#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:57:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/22/7232207.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_7232207
loop_
_publ_author_name
'Castillo, Oscar'
'Delgado, Esther'
'Hernández, Diego'
'Hernández, Elisa'
'Martín, Avelino'
'Zamora, Félix'
_publ_section_title
;
 Synthesis and structural characterization of transition metal dithiolene
 derivatives containing divalent metals as counter-cations
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1423
_journal_paper_doi               10.1039/C8CE01916A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C34 H37 Cl7 K O6 S6 Zn3'
_chemical_formula_sum            'C34 H37 Cl7 K O6 S6 Zn3'
_chemical_formula_weight         1217.35
_chemical_name_common            DH194_transp_200K
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-04-04 deposited with the CCDC.
2019-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.417(2)
_cell_angle_beta                 112.4710(10)
_cell_angle_gamma                105.8270(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7557(4)
_cell_length_b                   13.7884(4)
_cell_length_c                   14.2273(4)
_cell_measurement_reflns_used    7363
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      20.3040
_cell_measurement_theta_min      2.4444
_cell_volume                     2348.67(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77400
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.896
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1029P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                5503
_reflns_number_total             8578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01916a2.cif
_cod_data_source_block           02190ElisaHernandez_transp
_cod_depositor_comments
'Adding full bibliography for 7232202--7232208.cif.'
_cod_database_code               7232207
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C1 0.1495(5) 0.5629(5) 0.9705(5) 0.0337(16) Uani d . . 1
C C2 0.0587(6) 0.6006(6) 0.9476(6) 0.0436(18) Uani d . . 1
C C3 0.0696(7) 0.6897(7) 1.0075(7) 0.054(2) Uani d . . 1
H H3 0.0073 0.7131 0.9914 0.065 Uiso calc U R 1
C C4 0.1656(7) 0.7440(6) 1.0875(7) 0.050(2) Uani d . . 1
H H4 0.1719 0.8057 1.1274 0.06 Uiso calc U R 1
C C5 0.2564(6) 0.7089(5) 1.1117(5) 0.0407(17) Uani d . . 1
C C6 0.2498(5) 0.6177(5) 1.0547(5) 0.0339(16) Uani d . . 1
C C8 0.6669(5) 0.8050(5) 0.9965(5) 0.0377(16) Uani d . . 1
C C9 0.6264(6) 0.8839(5) 1.0148(6) 0.0425(17) Uani d . . 1
C C10 0.6355(7) 0.9672(6) 0.9692(7) 0.058(2) Uani d . . 1
H H10 0.6067 1.0193 0.9825 0.07 Uiso calc U R 1
C C11 0.6878(7) 0.9739(6) 0.9031(8) 0.070(3) Uani d . . 1
H H11 0.6946 1.0311 0.8701 0.084 Uiso calc U R 1
C C12 0.7302(7) 0.8989(6) 0.8843(7) 0.057(2) Uani d . . 1
C C13 0.7203(6) 0.8107(6) 0.9290(6) 0.0448(18) Uani d . . 1
C C14 0.3992(5) 0.6981(5) 0.7772(5) 0.0336(15) Uani d . . 1
C C15 0.4170(6) 0.7878(6) 0.7368(6) 0.0448(18) Uani d . . 1
C C16 0.4743(7) 0.8000(6) 0.6751(6) 0.057(2) Uani d . . 1
C C17 0.5159(7) 0.7246(7) 0.6523(7) 0.061(2) Uani d . . 1
H H17 0.5607 0.7364 0.6148 0.073 Uiso calc U R 1
C C18 0.4917(6) 0.6316(6) 0.6846(6) 0.0490(19) Uani d . . 1
H H18 0.5152 0.5777 0.665 0.059 Uiso calc U R 1
C C19 0.4321(5) 0.6185(5) 0.7464(5) 0.0362(16) Uani d . . 1
C C20 0.3113(10) 0.4545(8) 0.3929(8) 0.086(3) Uani d . . 1
H H20A 0.2535 0.4082 0.327 0.103 Uiso calc U R 1
H H20B 0.3658 0.4198 0.4272 0.103 Uiso calc U R 1
C C21 0.3668(11) 0.5526(9) 0.3736(10) 0.100(4) Uani d . . 1
H H21A 0.3621 0.544 0.3021 0.12 Uiso calc U R 1
H H21B 0.4461 0.5802 0.4234 0.12 Uiso calc U R 1
C C22 0.3051(8) 0.6233(8) 0.3879(8) 0.075(3) Uani d . . 1
H H22A 0.2532 0.6301 0.3198 0.09 Uiso calc U R 1
H H22B 0.3579 0.6925 0.4272 0.09 Uiso calc U R 1
C C23 0.2412(8) 0.5734(8) 0.4486(9) 0.081(3) Uani d . . 1
H H23A 0.2681 0.6178 0.5176 0.097 Uiso calc U R 1
H H23B 0.1604 0.5613 0.4101 0.097 Uiso calc U R 1
C C24 -0.1138(13) 0.2247(16) 0.5768(13) 0.161(7) Uani d . . 1
H H24A -0.1252 0.2906 0.5613 0.193 Uiso calc U R 1
H H24B -0.164 0.1698 0.5144 0.193 Uiso calc U R 1
C C25 -0.1385(16) 0.2023(19) 0.6594(17) 0.208(11) Uani d . . 1
H H25A -0.2123 0.1487 0.6347 0.25 Uiso calc U R 1
H H25B -0.1395 0.2647 0.698 0.25 Uiso calc U R 1
C C26 -0.0510(15) 0.1653(12) 0.7264(14) 0.148(6) Uani d . . 1
H H26A -0.0792 0.0896 0.7184 0.178 Uiso calc U R 1
H H26B -0.0243 0.1976 0.8002 0.178 Uiso calc U R 1
C C27 0.0404(12) 0.1957(11) 0.6915(11) 0.117(4) Uani d . . 1
H H27A 0.1063 0.2497 0.7457 0.141 Uiso calc U R 1
H H27B 0.0627 0.1355 0.6775 0.141 Uiso calc U R 1
C C28 -0.0051(12) 0.2258(9) 0.2434(8) 0.107(4) Uani d . . 1
H H28A 0.0626 0.2395 0.2302 0.128 Uiso calc U R 1
H H28B -0.0301 0.2868 0.2358 0.128 Uiso calc U R 1
C C29 -0.0916(12) 0.1361(9) 0.1704(9) 0.130(6) Uani d . . 1
H H29A -0.1629 0.1503 0.1395 0.156 Uiso calc U R 1
H H29B -0.0715 0.1158 0.1139 0.156 Uiso calc U R 1
C C30 -0.1014(13) 0.0561(9) 0.2285(10) 0.129(5) Uani d . . 1
H H30A -0.0586 0.0111 0.2208 0.154 Uiso calc U R 1
H H30B -0.1803 0.0134 0.2053 0.154 Uiso calc U R 1
C C31 -0.0548(15) 0.1118(11) 0.3359(10) 0.167(8) Uani d . . 1
H H31A -0.1152 0.1206 0.3537 0.2 Uiso calc U R 1
H H31B -0.0161 0.0724 0.3838 0.2 Uiso calc U R 1
C C32 0.2936(17) 0.2058(15) 0.4978(14) 0.179(8) Uani d . . 1
H H32 0.2987 0.2346 0.4406 0.214 Uiso calc U R 1
C C33 0.3201(19) 0.1160(14) 0.5222(12) 0.183(9) Uani d . . 1
H H33A 0.2656 0.0546 0.4684 0.22 Uiso calc U R 1
H H33B 0.3956 0.1222 0.5277 0.22 Uiso calc U R 1
C C34 0.3150(15) 0.1094(10) 0.6166(10) 0.146(6) Uani d . . 1
H H34A 0.3813 0.0958 0.6657 0.175 Uiso calc U R 1
H H34B 0.2473 0.0538 0.6079 0.175 Uiso calc U R 1
C C35 0.3119(14) 0.2119(11) 0.6542(9) 0.138(6) Uani d . . 1
H H35A 0.2701 0.2053 0.698 0.165 Uiso calc U R 1
H H35B 0.3884 0.26 0.6959 0.165 Uiso calc U R 1
Cl Cl1 -0.06732(17) 0.53562(19) 0.84546(18) 0.0637(6) Uani d . . 1
Cl Cl2 0.37944(17) 0.78306(16) 1.21552(16) 0.0561(5) Uani d . . 1
Cl Cl3 0.56054(18) 0.87573(15) 1.09812(16) 0.0573(5) Uani d . . 1
Cl Cl4 0.7933(2) 0.9121(2) 0.7985(3) 0.0939(9) Uani d . . 1
Cl Cl5 0.39852(13) 0.49005(13) 0.77042(12) 0.0363(4) Uani d . . 1
Cl Cl6 0.4936(3) 0.9091(2) 0.6226(2) 0.0971(9) Uani d . . 1
Cl Cl7 0.06674(17) 0.54828(18) 0.63370(14) 0.0581(6) Uani d . . 1
K K1 0.11477(14) 0.35854(13) 0.51886(12) 0.0468(4) Uani d . . 1
O O1 0.2621(7) 0.4799(6) 0.4591(7) 0.099(2) Uani d . . 1
O O2 -0.0007(7) 0.2323(7) 0.6020(8) 0.122(3) Uani d . . 1
O O3 0.0187(6) 0.2062(5) 0.3462(5) 0.087(2) Uani d . . 1
O O4 0.2595(7) 0.2470(6) 0.5671(6) 0.107(3) Uani d . . 1
O O5 0.4443(4) 0.5038(3) 0.8881(3) 0.0336(10) Uani d . . 1
O O6 0.2726(3) 0.4554(3) 0.7269(3) 0.0360(11) Uani d . . 1
S S1 0.13087(14) 0.44805(14) 0.89066(13) 0.0373(4) Uani d . . 1
S S2 0.36683(13) 0.57338(13) 1.09688(12) 0.0332(4) Uani d . . 1
S S3 0.65012(13) 0.70057(13) 1.06094(13) 0.0323(4) Uani d . . 1
S S4 0.77576(17) 0.71784(16) 0.89848(17) 0.0509(5) Uani d . . 1
S S5 0.33690(14) 0.68979(13) 0.86651(13) 0.0346(4) Uani d . . 1
S S6 0.3693(2) 0.88338(16) 0.76517(17) 0.0573(6) Uani d . . 1
Zn Zn1 0.19286(6) 0.53193(6) 0.77831(6) 0.0352(2) Uani d . . 1
Zn Zn2 0.45734(6) 0.62236(6) 0.99052(6) 0.0314(2) Uani d . . 1
Zn Zn3 0.72528(6) 0.60096(6) 0.98839(6) 0.0346(2) Uani d . . 1
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'
Cl Cl 0.1484 0.1585 '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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C6 C1 C2 . . 118.6(6)
C6 C1 S1 . . 122.7(5)
C2 C1 S1 . . 118.6(5)
C3 C2 C1 . . 120.6(7)
C3 C2 Cl1 . . 118.7(6)
C1 C2 Cl1 . . 120.7(6)
C4 C3 C2 . . 121.5(7)
C4 C3 H3 . . 119.2
C2 C3 H3 . . 119.2
C3 C4 C5 . . 119.1(7)
C3 C4 H4 . . 120.4
C5 C4 H4 . . 120.4
C4 C5 C6 . . 121.9(7)
C4 C5 Cl2 . . 117.2(6)
C6 C5 Cl2 . . 120.9(5)
C1 C6 C5 . . 118.2(6)
C1 C6 S2 . . 122.8(5)
C5 C6 S2 . . 118.9(5)
C9 C8 C13 . . 119.7(6)
C9 C8 S3 . . 118.4(6)
C13 C8 S3 . . 122.0(5)
C10 C9 C8 . . 122.7(7)
C10 C9 Cl3 . . 118.2(6)
C8 C9 Cl3 . . 119.2(5)
C9 C10 C11 . . 118.2(8)
C9 C10 H10 . . 120.9
C11 C10 H10 . . 120.9
C12 C11 C10 . . 120.9(8)
C12 C11 H11 . . 119.5
C10 C11 H11 . . 119.5
C11 C12 C13 . . 122.2(8)
C11 C12 Cl4 . . 118.1(6)
C13 C12 Cl4 . . 119.7(7)
C8 C13 C12 . . 116.3(7)
C8 C13 S4 . . 125.0(5)
C12 C13 S4 . . 118.7(6)
C19 C14 C15 . . 118.7(6)
C19 C14 S5 . . 122.1(5)
C15 C14 S5 . . 119.2(5)
C16 C15 C14 . . 120.2(7)
C16 C15 S6 . . 119.5(6)
C14 C15 S6 . . 120.2(5)
C15 C16 C17 . . 120.8(7)
C15 C16 Cl6 . . 120.3(6)
C17 C16 Cl6 . . 118.8(6)
C16 C17 C18 . . 119.9(7)
C16 C17 H17 . . 120.0
C18 C17 H17 . . 120.0
C17 C18 C19 . . 119.2(7)
C17 C18 H18 . . 120.4
C19 C18 H18 . . 120.4
C14 C19 C18 . . 120.7(6)
C14 C19 Cl5 . . 126.7(5)
C18 C19 Cl5 . . 112.5(5)
O1 C20 C21 . . 105.6(9)
O1 C20 H20A . . 110.6
C21 C20 H20A . . 110.6
O1 C20 H20B . . 110.6
C21 C20 H20B . . 110.6
H20A C20 H20B . . 108.8
C20 C21 C22 . . 105.1(8)
C20 C21 H21A . . 110.7
C22 C21 H21A . . 110.7
C20 C21 H21B . . 110.7
C22 C21 H21B . . 110.7
H21A C21 H21B . . 108.8
C21 C22 C23 . . 105.7(8)
C21 C22 H22A . . 110.6
C23 C22 H22A . . 110.6
C21 C22 H22B . . 110.6
C23 C22 H22B . . 110.6
H22A C22 H22B . . 108.7
O1 C23 C22 . . 105.0(8)
O1 C23 K1 . . 48.1(4)
C22 C23 K1 . . 150.2(7)
O1 C23 H23A . . 110.8
C22 C23 H23A . . 110.8
K1 C23 H23A . . 93.4
O1 C23 H23B . . 110.8
C22 C23 H23B . . 110.8
K1 C23 H23B . . 75.5
H23A C23 H23B . . 108.8
C25 C24 O2 . . 109.4(14)
C25 C24 H24A . . 109.8
O2 C24 H24A . . 109.8
C25 C24 H24B . . 109.8
O2 C24 H24B . . 109.8
H24A C24 H24B . . 108.2
C24 C25 C26 . . 106.6(13)
C24 C25 H25A . . 110.4
C26 C25 H25A . . 110.4
C24 C25 H25B . . 110.4
C26 C25 H25B . . 110.4
H25A C25 H25B . . 108.6
C25 C26 C27 . . 105.5(12)
C25 C26 H26A . . 110.6
C27 C26 H26A . . 110.6
C25 C26 H26B . . 110.6
C27 C26 H26B . . 110.6
H26A C26 H26B . . 108.8
O2 C27 C26 . . 106.6(12)
O2 C27 H27A . . 110.4
C26 C27 H27A . . 110.4
O2 C27 H27B . . 110.4
C26 C27 H27B . . 110.4
H27A C27 H27B . . 108.6
O3 C28 C29 . . 107.9(9)
O3 C28 H28A . . 110.1
C29 C28 H28A . . 110.1
O3 C28 H28B . . 110.1
C29 C28 H28B . . 110.1
H28A C28 H28B . . 108.4
C30 C29 C28 . . 106.2(10)
C30 C29 H29A . . 110.5
C28 C29 H29A . . 110.5
C30 C29 H29B . . 110.5
C28 C29 H29B . . 110.5
H29A C29 H29B . . 108.7
C29 C30 C31 . . 104.0(10)
C29 C30 H30A . . 111.0
C31 C30 H30A . . 111.0
C29 C30 H30B . . 111.0
C31 C30 H30B . . 111.0
H30A C30 H30B . . 109.0
O3 C31 C30 . . 108.7(11)
O3 C31 H31A . . 109.9
C30 C31 H31A . . 109.9
O3 C31 H31B . . 109.9
C30 C31 H31B . . 109.9
H31A C31 H31B . . 108.3
O4 C32 C33 . . 112.3(12)
O4 C32 H32 . . 123.9
C33 C32 H32 . . 123.9
C34 C33 C32 . . 104.6(12)
C34 C33 H33A . . 110.8
C32 C33 H33A . . 110.8
C34 C33 H33B . . 110.8
C32 C33 H33B . . 110.8
H33A C33 H33B . . 108.9
C33 C34 C35 . . 104.5(11)
C33 C34 H34A . . 110.9
C35 C34 H34A . . 110.9
C33 C34 H34B . . 110.9
C35 C34 H34B . . 110.9
H34A C34 H34B . . 108.9
O4 C35 C34 . . 106.3(10)
O4 C35 H35A . . 110.5
C34 C35 H35A . . 110.5
O4 C35 H35B . . 110.5
C34 C35 H35B . . 110.5
H35A C35 H35B . . 108.7
O6 Cl5 O5 . . 108.2(3)
O6 Cl5 C19 . . 102.3(3)
O5 Cl5 C19 . . 105.0(3)
Zn1 Cl7 K1 . 2_566 158.62(10)
Zn1 Cl7 K1 . . 85.28(7)
K1 Cl7 K1 2_566 . 116.06(6)
O2 K1 O1 . . 170.1(3)
O2 K1 O3 . . 87.8(3)
O1 K1 O3 . . 95.4(2)
O2 K1 O4 . . 87.3(3)
O1 K1 O4 . . 84.3(3)
O3 K1 O4 . . 78.2(2)
O2 K1 O6 . . 86.8(2)
O1 K1 O6 . . 86.2(2)
O3 K1 O6 . . 153.52(19)
O4 K1 O6 . . 75.70(19)
O2 K1 Cl7 . 2_566 103.6(2)
O1 K1 Cl7 . 2_566 86.11(18)
O3 K1 Cl7 . 2_566 80.83(16)
O4 K1 Cl7 . 2_566 155.90(17)
O6 K1 Cl7 . 2_566 125.63(11)
O2 K1 Cl7 . . 86.7(2)
O1 K1 Cl7 . . 96.47(17)
O3 K1 Cl7 . . 141.78(17)
O4 K1 Cl7 . . 139.16(18)
O6 K1 Cl7 . . 63.66(10)
Cl7 K1 Cl7 2_566 . 63.94(6)
O2 K1 C23 . . 162.7(3)
O1 K1 C23 . . 22.7(2)
O3 K1 C23 . . 105.4(2)
O4 K1 C23 . . 106.2(3)
O6 K1 C23 . . 86.0(2)
Cl7 K1 C23 2_566 . 68.36(17)
Cl7 K1 C23 . . 76.03(18)
O2 K1 Zn1 . . 78.4(2)
O1 K1 Zn1 . . 98.88(18)
O3 K1 Zn1 . . 165.70(17)
O4 K1 Zn1 . . 104.44(17)
O6 K1 Zn1 . . 30.45(9)
Cl7 K1 Zn1 2_566 . 98.84(6)
Cl7 K1 Zn1 . . 34.91(4)
C23 K1 Zn1 . . 87.56(18)
C23 O1 C20 . . 112.0(8)
C23 O1 K1 . . 109.1(5)
C20 O1 K1 . . 130.7(6)
C27 O2 C24 . . 109.3(10)
C27 O2 K1 . . 127.9(8)
C24 O2 K1 . . 119.7(9)
C31 O3 C28 . . 107.0(8)
C31 O3 K1 . . 124.1(7)
C28 O3 K1 . . 123.1(6)
C35 O4 C32 . . 101.1(10)
C35 O4 K1 . . 134.1(7)
C32 O4 K1 . . 124.7(8)
Cl5 O5 Zn2 . . 127.5(2)
Cl5 O6 Zn1 . . 122.0(3)
Cl5 O6 K1 . . 128.1(2)
Zn1 O6 K1 . . 103.03(16)
C1 S1 Zn1 . . 94.7(2)
C1 S1 Zn3 . 2_667 98.1(2)
Zn1 S1 Zn3 . 2_667 110.13(7)
C6 S2 Zn2 . . 105.9(2)
C6 S2 Zn3 . 2_667 98.7(2)
Zn2 S2 Zn3 . 2_667 97.18(6)
C8 S3 Zn3 . . 99.0(2)
C8 S3 Zn2 . . 103.2(2)
Zn3 S3 Zn2 . . 108.93(7)
C13 S4 Zn3 . . 99.5(2)
C14 S5 Zn1 . . 97.3(2)
C14 S5 Zn2 . . 98.8(2)
Zn1 S5 Zn2 . . 96.75(7)
O6 Zn1 Cl7 . . 102.89(14)
O6 Zn1 S1 . . 110.54(14)
Cl7 Zn1 S1 . . 117.77(8)
O6 Zn1 S5 . . 100.64(13)
Cl7 Zn1 S5 . . 111.54(8)
S1 Zn1 S5 . . 111.69(7)
O6 Zn1 K1 . . 46.52(12)
Cl7 Zn1 K1 . . 59.81(6)
S1 Zn1 K1 . . 114.48(6)
S5 Zn1 K1 . . 130.50(5)
O5 Zn2 S2 . . 114.28(13)
O5 Zn2 S3 . . 98.16(13)
S2 Zn2 S3 . . 120.86(6)
O5 Zn2 S5 . . 96.07(12)
S2 Zn2 S5 . . 103.72(6)
S3 Zn2 S5 . . 121.09(7)
S4 Zn3 S3 . . 94.40(7)
S4 Zn3 S2 . 2_667 118.86(8)
S3 Zn3 S2 . 2_667 124.54(6)
S4 Zn3 S1 . 2_667 116.90(7)
S3 Zn3 S1 . 2_667 115.32(7)
S2 Zn3 S1 2_667 2_667 88.98(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.392(9)
C1 C2 . 1.417(9)
C1 S1 . 1.773(7)
C2 C3 . 1.378(11)
C2 Cl1 . 1.716(8)
C3 C4 . 1.334(12)
C3 H3 . 0.95
C4 C5 . 1.393(10)
C4 H4 . 0.95
C5 C6 . 1.404(10)
C5 Cl2 . 1.733(8)
C6 S2 . 1.784(6)
C8 C9 . 1.401(10)
C8 C13 . 1.410(10)
C8 S3 . 1.774(7)
C9 C10 . 1.361(10)
C9 Cl3 . 1.739(8)
C10 C11 . 1.381(12)
C10 H10 . 0.95
C11 C12 . 1.373(12)
C11 H11 . 0.95
C12 C13 . 1.412(10)
C12 Cl4 . 1.742(8)
C13 S4 . 1.764(8)
C14 C19 . 1.396(9)
C14 C15 . 1.404(9)
C14 S5 . 1.778(7)
C15 C16 . 1.379(10)
C15 S6 . 1.710(7)
C16 C17 . 1.387(11)
C16 Cl6 . 1.732(8)
C17 C18 . 1.393(11)
C17 H17 . 0.95
C18 C19 . 1.406(9)
C18 H18 . 0.95
C19 Cl5 . 1.798(7)
C20 O1 . 1.425(11)
C20 C21 . 1.465(14)
C20 H20A . 0.99
C20 H20B . 0.99
C21 C22 . 1.504(14)
C21 H21A . 0.99
C21 H21B . 0.99
C22 C23 . 1.527(13)
C22 H22A . 0.99
C22 H22B . 0.99
C23 O1 . 1.403(11)
C23 K1 . 3.432(11)
C23 H23A . 0.99
C23 H23B . 0.99
C24 C25 . 1.376(19)
C24 O2 . 1.428(16)
C24 H24A . 0.99
C24 H24B . 0.99
C25 C26 . 1.47(2)
C25 H25A . 0.99
C25 H25B . 0.99
C26 C27 . 1.492(16)
C26 H26A . 0.99
C26 H26B . 0.99
C27 O2 . 1.380(14)
C27 H27A . 0.99
C27 H27B . 0.99
C28 O3 . 1.437(12)
C28 C29 . 1.441(15)
C28 H28A . 0.99
C28 H28B . 0.99
C29 C30 . 1.436(15)
C29 H29A . 0.99
C29 H29B . 0.99
C30 C31 . 1.463(16)
C30 H30A . 0.99
C30 H30B . 0.99
C31 O3 . 1.370(14)
C31 H31A . 0.99
C31 H31B . 0.99
C32 O4 . 1.388(15)
C32 C33 . 1.414(19)
C32 H32 . 0.95
C33 C34 . 1.380(16)
C33 H33A . 0.99
C33 H33B . 0.99
C34 C35 . 1.490(16)
C34 H34A . 0.99
C34 H34B . 0.99
C35 O4 . 1.376(13)
C35 H35A . 0.99
C35 H35B . 0.99
Cl5 O6 . 1.514(4)
Cl5 O5 . 1.521(4)
Cl7 Zn1 . 2.2021(19)
Cl7 K1 2_566 3.261(2)
Cl7 K1 . 3.326(3)
K1 O2 . 2.682(7)
K1 O1 . 2.706(7)
K1 O3 . 2.721(6)
K1 O4 . 2.755(7)
K1 O6 . 2.856(5)
K1 Cl7 2_566 3.261(2)
K1 Zn1 . 3.8345(18)
O5 Zn2 . 2.025(4)
O6 Zn1 . 1.994(4)
S1 Zn1 . 2.3257(18)
S1 Zn3 2_667 2.3746(18)
S2 Zn2 . 2.3314(17)
S2 Zn3 2_667 2.3603(19)
S3 Zn3 . 2.3221(17)
S3 Zn2 . 2.3327(18)
S4 Zn3 . 2.259(2)
S5 Zn1 . 2.3589(19)
S5 Zn2 . 2.3623(18)
Zn3 S2 2_667 2.3603(19)
Zn3 S1 2_667 2.3746(18)
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
C3 H3 S4 1_455 0.95 2.97 3.879(8) 161.3
C10 H10 Cl3 2_677 0.95 2.96 3.796(8) 147.8
C21 H21A S2 1_554 0.99 3.00 3.969(11) 166.2
C22 H22A Cl1 2_566 0.99 2.95 3.632(11) 127.3
C23 H23B Cl7 2_566 0.99 2.87 3.762(10) 150.6
C34 H34A Cl2 2_667 0.99 2.97 3.735(18) 135.3
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_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . 0.0(9)
S1 C1 C2 C3 . -179.8(5)
C6 C1 C2 Cl1 . -179.5(5)
S1 C1 C2 Cl1 . 0.7(8)
C1 C2 C3 C4 . 0.9(11)
Cl1 C2 C3 C4 . -179.5(6)
C2 C3 C4 C5 . -0.8(11)
C3 C4 C5 C6 . -0.3(11)
C3 C4 C5 Cl2 . 179.3(6)
C2 C1 C6 C5 . -1.1(9)
S1 C1 C6 C5 . 178.8(5)
C2 C1 C6 S2 . 175.4(5)
S1 C1 C6 S2 . -4.8(8)
C4 C5 C6 C1 . 1.2(10)
Cl2 C5 C6 C1 . -178.4(5)
C4 C5 C6 S2 . -175.4(5)
Cl2 C5 C6 S2 . 5.0(8)
C13 C8 C9 C10 . 0.4(11)
S3 C8 C9 C10 . 179.9(6)
C13 C8 C9 Cl3 . 179.9(5)
S3 C8 C9 Cl3 . -0.6(8)
C8 C9 C10 C11 . -0.5(12)
Cl3 C9 C10 C11 . 179.9(6)
C9 C10 C11 C12 . -0.5(13)
C10 C11 C12 C13 . 1.6(14)
C10 C11 C12 Cl4 . 179.1(7)
C9 C8 C13 C12 . 0.7(10)
S3 C8 C13 C12 . -178.7(6)
C9 C8 C13 S4 . 179.9(5)
S3 C8 C13 S4 . 0.4(9)
C11 C12 C13 C8 . -1.7(12)
Cl4 C12 C13 C8 . -179.2(6)
C11 C12 C13 S4 . 179.1(7)
Cl4 C12 C13 S4 . 1.6(10)
C19 C14 C15 C16 . -5.5(11)
S5 C14 C15 C16 . 174.0(6)
C19 C14 C15 S6 . 175.4(5)
S5 C14 C15 S6 . -5.1(9)
C14 C15 C16 C17 . -0.4(13)
S6 C15 C16 C17 . 178.8(7)
C14 C15 C16 Cl6 . 178.5(6)
S6 C15 C16 Cl6 . -2.3(10)
C15 C16 C17 C18 . 5.5(13)
Cl6 C16 C17 C18 . -173.4(7)
C16 C17 C18 C19 . -4.6(12)
C15 C14 C19 C18 . 6.3(10)
S5 C14 C19 C18 . -173.2(5)
C15 C14 C19 Cl5 . -169.3(5)
S5 C14 C19 Cl5 . 11.3(9)
C17 C18 C19 C14 . -1.3(11)
C17 C18 C19 Cl5 . 174.9(6)
O1 C20 C21 C22 . -25.4(13)
C20 C21 C22 C23 . 17.8(12)
C21 C22 C23 O1 . -3.6(11)
C21 C22 C23 K1 . -26.1(17)
O2 C24 C25 C26 . -17.(3)
C24 C25 C26 C27 . 15.(2)
C25 C26 C27 O2 . -8.4(19)
O3 C28 C29 C30 . -12.3(18)
C28 C29 C30 C31 . 22.3(19)
C29 C30 C31 O3 . -25.(2)
O4 C32 C33 C34 . -7.(3)
C32 C33 C34 C35 . -13.(2)
C33 C34 C35 O4 . 30.(2)
C14 C19 Cl5 O6 . 54.2(6)
C18 C19 Cl5 O6 . -121.6(5)
C14 C19 Cl5 O5 . -58.6(6)
C18 C19 Cl5 O5 . 125.5(5)
C22 C23 O1 C20 . -13.0(12)
K1 C23 O1 C20 . 152.2(10)
C22 C23 O1 K1 . -165.2(6)
C21 C20 O1 C23 . 24.8(13)
C21 C20 O1 K1 . 169.3(7)
C26 C27 O2 C24 . -1.4(17)
C26 C27 O2 K1 . 158.0(9)
C25 C24 O2 C27 . 11.(2)
C25 C24 O2 K1 . -149.8(15)
C30 C31 O3 C28 . 18.0(18)
C30 C31 O3 K1 . 171.7(10)
C29 C28 O3 C31 . -3.6(17)
C29 C28 O3 K1 . -157.6(9)
C34 C35 O4 C32 . -33.0(17)
C34 C35 O4 K1 . 143.7(10)
C33 C32 O4 C35 . 26.(2)
C33 C32 O4 K1 . -151.2(14)
O6 Cl5 O5 Zn2 . -76.9(4)
C19 Cl5 O5 Zn2 . 31.8(4)
O5 Cl5 O6 Zn1 . 52.5(4)
C19 Cl5 O6 Zn1 . -58.1(4)
O5 Cl5 O6 K1 . -161.5(3)
C19 Cl5 O6 K1 . 87.9(3)
C6 C1 S1 Zn1 . -87.7(5)
C2 C1 S1 Zn1 . 92.1(5)
C6 C1 S1 Zn3 2_667 23.4(5)
C2 C1 S1 Zn3 2_667 -156.8(5)
C1 C6 S2 Zn2 . 83.0(5)
C5 C6 S2 Zn2 . -100.6(5)
C1 C6 S2 Zn3 2_667 -17.1(5)
C5 C6 S2 Zn3 2_667 159.3(5)
C9 C8 S3 Zn3 . 177.1(5)
C13 C8 S3 Zn3 . -3.4(6)
C9 C8 S3 Zn2 . 65.1(6)
C13 C8 S3 Zn2 . -115.4(5)
C8 C13 S4 Zn3 . 2.9(7)
C12 C13 S4 Zn3 . -177.9(6)
C19 C14 S5 Zn1 . -53.5(6)
C15 C14 S5 Zn1 . 127.1(5)
C19 C14 S5 Zn2 . 44.6(6)
C15 C14 S5 Zn2 . -134.9(5)
