#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/63/2206350.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206350
loop_
_publ_author_name
'Jie Liu'
'Jun-Hong Zhang'
'Da-Qi Wang'
'Jian-Min Dou'
_publ_section_title
;Bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene]potassium(I)}
 bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
;
_journal_coeditor_code           BR6206
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1652
_journal_page_last               m1654
_journal_paper_doi               10.1107/S1600536805023536
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[K (C14 H20 O5)]2 [Zn (C3 S5)2]'
_chemical_formula_moiety         '2C28 H40 K O10, C6 S10 Zn'
_chemical_formula_sum            'C62 H80 K2 O20 S10 Zn'
_chemical_formula_weight         1609.43
_chemical_melting_point          576
_chemical_name_systematic
;
bis{bis[2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-
triene]potassium(I)}
bis(2-thioxo-4,5-dihydro-1,3-dithiole-4,5-dithiolato)zinc(II)
;
_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_method           SHELXL-97
_cell_angle_alpha                98.832(2)
_cell_angle_beta                 94.633(3)
_cell_angle_gamma                103.500(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9614(12)
_cell_length_b                   16.1352(17)
_cell_length_c                   22.026(2)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.573
_cell_measurement_theta_min      2.244
_cell_volume                     3715.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20681
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7916
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                4843
_reflns_number_total             12981
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6206.cif
_cod_data_source_block           I
_cod_database_code               2206350
_cod_database_fobs_code          2206350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Zn1 0.80837(5) 0.77434(3) 0.25948(2) 0.05694(18) Uani d . 1 Zn
K1 0.81006(10) 0.23725(6) 0.02839(4) 0.0553(3) Uani d . 1 K
K2 0.19059(10) 0.79449(6) 0.55804(4) 0.0613(3) Uani d . 1 K
O1 0.8512(3) 0.3957(2) -0.02329(17) 0.0718(11) Uani d . 1 O
O2 0.9686(3) 0.2918(2) -0.06797(14) 0.0700(11) Uani d . 1 O
O3 1.0468(3) 0.1945(2) 0.01109(17) 0.0692(10) Uani d . 1 O
O4 1.0168(3) 0.3097(2) 0.11880(14) 0.0682(10) Uani d . 1 O
O5 0.8291(3) 0.4031(2) 0.09935(16) 0.0696(10) Uani d . 1 O
O6 0.5533(3) 0.1695(2) -0.05673(17) 0.0809(12) Uani d . 1 O
O7 0.5408(3) 0.22813(19) 0.05565(17) 0.0684(10) Uani d . 1 O
O8 0.7138(3) 0.2008(2) 0.14367(14) 0.0676(10) Uani d . 1 O
O9 0.7763(3) 0.0709(2) 0.05511(17) 0.0748(11) Uani d . 1 O
O10 0.7530(4) 0.0949(2) -0.07075(16) 0.0845(12) Uani d . 1 O
O11 0.4136(3) 0.8081(2) 0.48125(14) 0.0756(11) Uani d . 1 O
O12 0.4698(3) 0.8246(2) 0.59584(15) 0.0702(11) Uani d . 1 O
O13 0.3310(4) 0.9051(2) 0.67195(16) 0.0921(13) Uani d . 1 O
O14 0.2232(4) 0.9718(2) 0.5752(2) 0.1019(13) Uani d U 1 O
O15 0.2169(4) 0.8764(2) 0.45521(16) 0.0832(11) Uani d U 1 O
O16 0.1276(3) 0.6021(2) 0.51713(17) 0.0724(11) Uani d . 1 O
O17 -0.0122(4) 0.6781(2) 0.46495(14) 0.0722(11) Uani d . 1 O
O18 -0.0597(3) 0.8200(2) 0.5352(2) 0.0846(12) Uani d . 1 O
O19 0.0286(4) 0.7726(2) 0.64919(17) 0.0849(12) Uani d . 1 O
O20 0.2164(3) 0.6754(2) 0.63589(16) 0.0763(11) Uani d . 1 O
S1 0.62181(15) 0.47340(8) 0.22275(6) 0.0802(5) Uani d . 1 S
S2 0.47778(14) 0.55338(8) 0.30311(6) 0.0753(4) Uani d . 1 S
S3 0.39017(16) 0.36373(9) 0.25797(6) 0.1007(6) Uani d . 1 S
S4 0.63489(14) 0.73300(8) 0.31142(6) 0.0797(5) Uani d . 1 S
S5 0.81342(13) 0.63429(8) 0.21641(6) 0.0688(4) Uani d . 1 S
S6 1.17985(13) 0.99917(8) 0.27696(6) 0.0715(4) Uani d . 1 S
S7 1.01083(13) 1.01994(8) 0.17941(6) 0.0641(4) Uani d DU 1 S
S8 1.26746(14) 1.14057(8) 0.20655(6) 0.0781(5) Uani d . 1 S
S9 0.79703(12) 0.87453(8) 0.19411(5) 0.0568(4) Uani d . 1 S
S10 1.00079(14) 0.85304(9) 0.31391(6) 0.0814(5) Uani d . 1 S
C1 0.8233(6) 0.3702(4) -0.0866(3) 0.0633(16) Uani d . 1 C
C2 0.7406(6) 0.3972(4) -0.1240(3) 0.097(2) Uani d . 1 C
H2 0.6969 0.4369 -0.1079 0.117 Uiso calc R 1 H
C3 0.7241(8) 0.3635(5) -0.1865(4) 0.128(4) Uani d . 1 C
H3 0.6673 0.3806 -0.2127 0.154 Uiso calc R 1 H
C4 0.7870(9) 0.3070(6) -0.2109(4) 0.138(4) Uani d . 1 C
H4 0.7731 0.2857 -0.2532 0.165 Uiso calc R 1 H
C5 0.8725(6) 0.2802(4) -0.1737(3) 0.099(2) Uani d . 1 C
H5 0.9172 0.2417 -0.1906 0.119 Uiso calc R 1 H
C6 0.8898(6) 0.3119(4) -0.1110(3) 0.0665(16) Uani d . 1 C
C7 1.0403(5) 0.2319(3) -0.0874(2) 0.0801(18) Uani d . 1 C
H7A 1.0902 0.2510 -0.1194 0.096 Uiso calc R 1 H
H7B 0.9848 0.1752 -0.1038 0.096 Uiso calc R 1 H
C8 1.1225(5) 0.2283(3) -0.0328(3) 0.0850(19) Uani d . 1 C
H8A 1.1786 0.1916 -0.0443 0.102 Uiso calc R 1 H
H8B 1.1738 0.2859 -0.0151 0.102 Uiso calc R 1 H
C9 1.1125(5) 0.2055(3) 0.0705(3) 0.0877(19) Uani d . 1 C
H9A 1.1936 0.1923 0.0662 0.105 Uiso calc R 1 H
H9B 1.0653 0.1640 0.0929 0.105 Uiso calc R 1 H
C10 1.1343(5) 0.2932(3) 0.1076(2) 0.0823(18) Uani d . 1 C
H10A 1.1851 0.2971 0.1466 0.099 Uiso calc R 1 H
H10B 1.1794 0.3359 0.0855 0.099 Uiso calc R 1 H
C11 1.0302(5) 0.3951(3) 0.1496(2) 0.0837(18) Uani d . 1 C
H11A 1.0752 0.4358 0.1259 0.100 Uiso calc R 1 H
H11B 1.0785 0.4042 0.1899 0.100 Uiso calc R 1 H
C12 0.9035(5) 0.4097(3) 0.1566(2) 0.0834(19) Uani d . 1 C
H12A 0.8591 0.3677 0.1795 0.100 Uiso calc R 1 H
H12B 0.9132 0.4669 0.1808 0.100 Uiso calc R 1 H
C13 0.8572(5) 0.4791(3) 0.0731(3) 0.0837(19) Uani d . 1 C
H13A 0.9480 0.5006 0.0749 0.100 Uiso calc R 1 H
H13B 0.8245 0.5237 0.0962 0.100 Uiso calc R 1 H
C14 0.7984(5) 0.4584(3) 0.0081(3) 0.0802(18) Uani d . 1 C
H14A 0.7076 0.4363 0.0060 0.096 Uiso calc R 1 H
H14B 0.8148 0.5100 -0.0106 0.096 Uiso calc R 1 H
C15 0.5041(5) 0.2395(4) -0.0469(3) 0.0721(18) Uani d . 1 C
C16 0.4644(5) 0.2789(4) -0.0923(3) 0.096(2) Uani d . 1 C
H16 0.4680 0.2568 -0.1334 0.115 Uiso calc R 1 H
C17 0.4189(7) 0.3511(5) -0.0779(4) 0.125(4) Uani d . 1 C
H17 0.3881 0.3758 -0.1095 0.150 Uiso calc R 1 H
C18 0.4189(7) 0.3867(5) -0.0179(4) 0.126(3) Uani d . 1 C
H18 0.3929 0.4375 -0.0083 0.152 Uiso calc R 1 H
C19 0.4582(5) 0.3467(4) 0.0295(3) 0.088(2) Uani d . 1 C
H19 0.4565 0.3696 0.0707 0.106 Uiso calc R 1 H
C20 0.4990(5) 0.2736(4) 0.0141(3) 0.0679(17) Uani d . 1 C
C21 0.5429(5) 0.2590(3) 0.1197(2) 0.0801(18) Uani d . 1 C
H21A 0.4588 0.2618 0.1291 0.096 Uiso calc R 1 H
H21B 0.5989 0.3166 0.1316 0.096 Uiso calc R 1 H
C22 0.5884(5) 0.1977(4) 0.1533(2) 0.0795(18) Uani d . 1 C
H22A 0.5830 0.2128 0.1972 0.095 Uiso calc R 1 H
H22B 0.5361 0.1395 0.1386 0.095 Uiso calc R 1 H
C23 0.7559(5) 0.1297(4) 0.1579(2) 0.0824(18) Uani d . 1 C
H23A 0.7230 0.1143 0.1953 0.099 Uiso calc R 1 H
H23B 0.8475 0.1462 0.1661 0.099 Uiso calc R 1 H
C24 0.7164(5) 0.0522(3) 0.1072(3) 0.0793(18) Uani d . 1 C
H24A 0.7396 0.0031 0.1210 0.095 Uiso calc R 1 H
H24B 0.6254 0.0375 0.0965 0.095 Uiso calc R 1 H
C25 0.7386(6) -0.0001(3) 0.0057(3) 0.102(2) Uani d . 1 C
H25A 0.6472 -0.0171 -0.0032 0.123 Uiso calc R 1 H
H25B 0.7672 -0.0491 0.0164 0.123 Uiso calc R 1 H
C26 0.7953(6) 0.0267(4) -0.0488(3) 0.105(2) Uani d . 1 C
H26A 0.8864 0.0450 -0.0385 0.126 Uiso calc R 1 H
H26B 0.7765 -0.0231 -0.0820 0.126 Uiso calc R 1 H
C27 0.6396(6) 0.0666(4) -0.1112(3) 0.102(2) Uani d . 1 C
H27A 0.5813 0.0217 -0.0959 0.122 Uiso calc R 1 H
H27B 0.6564 0.0423 -0.1518 0.122 Uiso calc R 1 H
C28 0.5823(5) 0.1400(4) -0.1159(2) 0.091(2) Uani d . 1 C
H28A 0.6410 0.1861 -0.1299 0.109 Uiso calc R 1 H
H28B 0.5061 0.1214 -0.1452 0.109 Uiso calc R 1 H
C29 0.4646(5) 0.7446(3) 0.4985(3) 0.0566(15) Uani d . 1 C
C30 0.4869(5) 0.6769(4) 0.4594(2) 0.0738(17) Uani d . 1 C
H30 0.4675 0.6708 0.4168 0.089 Uiso calc R 1 H
C31 0.5387(6) 0.6174(4) 0.4843(3) 0.092(2) Uani d . 1 C
H31 0.5538 0.5710 0.4581 0.110 Uiso calc R 1 H
C32 0.5679(5) 0.6254(4) 0.5459(4) 0.093(2) Uani d . 1 C
H32 0.6013 0.5840 0.5616 0.111 Uiso calc R 1 H
C33 0.5484(5) 0.6945(4) 0.5857(3) 0.0739(17) Uani d . 1 C
H33 0.5700 0.7006 0.6282 0.089 Uiso calc R 1 H
C34 0.4967(5) 0.7542(3) 0.5617(3) 0.0595(15) Uani d . 1 C
C35 0.4973(5) 0.8388(3) 0.6604(2) 0.0813(18) Uani d . 1 C
H35A 0.5865 0.8444 0.6720 0.098 Uiso calc R 1 H
H35B 0.4490 0.7907 0.6769 0.098 Uiso calc R 1 H
C36 0.4625(6) 0.9199(4) 0.6846(2) 0.093(2) Uani d . 1 C
H36A 0.4880 0.9360 0.7289 0.112 Uiso calc R 1 H
H36B 0.5046 0.9665 0.6649 0.112 Uiso calc R 1 H
C37 0.2844(6) 0.9798(4) 0.6806(3) 0.119(3) Uani d . 1 C
H37A 0.3315 1.0187 0.7173 0.142 Uiso calc R 1 H
H37B 0.1968 0.9631 0.6882 0.142 Uiso calc R 1 H
C38 0.2916(7) 1.0261(4) 0.6293(3) 0.125(3) Uani d U 1 C
H38A 0.2574 1.0762 0.6387 0.150 Uiso calc R 1 H
H38B 0.3793 1.0464 0.6228 0.150 Uiso calc R 1 H
C39 0.2370(7) 1.0098(4) 0.5218(3) 0.135(2) Uani d U 1 C
H39A 0.2030 1.0605 0.5268 0.162 Uiso calc R 1 H
H39B 0.3263 1.0290 0.5181 0.162 Uiso calc R 1 H
C40 0.1770(6) 0.9544(4) 0.4677(3) 0.121(2) Uani d U 1 C
H40A 0.1916 0.9849 0.4332 0.145 Uiso calc R 1 H
H40B 0.0867 0.9397 0.4700 0.145 Uiso calc R 1 H
C41 0.3116(5) 0.8771(4) 0.4161(2) 0.0835(19) Uani d . 1 C
H41A 0.3785 0.9298 0.4287 0.100 Uiso calc R 1 H
H41B 0.2768 0.8755 0.3739 0.100 Uiso calc R 1 H
C42 0.3631(5) 0.8007(3) 0.4193(2) 0.0742(17) Uani d . 1 C
H42A 0.2967 0.7478 0.4067 0.089 Uiso calc R 1 H
H42B 0.4285 0.7998 0.3922 0.089 Uiso calc R 1 H
C43 0.1198(5) 0.5866(4) 0.4543(3) 0.0637(16) Uani d . 1 C
C44 0.1799(5) 0.5346(4) 0.4197(3) 0.087(2) Uani d . 1 C
H44 0.2314 0.5059 0.4394 0.105 Uiso calc R 1 H
C45 0.1651(7) 0.5239(5) 0.3556(4) 0.114(3) Uani d . 1 C
H45 0.2048 0.4876 0.3320 0.137 Uiso calc R 1 H
C46 0.0911(8) 0.5678(5) 0.3281(3) 0.115(3) Uani d . 1 C
H46 0.0820 0.5622 0.2852 0.138 Uiso calc R 1 H
C47 0.0291(6) 0.6204(3) 0.3622(3) 0.088(2) Uani d . 1 C
H47 -0.0222 0.6490 0.3424 0.106 Uiso calc R 1 H
C48 0.0436(6) 0.6302(3) 0.4256(3) 0.0613(16) Uani d . 1 C
C49 -0.0928(5) 0.7232(3) 0.4398(2) 0.0885(19) Uani d . 1 C
H49A -0.1557 0.6845 0.4081 0.106 Uiso calc R 1 H
H49B -0.0451 0.7696 0.4215 0.106 Uiso calc R 1 H
C50 -0.1544(5) 0.7588(3) 0.4922(3) 0.101(2) Uani d . 1 C
H50A -0.2171 0.7866 0.4770 0.121 Uiso calc R 1 H
H50B -0.1964 0.7123 0.5122 0.121 Uiso calc R 1 H
C51 -0.1008(6) 0.8426(3) 0.5935(3) 0.111(2) Uani d . 1 C
H51A -0.1866 0.8487 0.5869 0.133 Uiso calc R 1 H
H51B -0.0477 0.8984 0.6140 0.133 Uiso calc R 1 H
C52 -0.0972(6) 0.7773(4) 0.6351(3) 0.109(2) Uani d . 1 C
H52A -0.1315 0.7942 0.6730 0.130 Uiso calc R 1 H
H52B -0.1486 0.7209 0.6148 0.130 Uiso calc R 1 H
C53 0.0389(6) 0.7094(4) 0.6852(2) 0.100(2) Uani d . 1 C
H53A -0.0153 0.6537 0.6652 0.120 Uiso calc R 1 H
H53B 0.0125 0.7246 0.7255 0.120 Uiso calc R 1 H
C54 0.1725(6) 0.7040(4) 0.6923(3) 0.106(2) Uani d . 1 C
H54A 0.2255 0.7607 0.7108 0.127 Uiso calc R 1 H
H54B 0.1814 0.6647 0.7206 0.127 Uiso calc R 1 H
C55 0.1826(5) 0.5849(3) 0.6168(2) 0.0836(18) Uani d . 1 C
H55A 0.0941 0.5622 0.6208 0.100 Uiso calc R 1 H
H55B 0.2324 0.5587 0.6431 0.100 Uiso calc R 1 H
C56 0.2052(4) 0.5624(3) 0.5512(2) 0.0707(16) Uani d . 1 C
H56A 0.2934 0.5846 0.5465 0.085 Uiso calc R 1 H
H56B 0.1821 0.5002 0.5375 0.085 Uiso calc R 1 H
C57 0.4916(5) 0.4575(3) 0.26050(18) 0.0603(14) Uani d . 1 C
C58 0.6094(4) 0.6235(3) 0.28281(19) 0.0521(13) Uani d . 1 C
C59 0.6791(4) 0.5849(3) 0.24475(19) 0.0518(14) Uani d . 1 C
C60 1.1575(4) 1.0585(2) 0.21915(17) 0.0442(12) Uani d DU 1 C
C61 0.9497(4) 0.9367(3) 0.21830(19) 0.0445(12) Uani d . 1 C
C62 1.0296(4) 0.9281(3) 0.26553(19) 0.0517(14) Uani d . 1 C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S4 Zn1 S10 120.26(5) y
S4 Zn1 S5 95.64(5) y
S10 Zn1 S5 112.18(5) y
S4 Zn1 S9 116.65(5) y
S10 Zn1 S9 94.80(5) y
S5 Zn1 S9 119.07(5) y
O9 K1 O4 94.54(10) ?
O9 K1 O10 61.19(11) ?
O4 K1 O10 133.84(12) ?
O9 K1 O5 134.55(11) ?
O4 K1 O5 61.13(10) ?
O10 K1 O5 161.77(12) ?
O9 K1 O3 75.50(10) ?
O4 K1 O3 60.89(10) ?
O10 K1 O3 74.61(11) ?
O5 K1 O3 115.29(10) ?
O9 K1 O1 168.97(11) ?
O4 K1 O1 91.23(10) ?
O10 K1 O1 108.23(11) ?
O5 K1 O1 56.43(10) ?
O3 K1 O1 99.30(10) ?
O9 K1 O8 60.65(10) ?
O4 K1 O8 75.72(10) ?
O10 K1 O8 115.43(10) ?
O5 K1 O8 75.67(10) ?
O3 K1 O8 114.23(11) ?
O1 K1 O8 130.10(11) ?
O9 K1 O2 120.59(11) ?
O4 K1 O2 89.86(10) ?
O10 K1 O2 73.82(9) ?
O5 K1 O2 98.57(10) ?
O3 K1 O2 55.79(10) ?
O1 K1 O2 49.93(10) ?
O8 K1 O2 165.54(10) ?
O9 K1 O7 87.30(10) ?
O4 K1 O7 121.94(10) ?
O10 K1 O7 97.10(10) ?
O5 K1 O7 77.04(9) ?
O3 K1 O7 162.80(10) ?
O1 K1 O7 97.61(10) ?
O8 K1 O7 55.20(10) ?
O2 K1 O7 137.20(11) ?
O9 K1 O6 87.25(10) ?
O4 K1 O6 170.45(11) ?
O10 K1 O6 54.86(11) ?
O5 K1 O6 111.29(11) ?
O3 K1 O6 128.54(11) ?
O1 K1 O6 88.61(9) ?
O8 K1 O6 97.14(10) ?
O2 K1 O6 97.31(10) ?
O7 K1 O6 48.70(10) ?
O14 K2 O15 61.33(11) ?
O14 K2 O19 93.99(12) ?
O15 K2 O19 138.58(13) ?
O14 K2 O20 134.91(13) ?
O15 K2 O20 158.44(12) ?
O19 K2 O20 61.65(12) ?
O14 K2 O18 74.71(12) ?
O15 K2 O18 79.53(11) ?
O19 K2 O18 61.20(12) ?
O20 K2 O18 115.98(11) ?
O14 K2 O13 59.53(12) ?
O15 K2 O13 112.60(11) ?
O19 K2 O13 74.13(11) ?
O20 K2 O13 76.78(11) ?
O18 K2 O13 111.96(13) ?
O14 K2 O17 120.53(12) ?
O15 K2 O17 77.88(10) ?
O19 K2 O17 89.55(11) ?
O20 K2 O17 98.03(10) ?
O18 K2 O17 55.83(11) ?
O13 K2 O17 163.47(12) ?
O14 K2 O16 169.34(12) ?
O15 K2 O16 109.85(11) ?
O19 K2 O16 89.59(11) ?
O20 K2 O16 55.32(10) ?
O18 K2 O16 98.40(10) ?
O13 K2 O16 131.13(12) ?
O17 K2 O16 49.37(9) ?
O14 K2 O12 88.61(11) ?
O15 K2 O12 95.45(10) ?
O19 K2 O12 118.09(11) ?
O20 K2 O12 73.70(9) ?
O18 K2 O12 163.01(10) ?
O13 K2 O12 54.81(11) ?
O17 K2 O12 139.36(11) ?
O16 K2 O12 98.56(9) ?
O14 K2 O11 90.56(11) ?
O15 K2 O11 54.63(10) ?
O19 K2 O11 165.98(12) ?
O20 K2 O11 106.19(11) ?
O18 K2 O11 132.81(11) ?
O13 K2 O11 96.98(11) ?
O17 K2 O11 99.54(10) ?
O16 K2 O11 88.32(9) ?
O12 K2 O11 48.70(9) ?
C1 O1 C14 120.3(5) ?
C1 O1 K1 106.2(3) ?
C14 O1 K1 113.2(3) ?
C6 O2 C7 118.8(5) ?
C6 O2 K1 105.3(3) ?
C7 O2 K1 112.3(3) ?
C9 O3 C8 114.1(4) ?
C9 O3 K1 106.6(3) ?
C8 O3 K1 121.2(3) ?
C10 O4 C11 111.8(4) ?
C10 O4 K1 118.5(3) ?
C11 O4 K1 117.8(3) ?
C13 O5 C12 113.7(4) ?
C13 O5 K1 121.6(3) ?
C12 O5 K1 108.0(3) ?
C15 O6 C28 120.1(5) ?
C15 O6 K1 101.1(3) ?
C28 O6 K1 106.4(3) ?
C20 O7 C21 118.2(4) ?
C20 O7 K1 102.5(3) ?
C21 O7 K1 108.6(3) ?
C22 O8 C23 114.3(4) ?
C22 O8 K1 121.9(3) ?
C23 O8 K1 106.7(3) ?
C24 O9 C25 110.9(4) ?
C24 O9 K1 118.3(3) ?
C25 O9 K1 118.4(3) ?
C27 O10 C26 113.8(5) ?
C27 O10 K1 125.4(3) ?
C26 O10 K1 107.0(3) ?
C29 O11 C42 119.7(4) ?
C29 O11 K2 100.7(3) ?
C42 O11 K2 106.6(3) ?
C34 O12 C35 118.6(4) ?
C34 O12 K2 102.2(3) ?
C35 O12 K2 111.0(3) ?
C36 O13 C37 115.2(5) ?
C36 O13 K2 121.8(3) ?
C37 O13 K2 106.7(3) ?
C38 O14 C39 113.3(5) ?
C38 O14 K2 121.3(3) ?
C39 O14 K2 116.3(3) ?
C41 O15 C40 115.8(5) ?
C41 O15 K2 126.6(3) ?
C40 O15 K2 108.5(3) ?
C43 O16 C56 118.7(4) ?
C43 O16 K2 107.2(3) ?
C56 O16 K2 112.3(3) ?
C48 O17 C49 118.0(5) ?
C48 O17 K2 107.3(3) ?
C49 O17 K2 111.9(3) ?
C51 O18 C50 113.5(5) ?
C51 O18 K2 107.5(3) ?
C50 O18 K2 121.0(3) ?
C53 O19 C52 113.1(5) ?
C53 O19 K2 117.1(3) ?
C52 O19 K2 118.1(3) ?
C55 O20 C54 114.0(4) ?
C55 O20 K2 124.4(3) ?
C54 O20 K2 106.7(3) ?
C57 S1 C59 100.0(2) ?
C57 S2 C58 98.7(2) ?
C58 S4 Zn1 94.81(17) ?
C59 S5 Zn1 94.98(15) ?
C60 S6 C62 98.2(2) ?
C60 S7 C61 100.3(2) ?
C61 S9 Zn1 94.74(15) ?
C62 S10 Zn1 95.34(16) ?
C2 C1 O1 126.1(7) ?
C2 C1 C6 120.9(6) ?
O1 C1 C6 113.0(6) ?
C1 C2 C3 117.6(7) ?
C1 C2 H2 121.2 ?
C3 C2 H2 121.2 ?
C4 C3 C2 122.3(10) ?
C4 C3 H3 118.9 ?
C2 C3 H3 118.9 ?
C3 C4 C5 120.7(10) ?
C3 C4 H4 119.7 ?
C5 C4 H4 119.7 ?
C6 C5 C4 118.3(8) ?
C6 C5 H5 120.8 ?
C4 C5 H5 120.8 ?
O2 C6 C5 126.1(7) ?
O2 C6 C1 113.8(6) ?
C5 C6 C1 120.1(6) ?
O2 C7 C8 106.6(4) ?
O2 C7 H7A 110.4 ?
C8 C7 H7A 110.4 ?
O2 C7 H7B 110.4 ?
C8 C7 H7B 110.4 ?
H7A C7 H7B 108.6 ?
O3 C8 C7 108.9(5) ?
O3 C8 H8A 109.9 ?
C7 C8 H8A 109.9 ?
O3 C8 H8B 109.9 ?
C7 C8 H8B 109.9 ?
H8A C8 H8B 108.3 ?
O3 C9 C10 114.7(4) ?
O3 C9 H9A 108.6 ?
C10 C9 H9A 108.6 ?
O3 C9 H9B 108.6 ?
C10 C9 H9B 108.6 ?
H9A C9 H9B 107.6 ?
O4 C10 C9 108.9(5) ?
O4 C10 H10A 109.9 ?
C9 C10 H10A 109.9 ?
O4 C10 H10B 109.9 ?
C9 C10 H10B 109.9 ?
H10A C10 H10B 108.3 ?
O4 C11 C12 109.1(5) ?
O4 C11 H11A 109.9 ?
C12 C11 H11A 109.9 ?
O4 C11 H11B 109.9 ?
C12 C11 H11B 109.9 ?
H11A C11 H11B 108.3 ?
O5 C12 C11 113.5(4) ?
O5 C12 H12A 108.9 ?
C11 C12 H12A 108.9 ?
O5 C12 H12B 108.9 ?
C11 C12 H12B 108.9 ?
H12A C12 H12B 107.7 ?
O5 C13 C14 108.8(4) ?
O5 C13 H13A 109.9 ?
C14 C13 H13A 109.9 ?
O5 C13 H13B 109.9 ?
C14 C13 H13B 109.9 ?
H13A C13 H13B 108.3 ?
O1 C14 C13 107.5(4) ?
O1 C14 H14A 110.2 ?
C13 C14 H14A 110.2 ?
O1 C14 H14B 110.2 ?
C13 C14 H14B 110.2 ?
H14A C14 H14B 108.5 ?
O6 C15 C16 124.6(7) ?
O6 C15 C20 116.4(6) ?
C16 C15 C20 118.9(7) ?
C15 C16 C17 120.7(8) ?
C15 C16 H16 119.6 ?
C17 C16 H16 119.6 ?
C18 C17 C16 120.3(9) ?
C18 C17 H17 119.9 ?
C16 C17 H17 119.9 ?
C17 C18 C19 119.9(9) ?
C17 C18 H18 120.1 ?
C19 C18 H18 120.1 ?
C20 C19 C18 118.7(7) ?
C20 C19 H19 120.6 ?
C18 C19 H19 120.6 ?
C19 C20 O7 125.0(7) ?
C19 C20 C15 121.4(6) ?
O7 C20 C15 113.6(6) ?
O7 C21 C22 106.9(4) ?
O7 C21 H21A 110.3 ?
C22 C21 H21A 110.3 ?
O7 C21 H21B 110.3 ?
C22 C21 H21B 110.3 ?
H21A C21 H21B 108.6 ?
O8 C22 C21 109.3(4) ?
O8 C22 H22A 109.8 ?
C21 C22 H22A 109.8 ?
O8 C22 H22B 109.8 ?
C21 C22 H22B 109.8 ?
H22A C22 H22B 108.3 ?
O8 C23 C24 113.0(4) ?
O8 C23 H23A 109.0 ?
C24 C23 H23A 109.0 ?
O8 C23 H23B 109.0 ?
C24 C23 H23B 109.0 ?
H23A C23 H23B 107.8 ?
O9 C24 C23 109.2(5) ?
O9 C24 H24A 109.8 ?
C23 C24 H24A 109.8 ?
O9 C24 H24B 109.8 ?
C23 C24 H24B 109.8 ?
H24A C24 H24B 108.3 ?
O9 C25 C26 107.9(5) ?
O9 C25 H25A 110.1 ?
C26 C25 H25A 110.1 ?
O9 C25 H25B 110.1 ?
C26 C25 H25B 110.1 ?
H25A C25 H25B 108.4 ?
O10 C26 C25 114.5(5) ?
O10 C26 H26A 108.6 ?
C25 C26 H26A 108.6 ?
O10 C26 H26B 108.6 ?
C25 C26 H26B 108.6 ?
H26A C26 H26B 107.6 ?
O10 C27 C28 110.0(5) ?
O10 C27 H27A 109.7 ?
C28 C27 H27A 109.7 ?
O10 C27 H27B 109.7 ?
C28 C27 H27B 109.7 ?
H27A C27 H27B 108.2 ?
O6 C28 C27 107.4(5) ?
O6 C28 H28A 110.2 ?
C27 C28 H28A 110.2 ?
O6 C28 H28B 110.2 ?
C27 C28 H28B 110.2 ?
H28A C28 H28B 108.5 ?
O11 C29 C30 125.9(5) ?
O11 C29 C34 113.9(5) ?
C30 C29 C34 120.2(5) ?
C29 C30 C31 118.8(5) ?
C29 C30 H30 120.6 ?
C31 C30 H30 120.6 ?
C32 C31 C30 121.4(7) ?
C32 C31 H31 119.3 ?
C30 C31 H31 119.3 ?
C31 C32 C33 120.5(7) ?
C31 C32 H32 119.8 ?
C33 C32 H32 119.8 ?
C34 C33 C32 118.9(6) ?
C34 C33 H33 120.5 ?
C32 C33 H33 120.5 ?
O12 C34 C33 125.1(6) ?
O12 C34 C29 114.6(5) ?
C33 C34 C29 120.3(5) ?
O12 C35 C36 106.8(4) ?
O12 C35 H35A 110.4 ?
C36 C35 H35A 110.4 ?
O12 C35 H35B 110.4 ?
C36 C35 H35B 110.4 ?
H35A C35 H35B 108.6 ?
O13 C36 C35 107.8(5) ?
O13 C36 H36A 110.1 ?
C35 C36 H36A 110.1 ?
O13 C36 H36B 110.1 ?
C35 C36 H36B 110.1 ?
H36A C36 H36B 108.5 ?
O13 C37 C38 114.7(6) ?
O13 C37 H37A 108.6 ?
C38 C37 H37A 108.6 ?
O13 C37 H37B 108.6 ?
C38 C37 H37B 108.6 ?
H37A C37 H37B 107.6 ?
O14 C38 C37 110.3(6) ?
O14 C38 H38A 109.6 ?
C37 C38 H38A 109.6 ?
O14 C38 H38B 109.6 ?
C37 C38 H38B 109.6 ?
H38A C38 H38B 108.1 ?
C40 C39 O14 113.6(6) ?
C40 C39 H39A 108.9 ?
O14 C39 H39A 108.9 ?
C40 C39 H39B 108.9 ?
O14 C39 H39B 108.9 ?
H39A C39 H39B 107.7 ?
C39 C40 O15 114.7(5) ?
C39 C40 H40A 108.6 ?
O15 C40 H40A 108.6 ?
C39 C40 H40B 108.6 ?
O15 C40 H40B 108.6 ?
H40A C40 H40B 107.6 ?
O15 C41 C42 109.0(4) ?
O15 C41 H41A 109.9 ?
C42 C41 H41A 109.9 ?
O15 C41 H41B 109.9 ?
C42 C41 H41B 109.9 ?
H41A C41 H41B 108.3 ?
O11 C42 C41 106.7(4) ?
O11 C42 H42A 110.4 ?
C41 C42 H42A 110.4 ?
O11 C42 H42B 110.4 ?
C41 C42 H42B 110.4 ?
H42A C42 H42B 108.6 ?
O16 C43 C44 126.0(7) ?
O16 C43 C48 113.9(6) ?
C44 C43 C48 120.1(6) ?
C43 C44 C45 120.9(7) ?
C43 C44 H44 119.6 ?
C45 C44 H44 119.6 ?
C46 C45 C44 118.4(9) ?
C46 C45 H45 120.8 ?
C44 C45 H45 120.8 ?
C45 C46 C47 121.6(9) ?
C45 C46 H46 119.2 ?
C47 C46 H46 119.2 ?
C48 C47 C46 119.7(7) ?
C48 C47 H47 120.2 ?
C46 C47 H47 120.2 ?
O17 C48 C47 126.4(7) ?
O17 C48 C43 114.2(6) ?
C47 C48 C43 119.4(6) ?
O17 C49 C50 106.1(5) ?
O17 C49 H49A 110.5 ?
C50 C49 H49A 110.5 ?
O17 C49 H49B 110.5 ?
C50 C49 H49B 110.5 ?
H49A C49 H49B 108.7 ?
O18 C50 C49 108.5(5) ?
O18 C50 H50A 110.0 ?
C49 C50 H50A 110.0 ?
O18 C50 H50B 110.0 ?
C49 C50 H50B 110.0 ?
H50A C50 H50B 108.4 ?
O18 C51 C52 113.4(5) ?
O18 C51 H51A 108.9 ?
C52 C51 H51A 108.9 ?
O18 C51 H51B 108.9 ?
C52 C51 H51B 108.9 ?
H51A C51 H51B 107.7 ?
O19 C52 C51 109.7(6) ?
O19 C52 H52A 109.7 ?
C51 C52 H52A 109.7 ?
O19 C52 H52B 109.7 ?
C51 C52 H52B 109.7 ?
H52A C52 H52B 108.2 ?
O19 C53 C54 108.7(5) ?
O19 C53 H53A 109.9 ?
C54 C53 H53A 109.9 ?
O19 C53 H53B 109.9 ?
C54 C53 H53B 109.9 ?
H53A C53 H53B 108.3 ?
O20 C54 C53 113.9(5) ?
O20 C54 H54A 108.8 ?
C53 C54 H54A 108.8 ?
O20 C54 H54B 108.8 ?
C53 C54 H54B 108.8 ?
H54A C54 H54B 107.7 ?
O20 C55 C56 109.9(4) ?
O20 C55 H55A 109.7 ?
C56 C55 H55A 109.7 ?
O20 C55 H55B 109.7 ?
C56 C55 H55B 109.7 ?
H55A C55 H55B 108.2 ?
O16 C56 C55 105.1(4) ?
O16 C56 H56A 110.7 ?
C55 C56 H56A 110.7 ?
O16 C56 H56B 110.7 ?
C55 C56 H56B 110.7 ?
H56A C56 H56B 108.8 ?
S3 C57 S1 125.4(3) ?
S3 C57 S2 123.3(3) ?
S1 C57 S2 111.3(3) ?
C59 C58 S4 127.3(4) ?
C59 C58 S2 115.2(3) ?
S4 C58 S2 117.6(3) ?
C58 C59 S5 127.1(3) ?
C58 C59 S1 114.7(4) ?
S5 C59 S1 118.2(3) ?
S8 C60 S7 126.2(3) ?
S8 C60 S6 122.8(3) ?
S7 C60 S6 111.0(2) ?
C62 C61 S9 126.8(3) ?
C62 C61 S7 114.5(3) ?
S9 C61 S7 118.6(3) ?
C61 C62 S10 127.1(4) ?
C61 C62 S6 115.9(3) ?
S10 C62 S6 116.9(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 S4 . 2.3159(14) y
Zn1 S10 . 2.3178(14) y
Zn1 S5 . 2.3276(13) y
Zn1 S9 . 2.3414(13) y
K1 O9 . 2.783(3) y
K1 O4 . 2.790(3) y
K1 O10 . 2.829(3) y
K1 O5 . 2.837(3) y
K1 O3 . 2.876(3) y
K1 O1 . 2.911(3) y
K1 O8 . 2.917(3) y
K1 O2 . 2.959(3) y
K1 O7 . 3.034(3) y
K1 O6 . 3.117(3) y
K2 O14 . 2.762(4) y
K2 O15 . 2.794(3) y
K2 O19 . 2.795(4) y
K2 O20 . 2.811(3) y
K2 O18 . 2.884(4) y
K2 O13 . 2.927(4) y
K2 O17 . 2.967(3) y
K2 O16 . 2.994(3) y
K2 O12 . 3.011(3) y
K2 O11 . 3.069(3) y
O1 C1 . 1.379(5) ?
O1 C14 . 1.400(5) ?
O2 C6 . 1.357(5) ?
O2 C7 . 1.420(5) ?
O3 C9 . 1.406(5) ?
O3 C8 . 1.414(5) ?
O4 C10 . 1.408(5) ?
O4 C11 . 1.408(5) ?
O5 C13 . 1.415(5) ?
O5 C12 . 1.421(5) ?
O6 C15 . 1.357(6) ?
O6 C28 . 1.404(5) ?
O7 C20 . 1.372(5) ?
O7 C21 . 1.420(4) ?
O8 C22 . 1.399(5) ?
O8 C23 . 1.400(5) ?
O9 C24 . 1.405(5) ?
O9 C25 . 1.412(5) ?
O10 C27 . 1.406(5) ?
O10 C26 . 1.422(6) ?
O11 C29 . 1.364(5) ?
O11 C42 . 1.407(4) ?
O12 C34 . 1.369(5) ?
O12 C35 . 1.400(4) ?
O13 C36 . 1.402(5) ?
O13 C37 . 1.409(6) ?
O14 C38 . 1.407(6) ?
O14 C39 . 1.409(6) ?
O15 C41 . 1.401(5) ?
O15 C40 . 1.421(5) ?
O16 C43 . 1.360(5) ?
O16 C56 . 1.413(4) ?
O17 C48 . 1.351(5) ?
O17 C49 . 1.400(5) ?
O18 C51 . 1.416(5) ?
O18 C50 . 1.423(5) ?
O19 C53 . 1.404(5) ?
O19 C52 . 1.411(6) ?
O20 C55 . 1.406(5) ?
O20 C54 . 1.419(5) ?
S1 C57 . 1.697(5) y
S1 C59 . 1.738(4) y
S2 C57 . 1.727(4) y
S2 C58 . 1.749(4) y
S3 C57 . 1.645(4) y
S3 S8 1_445 3.5034(19) y
S4 C58 . 1.731(4) y
S5 C59 . 1.716(5) y
S6 C60 . 1.741(4) y
S6 C62 . 1.747(4) y
S7 C60 . 1.696(4) y
S7 C61 . 1.735(4) y
S8 C60 . 1.645(4) y
S9 C61 . 1.732(4) y
S10 C62 . 1.725(4) y
C1 C2 . 1.366(6) ?
C1 C6 . 1.390(6) ?
C2 C3 . 1.383(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.341(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.380(6) ?
C5 H5 . 0.9300 ?
C7 C8 . 1.461(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.478(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.478(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.477(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.359(6) ?
C15 C20 . 1.383(6) ?
C16 C17 . 1.374(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.359(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.398(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.361(6) ?
C19 H19 . 0.9300 ?
C21 C22 . 1.474(5) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.496(5) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.472(6) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.478(6) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.365(6) ?
C29 C34 . 1.384(6) ?
C30 C31 . 1.381(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.346(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.377(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.376(6) ?
C33 H33 . 0.9300 ?
C35 C36 . 1.482(6) ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
C36 H36A . 0.9700 ?
C36 H36B . 0.9700 ?
C37 C38 . 1.446(6) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C39 C40 . 1.388(6) ?
C39 H39A . 0.9700 ?
C39 H39B . 0.9700 ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 C42 . 1.480(5) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C44 . 1.364(6) ?
C43 C48 . 1.385(6) ?
C44 C45 . 1.389(7) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.359(8) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.380(7) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.372(6) ?
C47 H47 . 0.9300 ?
C49 C50 . 1.491(6) ?
C49 H49A . 0.9700 ?
C49 H49B . 0.9700 ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
C51 C52 . 1.505(6) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C53 C54 . 1.484(6) ?
C53 H53A . 0.9700 ?
C53 H53B . 0.9700 ?
C54 H54A . 0.9700 ?
C54 H54B . 0.9700 ?
C55 C56 . 1.490(5) ?
C55 H55A . 0.9700 ?
C55 H55B . 0.9700 ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
C58 C59 . 1.357(5) ?
C61 C62 . 1.350(5) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C30 H30 S2 . 0.93 2.93 3.685(5) 140
C21 H21B S1 . 0.97 2.93 3.706(5) 138
C13 H13B S5 . 0.97 2.99 3.852(5) 149
C33 H33 S3 2_666 0.93 2.90 3.756(6) 154
C3 H3 S2 2_665 0.93 2.93 3.849(9) 171
C35 H35A S8 2_776 0.97 2.95 3.665(5) 131
C49 H49B S10 1_455 0.97 2.92 3.791(6) 150
C24 H24A S9 1_545 0.97 2.96 3.906(5) 165
C7 H7A S9 2_765 0.97 2.97 3.538(5) 119
