#------------------------------------------------------------------------------
#$Date: 2021-12-16 13:43:25 +0200 (Thu, 16 Dec 2021) $
#$Revision: 271475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/04/4510476.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_4510476
loop_
_publ_author_name
'Madhu, Vedichi'
'Das, Samar K.'
_publ_section_title
;
 Diverse Supramolecular Architectures Having Well-Defined Void Spaces
 Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate
 Coordination Complex Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg500039y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C52 H52 N4 O8 S10 Zn'
_chemical_formula_weight         1246.94
_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_method           SHELXL-97
_cell_angle_alpha                96.9870(10)
_cell_angle_beta                 91.8630(10)
_cell_angle_gamma                114.7970(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2553(7)
_cell_length_b                   13.9830(8)
_cell_length_c                   19.4427(11)
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.99
_cell_measurement_theta_min      2.18
_cell_volume                     2989.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.837
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.1637
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22335
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2064
_reflns_number_gt                3867
_reflns_number_total             8540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500039y_si_003.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
Adding full bibliography for 4510472--4510476.cif.

2021-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C104 H104 N8 O16 S20 Zn2'
_cod_original_formula_weight         2493.89
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4510476
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
C3 C 1.2524(8) 1.2523(6) 0.7259(4) 0.078(2) Uani 1 1 d .
C31 C -0.0992(10) 0.8892(8) 1.1021(5) 0.110(4) Uani 1 1 d .
H31 H -0.1358 0.9210 1.1323 0.132 Uiso 1 1 calc R
Zn1 Zn 0.95521(7) 0.82354(7) 0.70864(4) 0.0584(3) Uani 1 1 d .
S1 S 1.15835(15) 0.92665(15) 0.74892(10) 0.0619(5) Uani 1 1 d .
S3 S 0.82069(16) 0.72708(15) 0.78430(10) 0.0608(5) Uani 1 1 d .
S2 S 0.92730(16) 0.96420(17) 0.67094(10) 0.0673(5) Uani 1 1 d .
S8 S 0.67753(19) 0.49082(17) 0.76420(12) 0.0816(6) Uani 1 1 d .
S9 S 0.7584(3) 0.4505(2) 0.63363(15) 0.1083(9) Uani 1 1 d .
S10 S 0.5948(3) 0.2665(2) 0.6978(2) 0.1308(11) Uani 1 1 d .
S7 S 1.3324(3) 1.3826(2) 0.73949(19) 0.1306(11) Uani 1 1 d .
S4 S 0.9147(2) 0.6773(2) 0.62449(13) 0.1078(9) Uani 1 1 d .
C36 C 0.1199(8) 0.8030(7) 0.9122(4) 0.075(2) Uani 1 1 d .
H36A H 0.1628 0.8799 0.9227 0.090 Uiso 1 1 calc R
H36B H 0.0515 0.7852 0.8786 0.090 Uiso 1 1 calc R
O7 O 0.5512(4) 0.7879(4) 0.5473(3) 0.0746(15) Uani 1 1 d .
C22 C 0.3976(6) 0.3503(6) 0.9899(5) 0.069(2) Uani 1 1 d .
N2 N 0.5318(5) 0.0246(5) 0.5966(3) 0.0546(14) Uani 1 1 d .
C47 C 0.2008(7) 0.7250(8) 0.5593(5) 0.088(3) Uani 1 1 d .
H47A H 0.1817 0.7572 0.6016 0.105 Uiso 1 1 calc R
H47B H 0.1604 0.6482 0.5567 0.105 Uiso 1 1 calc R
C14 C 0.6652(6) 0.0178(6) 0.6837(4) 0.065(2) Uani 1 1 d .
H14 H 0.7407 0.0217 0.6970 0.078 Uiso 1 1 calc R
S6 S 1.1053(2) 1.19148(18) 0.68638(11) 0.0786(6) Uani 1 1 d .
C2 C 1.0737(6) 1.0626(6) 0.6977(3) 0.0552(17) Uani 1 1 d .
C1 C 1.1651(6) 1.0473(6) 0.7293(3) 0.0560(17) Uani 1 1 d .
C17 C 0.5117(7) 0.0474(6) 0.5254(3) 0.0634(19) Uani 1 1 d .
H17A H 0.4435 0.0653 0.5230 0.076 Uiso 1 1 calc R
H17B H 0.5825 0.1075 0.5149 0.076 Uiso 1 1 calc R
S5 S 1.29721(18) 1.16092(18) 0.75229(12) 0.0784(6) Uani 1 1 d .
C46 C 0.3835(7) 0.7369(7) 0.6133(4) 0.072(2) Uani 1 1 d .
C41 C 0.5033(6) 0.7546(6) 0.6076(4) 0.065(2) Uani 1 1 d .
C50 C 0.6673(7) 0.7891(7) 0.5355(4) 0.080(2) Uani 1 1 d .
H50A H 0.6665 0.7209 0.5414 0.096 Uiso 1 1 calc R
H50B H 0.7294 0.8440 0.5686 0.096 Uiso 1 1 calc R
C42 C 0.5665(8) 0.7357(7) 0.6614(4) 0.085(2) Uani 1 1 d .
H42 H 0.6472 0.7489 0.6593 0.102 Uiso 1 1 calc R
O2 O 0.0795(5) 0.7580(4) 0.9749(2) 0.0678(13) Uani 1 1 d .
O6 O 0.1926(4) 0.8649(5) 0.4969(3) 0.0726(14) Uani 1 1 d .
C49 C 0.1227(6) 0.9055(7) 0.5373(4) 0.073(2) Uani 1 1 d .
H49A H 0.1421 0.9079 0.5864 0.088 Uiso 1 1 calc R
H49B H 0.0374 0.8599 0.5257 0.088 Uiso 1 1 calc R
C52 C 0.8492(6) 0.9858(7) 0.4780(4) 0.066(2) Uani 1 1 d .
H52A H 0.9011 0.9586 0.4543 0.079 Uiso 1 1 calc R
H52B H 0.8633 0.9876 0.5277 0.079 Uiso 1 1 calc R
O8 O 0.7281(4) 0.9194(5) 0.4553(3) 0.0757(15) Uani 1 1 d .
C34 C 0.0184(7) 0.8025(6) 1.0154(4) 0.0612(18) Uani 1 1 d .
O5 O 0.3285(4) 0.7597(4) 0.5596(3) 0.0775(16) Uani 1 1 d .
C33 C -0.0470(8) 0.8520(7) 0.9881(4) 0.076(2) Uani 1 1 d .
H33 H -0.0493 0.8573 0.9409 0.091 Uiso 1 1 calc R
C48 C 0.1596(8) 0.7595(10) 0.4960(5) 0.096(3) Uani 1 1 d .
H48A H 0.1900 0.7342 0.4556 0.115 Uiso 1 1 calc R
H48B H 0.0722 0.7234 0.4893 0.115 Uiso 1 1 calc R
C12 C 0.5780(6) -0.0027(6) 0.7305(3) 0.0549(17) Uani 1 1 d .
C13 C 0.4659(6) -0.0126(6) 0.7060(4) 0.0601(18) Uani 1 1 d .
H13 H 0.4038 -0.0298 0.7350 0.072 Uiso 1 1 calc R
C15 C 0.4459(6) 0.0023(6) 0.6407(4) 0.0602(19) Uani 1 1 d .
H15 H 0.3704 -0.0031 0.6257 0.072 Uiso 1 1 calc R
C11 C 0.6100(7) -0.0068(7) 0.8046(4) 0.072(2) Uani 1 1 d .
O3 O 0.1477(5) 0.6469(5) 0.8608(3) 0.0690(14) Uani 1 1 d .
O4 O -0.0401(6) 0.4393(5) 0.8171(3) 0.0952(19) Uani 1 1 d .
O1 O 0.0806(6) 0.7388(5) 1.1065(3) 0.0970(19) Uani 1 1 d .
C37 C 0.2019(7) 0.7564(8) 0.8837(4) 0.080(3) Uani 1 1 d .
H37A H 0.2383 0.7923 0.8450 0.096 Uiso 1 1 calc R
H37B H 0.2664 0.7717 0.9194 0.096 Uiso 1 1 calc R
C51 C 0.6924(8) 0.8107(8) 0.4635(4) 0.086(3) Uani 1 1 d .
H51A H 0.7559 0.7902 0.4498 0.103 Uiso 1 1 calc R
H51B H 0.6205 0.7667 0.4324 0.103 Uiso 1 1 calc R
C29 C 0.0214(8) 0.7941(7) 1.0860(4) 0.074(2) Uani 1 1 d .
C16 C 0.6392(6) 0.0323(7) 0.6174(3) 0.068(2) Uani 1 1 d .
H16 H 0.6987 0.0480 0.5866 0.081 Uiso 1 1 calc R
C30 C -0.0348(12) 0.8376(8) 1.1300(5) 0.117(4) Uani 1 1 d .
H30 H -0.0309 0.8334 1.1773 0.141 Uiso 1 1 calc R
C39 C 0.0324(10) 0.5041(9) 0.7710(4) 0.102(3) Uani 1 1 d .
H39A H -0.0127 0.4875 0.7259 0.122 Uiso 1 1 calc R
H39B H 0.1030 0.4902 0.7650 0.122 Uiso 1 1 calc R
C38 C 0.0719(8) 0.6216(7) 0.8001(4) 0.078(2) Uani 1 1 d .
H38A H 0.1140 0.6661 0.7662 0.094 Uiso 1 1 calc R
H38B H 0.0017 0.6344 0.8100 0.094 Uiso 1 1 calc R
C23 C 0.3075(6) 0.3956(5) 0.9921(4) 0.0550(17) Uani 1 1 d .
C27 C 0.1893(7) 0.4726(7) 0.9405(4) 0.074(2) Uani 1 1 d .
H27 H 0.1646 0.4938 0.9016 0.088 Uiso 1 1 calc R
C4 C 0.7768(6) 0.6028(5) 0.7329(4) 0.0575(17) Uani 1 1 d .
C25 C 0.2540(7) 0.4055(7) 1.0524(4) 0.074(2) Uani 1 1 d .
H25 H 0.2718 0.3805 1.0915 0.089 Uiso 1 1 calc R
C32 C -0.1103(8) 0.8947(7) 1.0329(6) 0.091(3) Uani 1 1 d .
H32 H -0.1578 0.9252 1.0155 0.110 Uiso 1 1 calc R
C45 C 0.3317(8) 0.7050(7) 0.6729(5) 0.088(3) Uani 1 1 d .
H45 H 0.2534 0.6970 0.6784 0.106 Uiso 1 1 calc R
C8 C 0.6043(11) 0.0316(9) 0.9282(5) 0.107(3) Uani 1 1 d .
H8 H 0.5741 0.0605 0.9643 0.129 Uiso 1 1 calc R
N1 N 0.6787(11) -0.0084(8) 0.9435(4) 0.120(3) Uani 1 1 d .
C24 C 0.2708(7) 0.4287(7) 0.9344(4) 0.074(2) Uani 1 1 d .
H24 H 0.3013 0.4211 0.8919 0.089 Uiso 1 1 calc R
C21 C 0.4378(10) 0.3245(9) 1.0447(6) 0.114(4) Uani 1 1 d .
H21 H 0.4061 0.3312 1.0868 0.137 Uiso 1 1 calc R
C20 C 0.4502(8) 0.3387(7) 0.9293(6) 0.092(3) Uani 1 1 d .
H20 H 0.4264 0.3556 0.8883 0.110 Uiso 1 1 calc R
C44 C 0.3948(9) 0.6847(8) 0.7248(5) 0.099(3) Uani 1 1 d .
H44 H 0.3585 0.6624 0.7648 0.119 Uiso 1 1 calc R
C6 C 0.6715(8) 0.3937(7) 0.6976(5) 0.091(3) Uani 1 1 d .
C9 C 0.5680(10) 0.0327(8) 0.8596(5) 0.097(3) Uani 1 1 d .
H9 H 0.5134 0.0612 0.8513 0.117 Uiso 1 1 calc R
C5 C 0.8132(7) 0.5834(6) 0.6694(5) 0.079(2) Uani 1 1 d .
N4 N 0.1457(5) 0.4852(5) 0.9999(3) 0.0554(14) Uani 1 1 d .
C26 C 0.1744(7) 0.4522(7) 1.0552(4) 0.071(2) Uani 1 1 d .
H26 H 0.1408 0.4602 1.0965 0.085 Uiso 1 1 calc R
C28 C 0.0631(6) 0.5393(6) 1.0046(4) 0.068(2) Uani 1 1 d .
H28A H 0.0794 0.5835 1.0496 0.082 Uiso 1 1 calc R
H28B H 0.0779 0.5851 0.9689 0.082 Uiso 1 1 calc R
C10 C 0.6899(9) -0.0504(9) 0.8206(4) 0.099(3) Uani 1 1 d .
H10 H 0.7207 -0.0814 0.7860 0.119 Uiso 1 1 calc R
C43 C 0.5059(9) 0.6966(8) 0.7180(5) 0.093(3) Uani 1 1 d .
H43 H 0.5452 0.6784 0.7523 0.112 Uiso 1 1 calc R
C7 C 0.7217(12) -0.0452(10) 0.8921(6) 0.123(4) Uani 1 1 d .
H7 H 0.7783 -0.0704 0.9031 0.147 Uiso 1 1 calc R
N3 N 0.5752(8) 0.2767(8) 0.9846(8) 0.133(4) Uani 1 1 d .
C18 C 0.5379(9) 0.3019(8) 0.9307(7) 0.106(3) Uani 1 1 d .
H18 H 0.5724 0.2950 0.8896 0.127 Uiso 1 1 calc R
C19 C 0.5231(12) 0.2890(10) 1.0413(8) 0.136(5) Uani 1 1 d .
H19 H 0.5477 0.2715 1.0818 0.163 Uiso 1 1 calc R
C40 C -0.078(2) 0.3293(10) 0.7910(7) 0.243(12) Uani 1 1 d .
H40 H -0.0840 0.3123 0.7428 0.292 Uiso 1 1 calc R
C35 C 0.1008(17) 0.7401(10) 1.1791(5) 0.191(8) Uani 1 1 d .
H35 H 0.1383 0.8073 1.2056 0.229 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S7 C3 S5 125.6(5) . .
S7 C3 S6 122.8(5) . .
S5 C3 S6 111.5(5) . .
C32 C31 C30 123.0(8) . .
C32 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
S4 Zn1 S2 115.87(10) . .
S4 Zn1 S3 95.19(8) . .
S2 Zn1 S3 117.26(7) . .
S4 Zn1 S1 116.26(9) . .
S2 Zn1 S1 94.50(7) . .
S3 Zn1 S1 119.52(7) . .
C1 S1 Zn1 96.5(2) . .
C4 S3 Zn1 95.2(2) . .
C2 S2 Zn1 96.7(2) . .
C4 S8 C6 99.4(4) . .
C6 S9 C5 99.6(4) . .
C5 S4 Zn1 96.2(3) . .
O2 C36 C37 106.9(6) . .
O2 C36 H36A 110.3 . .
C37 C36 H36A 110.3 . .
O2 C36 H36B 110.3 . .
C37 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
C41 O7 C50 117.2(5) . .
C21 C22 C20 115.5(7) . .
C21 C22 C23 123.2(8) . .
C20 C22 C23 121.1(7) . .
C16 N2 C15 119.5(6) . .
C16 N2 C17 118.8(5) . .
C15 N2 C17 121.6(5) . .
O5 C47 C48 107.1(6) . .
O5 C47 H47A 110.3 . .
C48 C47 H47A 110.3 . .
O5 C47 H47B 110.3 . .
C48 C47 H47B 110.3 . .
H47A C47 H47B 108.5 . .
C16 C14 C12 119.5(6) . .
C16 C14 H14 120.2 . .
C12 C14 H14 120.2 . .
C2 S6 C3 98.0(4) . .
C1 C2 S6 116.2(5) . .
C1 C2 S2 125.9(5) . .
S6 C2 S2 117.8(4) . .
C2 C1 S5 115.0(5) . .
C2 C1 S1 126.3(5) . .
S5 C1 S1 118.7(4) . .
C17 C17 N2 108.9(7) 2_656 .
C17 C17 H17A 109.9 2_656 .
N2 C17 H17A 109.9 . .
C17 C17 H17B 109.9 2_656 .
N2 C17 H17B 109.9 . .
H17A C17 H17B 108.3 . .
C3 S5 C1 99.2(4) . .
O5 C46 C45 124.6(7) . .
O5 C46 C41 116.1(6) . .
C45 C46 C41 119.1(7) . .
O7 C41 C46 116.7(6) . .
O7 C41 C42 123.9(6) . .
C46 C41 C42 119.4(7) . .
O7 C50 C51 108.0(6) . .
O7 C50 H50A 110.1 . .
C51 C50 H50A 110.1 . .
O7 C50 H50B 110.1 . .
C51 C50 H50B 110.1 . .
H50A C50 H50B 108.4 . .
C43 C42 C41 118.3(8) . .
C43 C42 H42 120.8 . .
C41 C42 H42 120.8 . .
C34 O2 C36 116.4(5) . .
C48 O6 C49 114.2(6) . .
O6 C49 C52 108.2(6) . 2_676
O6 C49 H49A 110.1 . .
C52 C49 H49A 110.1 2_676 .
O6 C49 H49B 110.1 . .
C52 C49 H49B 110.1 2_676 .
H49A C49 H49B 108.4 . .
O8 C52 C49 108.8(6) . 2_676
O8 C52 H52A 109.9 . .
C49 C52 H52A 109.9 2_676 .
O8 C52 H52B 109.9 . .
C49 C52 H52B 109.9 2_676 .
H52A C52 H52B 108.3 . .
C52 O8 C51 113.9(6) . .
O2 C34 C33 122.5(6) . .
O2 C34 C29 117.2(7) . .
C33 C34 C29 120.3(7) . .
C46 O5 C47 116.2(6) . .
C34 C33 C32 119.6(7) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
O6 C48 C47 117.5(8) . .
O6 C48 H48A 107.9 . .
C47 C48 H48A 107.9 . .
O6 C48 H48B 107.9 . .
C47 C48 H48B 107.9 . .
H48A C48 H48B 107.2 . .
C13 C12 C14 117.0(6) . .
C13 C12 C11 123.3(6) . .
C14 C12 C11 119.7(6) . .
C15 C13 C12 120.7(6) . .
C15 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N2 C15 C13 121.7(6) . .
N2 C15 H15 119.2 . .
C13 C15 H15 119.2 . .
C9 C11 C10 116.2(8) . .
C9 C11 C12 123.7(7) . .
C10 C11 C12 120.1(7) . .
C38 O3 C37 111.5(6) . .
C39 O4 C40 110.7(10) . .
C29 O1 C35 118.1(9) . .
O3 C37 C36 115.7(7) . .
O3 C37 H37A 108.3 . .
C36 C37 H37A 108.3 . .
O3 C37 H37B 108.3 . .
C36 C37 H37B 108.3 . .
H37A C37 H37B 107.4 . .
O8 C51 C50 113.8(8) . .
O8 C51 H51A 108.8 . .
C50 C51 H51A 108.8 . .
O8 C51 H51B 108.8 . .
C50 C51 H51B 108.8 . .
H51A C51 H51B 107.7 . .
O1 C29 C30 123.1(8) . .
O1 C29 C34 115.8(7) . .
C30 C29 C34 121.1(8) . .
N2 C16 C14 121.5(6) . .
N2 C16 H16 119.2 . .
C14 C16 H16 119.2 . .
C29 C30 C31 118.2(8) . .
C29 C30 H30 120.9 . .
C31 C30 H30 120.9 . .
O4 C39 C38 109.8(7) . .
O4 C39 H39A 109.7 . .
C38 C39 H39A 109.7 . .
O4 C39 H39B 109.7 . .
C38 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
O3 C38 C39 108.9(6) . .
O3 C38 H38A 109.9 . .
C39 C38 H38A 109.9 . .
O3 C38 H38B 109.9 . .
C39 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C25 C23 C24 116.5(6) . .
C25 C23 C22 120.9(7) . .
C24 C23 C22 122.6(7) . .
N4 C27 C24 121.4(7) . .
N4 C27 H27 119.3 . .
C24 C27 H27 119.3 . .
C5 C4 S8 114.9(6) . .
C5 C4 S3 126.8(5) . .
S8 C4 S3 118.3(4) . .
C23 C25 C26 120.7(6) . .
C23 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C31 C32 C33 117.7(9) . .
C31 C32 H32 121.1 . .
C33 C32 H32 121.1 . .
C46 C45 C44 120.6(8) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
N1 C8 C9 122.3(9) . .
N1 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
C7 N1 C8 117.2(8) . .
C27 C24 C23 119.7(7) . .
C27 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C22 C21 C19 121.4(12) . .
C22 C21 H21 119.3 . .
C19 C21 H21 119.3 . .
C18 C20 C22 119.0(10) . .
C18 C20 H20 120.5 . .
C22 C20 H20 120.5 . .
C43 C44 C45 120.3(8) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
S10 C6 S9 125.6(6) . .
S10 C6 S8 123.7(6) . .
S9 C6 S8 110.6(5) . .
C11 C9 C8 121.9(9) . .
C11 C9 H9 119.1 . .
C8 C9 H9 119.1 . .
C4 C5 S9 115.5(6) . .
C4 C5 S4 126.5(6) . .
S9 C5 S4 117.9(5) . .
C27 N4 C26 121.2(6) . .
C27 N4 C28 119.1(6) . .
C26 N4 C28 119.7(6) . .
N4 C26 C25 120.4(7) . .
N4 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C28 C28 N4 110.5(7) 2_567 .
C28 C28 H28A 109.5 2_567 .
N4 C28 H28A 109.5 . .
C28 C28 H28B 109.5 2_567 .
N4 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C11 C10 C7 116.7(9) . .
C11 C10 H10 121.6 . .
C7 C10 H10 121.6 . .
C44 C43 C42 122.1(8) . .
C44 C43 H43 118.9 . .
C42 C43 H43 118.9 . .
N1 C7 C10 125.7(10) . .
N1 C7 H7 117.2 . .
C10 C7 H7 117.2 . .
C18 N3 C19 114.7(9) . .
N3 C18 C20 124.4(11) . .
N3 C18 H18 117.8 . .
C20 C18 H18 117.8 . .
N3 C19 C21 124.8(12) . .
N3 C19 H19 117.6 . .
C21 C19 H19 117.6 . .
C35 C40 O4 128.7(13) 2_567 .
C35 C40 H40 115.6 2_567 .
O4 C40 H40 115.6 . .
C40 C35 O1 129.0(12) 2_567 .
C40 C35 H35 115.5 2_567 .
O1 C35 H35 115.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 S7 1.649(9) .
C3 S5 1.711(9) .
C3 S6 1.740(9) .
C31 C32 1.363(12) .
C31 C30 1.409(15) .
C31 H31 0.9300 .
Zn1 S4 2.321(3) .
Zn1 S2 2.328(2) .
Zn1 S3 2.3401(18) .
Zn1 S1 2.340(2) .
S1 C1 1.744(7) .
S3 C4 1.752(7) .
S2 C2 1.754(7) .
S8 C4 1.728(7) .
S8 C6 1.735(10) .
S9 C6 1.711(10) .
S9 C5 1.731(8) .
S10 C6 1.628(9) .
S4 C5 1.735(8) .
C36 O2 1.446(8) .
C36 C37 1.495(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
O7 C41 1.372(8) .
O7 C50 1.442(8) .
C22 C21 1.309(12) .
C22 C20 1.385(12) .
C22 C23 1.486(9) .
N2 C16 1.320(8) .
N2 C15 1.337(8) .
N2 C17 1.494(8) .
C47 O5 1.432(8) .
C47 C48 1.520(12) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C14 C16 1.377(9) .
C14 C12 1.385(9) .
C14 H14 0.9300 .
S6 C2 1.721(7) .
C2 C1 1.366(9) .
C1 S5 1.723(7) .
C17 C17 1.468(14) 2_656
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C46 O5 1.365(8) .
C46 C45 1.371(10) .
C46 C41 1.394(10) .
C41 C42 1.397(10) .
C50 C51 1.483(10) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C42 C43 1.385(12) .
C42 H42 0.9300 .
O2 C34 1.370(8) .
O6 C48 1.353(12) .
O6 C49 1.419(8) .
C49 C52 1.482(11) 2_676
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C52 O8 1.401(9) .
C52 C49 1.482(11) 2_676
C52 H52A 0.9700 .
C52 H52B 0.9700 .
O8 C51 1.426(11) .
C34 C33 1.389(10) .
C34 C29 1.392(10) .
C33 C32 1.422(11) .
C33 H33 0.9300 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C12 C13 1.384(9) .
C12 C11 1.495(10) .
C13 C15 1.342(9) .
C13 H13 0.9300 .
C15 H15 0.9300 .
C11 C9 1.357(10) .
C11 C10 1.399(11) .
O3 C38 1.389(9) .
O3 C37 1.395(10) .
O4 C39 1.410(11) .
O4 C40 1.427(13) .
O1 C29 1.346(10) .
O1 C35 1.421(10) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C29 C30 1.356(12) .
C16 H16 0.9300 .
C30 H30 0.9300 .
C39 C38 1.532(13) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C23 C25 1.381(10) .
C23 C24 1.394(9) .
C27 N4 1.311(9) .
C27 C24 1.376(10) .
C27 H27 0.9300 .
C4 C5 1.360(10) .
C25 C26 1.382(10) .
C25 H25 0.9300 .
C32 H32 0.9300 .
C45 C44 1.378(12) .
C45 H45 0.9300 .
C8 N1 1.296(12) .
C8 C9 1.398(13) .
C8 H8 0.9300 .
N1 C7 1.295(13) .
C24 H24 0.9300 .
C21 C19 1.334(14) .
C21 H21 0.9300 .
C20 C18 1.373(12) .
C20 H20 0.9300 .
C44 C43 1.314(12) .
C44 H44 0.9300 .
C9 H9 0.9300 .
N4 C26 1.313(8) .
N4 C28 1.496(8) .
C26 H26 0.9300 .
C28 C28 1.464(15) 2_567
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C10 C7 1.416(13) .
C10 H10 0.9300 .
C43 H43 0.9300 .
C7 H7 0.9300 .
N3 C18 1.276(14) .
N3 C19 1.319(15) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C40 C35 1.130(15) 2_567
C40 H40 0.9300 .
C35 C40 1.130(15) 2_567
C35 H35 0.9300 .
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
C17 H17A O7 0.97 2.58 3.179(8) 120.0 2_666
C17 H17B O5 0.97 2.41 3.271(9) 148.1 2_666
C17 H17B O6 0.97 2.64 3.365(9) 131.8 2_666
C28 H28A O4 0.97 2.69 3.475(10) 138.9 2_567
C28 H28A O1 0.97 2.31 3.143(9) 143.8 .
C28 H28B O2 0.97 2.40 3.105(8) 129.3 .
C28 H28B O3 0.97 2.42 3.325(9) 155.8 .
C50 H50B S2 0.97 2.85 3.798(9) 166.0 .
C52 H52B S2 0.97 2.96 3.919(8) 168.8 .
C30 H30 S6 0.93 2.84 3.731(9) 159.7 2_677
C14 H14 S2 0.93 2.77 3.601(6) 149.9 1_545
C13 H13 S1 0.93 2.84 3.649(6) 146.7 1_445
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.139 0.500 0.500 237.4 21.8
2 0.331 0.066 0.905 14.2 -0.1
3 0.668 0.933 0.095 14.2 -0.1
