#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:40:06 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/77/7057755.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_7057755
loop_
_publ_author_name
'Abdolalian, Payam'
'Morsali, Ali'
'Makhloufi, Gamall'
'Janiak, Christoph'
_publ_section_title
;
 Acid- and base-stable porous mechanically interlocked 2D metal--organic
 polyrotaxane for in situ organochlorine insecticide encapsulation,
 sensing and removal
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18152
_journal_paper_doi               10.1039/C8NJ03302A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C40 H26 N4 O12 S2 Zn2'
_chemical_formula_sum            'C40 H26 N4 O12 S2 Zn2'
_chemical_formula_weight         949.51
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-05 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.520(4)
_cell_angle_beta                 105.261(4)
_cell_angle_gamma                97.511(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7927(10)
_cell_length_b                   12.7479(11)
_cell_length_c                   17.1763(16)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.913
_cell_measurement_theta_min      2.214
_cell_volume                     2370.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL2014 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27819
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        22.569
_diffrn_reflns_theta_max         22.569
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3733
_reflns_number_total             6220
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj03302a2.cif
_cod_data_source_block           p2_sq
_cod_depositor_comments          'Adding full bibliography for 7057755.cif.'
_cod_database_code               7057755
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.977
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.57758(5) 0.74245(5) 0.59972(3) 0.0293(2) Uani 1 1 d . .
S1 S 0.32357(12) 0.29406(11) 0.85767(8) 0.0359(4) Uani 1 1 d . .
O1 O 0.4859(3) 0.6426(3) 0.6498(2) 0.0455(10) Uani 1 1 d . .
N1 N 0.4680(3) 0.7294(4) 0.4847(2) 0.0335(11) Uani 1 1 d . .
C1 C 0.5376(5) 0.6418(4) 0.7233(4) 0.0370(14) Uani 1 1 d . .
Zn2 Zn 0.77185(5) 0.81375(5) 0.76233(3) 0.0290(2) Uani 1 1 d . .
S2 S 1.02181(12) 0.26097(11) 0.50270(9) 0.0378(4) Uani 1 1 d . .
O2 O 0.6362(3) 0.7002(3) 0.7698(2) 0.0485(10) Uani 1 1 d . .
N2 N 0.2222(5) 0.7992(5) 0.2232(3) 0.0789(18) Uani 1 1 d . .
C2 C 0.4776(4) 0.5600(4) 0.7581(3) 0.0313(13) Uani 1 1 d . .
O3 O 0.1979(3) 0.2573(3) 0.8136(2) 0.0456(10) Uani 1 1 d . .
N3 N 0.8808(4) 0.8331(4) 0.8786(2) 0.0342(11) Uani 1 1 d . .
C3 C 0.3771(5) 0.4811(5) 0.7087(3) 0.0444(15) Uani 1 1 d . .
H3 H 0.3408 0.4822 0.6526 0.053 Uiso 1 1 calc R U
O4 O 0.3638(3) 0.3297(3) 0.9479(2) 0.0445(10) Uani 1 1 d . .
N4 N 1.1611(5) 0.7813(5) 1.1350(3) 0.0821(18) Uani 1 1 d . .
C4 C 0.3286(5) 0.4018(5) 0.7382(3) 0.0437(15) Uani 1 1 d . .
H4 H 0.2598 0.3476 0.7028 0.052 Uiso 1 1 calc R U
O5 O 0.6735(3) 0.6251(3) 0.5759(2) 0.0421(10) Uani 1 1 d . .
C5 C 0.3800(4) 0.4006(4) 0.8197(3) 0.0323(13) Uani 1 1 d . .
O6 O 0.8254(3) 0.6869(3) 0.6964(2) 0.0417(10) Uani 1 1 d . .
C6 C 0.4778(5) 0.4801(5) 0.8711(3) 0.0429(15) Uani 1 1 d . .
H6 H 0.5120 0.4803 0.9278 0.051 Uiso 1 1 calc R U
O7 O 0.9819(3) 0.2242(3) 0.4125(2) 0.0521(11) Uani 1 1 d . .
C7 C 0.5262(5) 0.5596(4) 0.8404(3) 0.0423(15) Uani 1 1 d . .
H7 H 0.5938 0.6149 0.8762 0.051 Uiso 1 1 calc R U
O8 O 1.1489(3) 0.2958(3) 0.5475(2) 0.0504(10) Uani 1 1 d . .
C8 C 0.7737(5) 0.6237(4) 0.6243(4) 0.0360(14) Uani 1 1 d . .
O9 O 0.5269(3) 0.8734(3) 0.6653(2) 0.0500(11) Uani 1 1 d . .
C9 C 0.8364(4) 0.5350(4) 0.5914(3) 0.0312(13) Uani 1 1 d . .
O10 O 0.6715(3) 0.9271(3) 0.7890(2) 0.0440(10) Uani 1 1 d . .
C10 C 0.7828(4) 0.4551(4) 0.5148(3) 0.0369(14) Uani 1 1 d . .
H10 H 0.7057 0.4576 0.4811 0.044 Uiso 1 1 calc R U
O11 O 0.7113(3) 0.8549(3) 0.5921(2) 0.0502(10) Uani 1 1 d . .
C11 C 0.8389(5) 0.3729(4) 0.4870(3) 0.0389(14) Uani 1 1 d . .
H11 H 0.8009 0.3186 0.4348 0.047 Uiso 1 1 calc R U
O12 O 0.8591(3) 0.9170(3) 0.7145(2) 0.0469(10) Uani 1 1 d . .
C12 C 0.9501(4) 0.3700(4) 0.5354(3) 0.0287(13) Uani 1 1 d . .
C13 C 1.0065(5) 0.4487(4) 0.6110(3) 0.0436(15) Uani 1 1 d . .
H13 H 1.0842 0.4464 0.6440 0.052 Uiso 1 1 calc R U
C14 C 0.9496(5) 0.5302(4) 0.6379(3) 0.0423(15) Uani 1 1 d . .
H14 H 0.9888 0.5848 0.6898 0.051 Uiso 1 1 calc R U
C15 C 0.8087(5) 0.9158(4) 0.6400(4) 0.0377(14) Uani 1 1 d . .
C16 C 0.8676(4) 0.9972(4) 0.6034(3) 0.0329(13) Uani 1 1 d . .
C17 C 0.8215(5) 0.9923(5) 0.5190(3) 0.0414(15) Uani 1 1 d . .
H17 H 0.7570 0.9341 0.4831 0.050 Uiso 1 1 calc R U
C18 C 0.8685(4) 1.0707(4) 0.4876(3) 0.0376(14) Uani 1 1 d . .
H18 H 0.8365 1.0670 0.4299 0.045 Uiso 1 1 calc R U
C19 C 0.9629(4) 1.1557(4) 0.5398(3) 0.0314(13) Uani 1 1 d . .
C20 C 1.0100(5) 1.1603(4) 0.6238(3) 0.0389(14) Uani 1 1 d . .
H20 H 1.0741 1.2189 0.6596 0.047 Uiso 1 1 calc R U
C21 C 0.9644(5) 1.0804(5) 0.6557(3) 0.0428(15) Uani 1 1 d . .
H21 H 0.9988 1.0821 0.7127 0.051 Uiso 1 1 calc R U
C22 C 0.5743(5) 0.9346(4) 0.7393(4) 0.0390(14) Uani 1 1 d . .
C23 C 0.5128(4) 1.0238(4) 0.7697(3) 0.0345(13) Uani 1 1 d . .
C24 C 0.4131(5) 1.0428(5) 0.7156(3) 0.0625(19) Uani 1 1 d . .
H24 H 0.3847 0.9990 0.6587 0.075 Uiso 1 1 calc R U
C25 C 0.3546(5) 1.1225(5) 0.7417(4) 0.0589(19) Uani 1 1 d . .
H25 H 0.2855 1.1336 0.7038 0.071 Uiso 1 1 calc R U
C26 C 0.3966(4) 1.1872(4) 0.8240(3) 0.0360(14) Uani 1 1 d . .
C27 C 0.4963(5) 1.1702(5) 0.8789(3) 0.0436(15) Uani 1 1 d . .
H27 H 0.5257 1.2152 0.9355 0.052 Uiso 1 1 calc R U
C28 C 0.5528(5) 1.0880(5) 0.8516(3) 0.0482(16) Uani 1 1 d . .
H28 H 0.6204 1.0753 0.8899 0.058 Uiso 1 1 calc R U
C29 C 0.4242(7) 0.8114(6) 0.4667(4) 0.095(3) Uani 1 1 d . .
H29 H 0.4397 0.8763 0.5116 0.114 Uiso 1 1 calc R U
C30 C 0.3563(7) 0.8139(6) 0.3873(4) 0.090(3) Uani 1 1 d . .
H30 H 0.3242 0.8765 0.3792 0.108 Uiso 1 1 calc R U
C31 C 0.3389(5) 0.7261(6) 0.3249(4) 0.0587(18) Uani 1 1 d . .
C32 C 0.3792(7) 0.6410(7) 0.3390(4) 0.094(3) Uani 1 1 d . .
H32 H 0.3627 0.5753 0.2945 0.113 Uiso 1 1 calc R U
C33 C 0.4478(6) 0.6461(6) 0.4208(4) 0.077(2) Uani 1 1 d . .
H33 H 0.4812 0.5842 0.4291 0.092 Uiso 1 1 calc R U
C34 C 0.2705(6) 0.7211(6) 0.2374(4) 0.079(2) Uani 1 1 d . .
H34 H 0.2636 0.6585 0.1924 0.095 Uiso 1 1 calc R U
C35 C 0.9779(7) 0.7929(6) 0.8905(4) 0.084(2) Uani 1 1 d . .
H35 H 0.9981 0.7577 0.8423 0.100 Uiso 1 1 calc R U
C36 C 1.0555(6) 0.7979(6) 0.9706(4) 0.078(2) Uani 1 1 d . .
H36 H 1.1278 0.7710 0.9763 0.093 Uiso 1 1 calc R U
C37 C 1.0216(6) 0.8436(6) 1.0396(4) 0.0666(19) Uani 1 1 d . .
C38 C 0.9206(6) 0.8846(6) 1.0270(4) 0.077(2) Uani 1 1 d . .
H38 H 0.8963 0.9190 1.0736 0.093 Uiso 1 1 calc R U
C39 C 0.8526(5) 0.8765(6) 0.9463(4) 0.069(2) Uani 1 1 d . .
H39 H 0.7806 0.9042 0.9393 0.083 Uiso 1 1 calc R U
C40 C 1.0925(6) 0.8500(6) 1.1250(4) 0.075(2) Uani 1 1 d . .
H40 H 1.0876 0.9040 1.1720 0.090 Uiso 1 1 calc R U
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
N1 Zn1 O5 102.67(16) . .
N1 Zn1 O9 98.05(16) . .
O5 Zn1 O9 159.02(15) . .
N1 Zn1 O11 94.31(16) . .
O5 Zn1 O11 88.75(14) . .
O9 Zn1 O11 86.45(15) . .
N1 Zn1 O1 106.30(16) . .
O5 Zn1 O1 88.45(14) . .
O9 Zn1 O1 88.87(15) . .
O11 Zn1 O1 159.31(15) . .
N1 Zn1 Zn2 164.99(13) . .
O5 Zn1 Zn2 81.52(10) . .
O9 Zn1 Zn2 77.59(10) . .
O11 Zn1 Zn2 71.22(10) . .
O1 Zn1 Zn2 88.09(10) . .
O3 S1 O4 119.8(2) . .
O3 S1 C5 107.9(2) . .
O4 S1 C5 108.8(2) . .
O3 S1 C26 107.7(2) . 1_545
O4 S1 C26 108.3(2) . 1_545
C5 S1 C26 103.0(2) . 1_545
C1 O1 Zn1 116.4(3) . .
C33 N1 C29 113.7(5) . .
C33 N1 Zn1 123.9(4) . .
C29 N1 Zn1 121.8(4) . .
O2 C1 O1 126.1(5) . .
O2 C1 C2 116.5(5) . .
O1 C1 C2 117.3(5) . .
N3 Zn2 O12 105.45(17) . .
N3 Zn2 O6 100.32(16) . .
O12 Zn2 O6 89.42(14) . .
N3 Zn2 O10 99.72(16) . .
O12 Zn2 O10 88.96(14) . .
O6 Zn2 O10 159.59(14) . .
N3 Zn2 O2 95.49(16) . .
O12 Zn2 O2 159.02(15) . .
O6 Zn2 O2 88.16(15) . .
O10 Zn2 O2 86.12(15) . .
N3 Zn2 Zn1 166.41(13) . .
O12 Zn2 Zn1 88.04(11) . .
O6 Zn2 Zn1 77.83(10) . .
O10 Zn2 Zn1 81.79(10) . .
O2 Zn2 Zn1 71.07(10) . .
O7 S2 O8 119.9(2) . .
O7 S2 C19 107.9(2) . 1_545
O8 S2 C19 107.9(2) . 1_545
O7 S2 C12 108.3(2) . .
O8 S2 C12 108.2(2) . .
C19 S2 C12 103.5(2) 1_545 .
C1 O2 Zn2 138.2(4) . .
C34 N2 N4 112.7(5) . 1_454
C3 C2 C7 118.3(5) . .
C3 C2 C1 121.6(5) . .
C7 C2 C1 120.1(5) . .
C35 N3 C39 116.1(5) . .
C35 N3 Zn2 121.3(4) . .
C39 N3 Zn2 122.3(4) . .
C4 C3 C2 121.6(5) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C40 N4 N2 110.5(5) . 1_656
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C8 O5 Zn1 124.1(3) . .
C6 C5 C4 120.2(5) . .
C6 C5 S1 119.5(4) . .
C4 C5 S1 120.3(4) . .
C8 O6 Zn2 129.4(3) . .
C5 C6 C7 119.7(5) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 120.7(5) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O6 C8 O5 126.8(5) . .
O6 C8 C9 117.3(5) . .
O5 C8 C9 115.9(5) . .
C22 O9 Zn1 130.7(3) . .
C14 C9 C10 117.7(5) . .
C14 C9 C8 120.3(5) . .
C10 C9 C8 122.0(5) . .
C22 O10 Zn2 125.4(3) . .
C11 C10 C9 121.4(5) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C15 O11 Zn1 137.6(4) . .
C12 C11 C10 119.2(5) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C15 O12 Zn2 116.6(3) . .
C11 C12 C13 121.0(5) . .
C11 C12 S2 119.9(4) . .
C13 C12 S2 119.1(4) . .
C14 C13 C12 119.2(5) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C9 121.5(5) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
O11 C15 O12 126.4(5) . .
O11 C15 C16 115.3(5) . .
O12 C15 C16 118.3(5) . .
C21 C16 C17 120.0(5) . .
C21 C16 C15 119.5(5) . .
C17 C16 C15 120.4(5) . .
C18 C17 C16 120.4(5) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 120.0(5) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 119.8(5) . .
C18 C19 S2 121.4(4) . 1_565
C20 C19 S2 118.8(4) . 1_565
C21 C20 C19 120.5(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C16 119.2(5) . .
C20 C21 H21 120.4 . .
C16 C21 H21 120.4 . .
O9 C22 O10 124.5(5) . .
O9 C22 C23 117.6(5) . .
O10 C22 C23 117.9(5) . .
C28 C23 C24 118.5(5) . .
C28 C23 C22 121.2(5) . .
C24 C23 C22 120.3(5) . .
C25 C24 C23 121.6(5) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 119.3(5) . .
C24 C25 H25 120.4 . .
C26 C25 H25 120.4 . .
C27 C26 C25 120.1(5) . .
C27 C26 S1 120.3(4) . 1_565
C25 C26 S1 119.5(4) . 1_565
C28 C27 C26 119.6(5) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C23 120.8(5) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
N1 C29 C30 126.3(6) . .
N1 C29 H29 116.9 . .
C30 C29 H29 116.9 . .
C31 C30 C29 116.9(6) . .
C31 C30 H30 121.6 . .
C29 C30 H30 121.6 . .
C32 C31 C30 119.8(6) . .
C32 C31 C34 118.9(7) . .
C30 C31 C34 121.3(7) . .
C31 C32 C33 119.4(7) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
N1 C33 C32 123.9(6) . .
N1 C33 H33 118.1 . .
C32 C33 H33 118.1 . .
N2 C34 C31 120.1(6) . .
N2 C34 H34 120.0 . .
C31 C34 H34 120.0 . .
N3 C35 C36 124.5(6) . .
N3 C35 H35 117.8 . .
C36 C35 H35 117.8 . .
C37 C36 C35 117.1(6) . .
C37 C36 H36 121.4 . .
C35 C36 H36 121.4 . .
C38 C37 C36 118.2(6) . .
C38 C37 C40 119.8(6) . .
C36 C37 C40 122.0(6) . .
C37 C38 C39 119.7(6) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
N3 C39 C38 124.3(6) . .
N3 C39 H39 117.9 . .
C38 C39 H39 117.9 . .
N4 C40 C37 118.5(6) . .
N4 C40 H40 120.8 . .
C37 C40 H40 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.011(4) .
Zn1 O5 2.021(3) .
Zn1 O9 2.036(3) .
Zn1 O11 2.041(4) .
Zn1 O1 2.043(3) .
Zn1 Zn2 2.9625(7) .
S1 O3 1.432(3) .
S1 O4 1.436(3) .
S1 C5 1.766(5) .
S1 C26 1.770(5) 1_545
O1 C1 1.252(6) .
N1 C33 1.281(7) .
N1 C29 1.289(7) .
C1 O2 1.246(6) .
C1 C2 1.506(7) .
Zn2 N3 2.008(4) .
Zn2 O12 2.015(4) .
Zn2 O6 2.020(3) .
Zn2 O10 2.030(3) .
Zn2 O2 2.063(4) .
S2 O7 1.436(4) .
S2 O8 1.447(4) .
S2 C19 1.754(5) 1_545
S2 C12 1.776(5) .
N2 C34 1.251(7) .
N2 N4 1.444(6) 1_454
C2 C3 1.377(7) .
C2 C7 1.379(6) .
N3 C35 1.302(7) .
N3 C39 1.312(7) .
C3 C4 1.359(7) .
C3 H3 0.9500 .
N4 C40 1.278(7) .
N4 N2 1.444(6) 1_656
C4 C5 1.376(7) .
C4 H4 0.9500 .
O5 C8 1.258(6) .
C5 C6 1.370(7) .
O6 C8 1.250(6) .
C6 C7 1.375(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.511(7) .
O9 C22 1.259(6) .
C9 C14 1.381(6) .
C9 C10 1.391(7) .
O10 C22 1.266(6) .
C10 C11 1.371(6) .
C10 H10 0.9500 .
O11 C15 1.253(6) .
C11 C12 1.366(6) .
C11 H11 0.9500 .
O12 C15 1.256(6) .
C12 C13 1.377(7) .
C13 C14 1.366(7) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.517(7) .
C16 C21 1.390(7) .
C16 C17 1.390(7) .
C17 C18 1.365(7) .
C17 H17 0.9500 .
C18 C19 1.386(6) .
C18 H18 0.9500 .
C19 C20 1.387(6) .
C19 S2 1.754(5) 1_565
C20 C21 1.378(7) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.493(7) .
C23 C28 1.372(7) .
C23 C24 1.382(7) .
C24 C25 1.357(7) .
C24 H24 0.9500 .
C25 C26 1.379(7) .
C25 H25 0.9500 .
C26 C27 1.378(7) .
C26 S1 1.770(5) 1_565
C27 C28 1.371(7) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.397(8) .
C29 H29 0.9500 .
C30 C31 1.308(8) .
C30 H30 0.9500 .
C31 C32 1.287(8) .
C31 C34 1.488(8) .
C32 C33 1.407(8) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.420(8) .
C35 H35 0.9500 .
C36 C37 1.375(8) .
C36 H36 0.9500 .
C37 C38 1.349(8) .
C37 C40 1.462(8) .
C38 C39 1.380(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 H40 0.9500 .
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
C4 H4 O8 0.95 2.53 3.252(6) 133.3 1_455
C20 H20 O3 0.95 2.56 3.266(6) 131.5 1_665
C29 H29 O9 0.95 2.58 3.169(7) 120.5 .
C35 H35 O6 0.95 2.65 3.206(7) 117.9 .
C40 H40 O12 0.95 2.51 3.413(8) 158.5 2_777
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_4
Zn1 O1 C1 O2 4.0(7) . .
Zn1 O1 C1 C2 -173.7(3) . .
O1 C1 O2 Zn2 -4.7(9) . .
C2 C1 O2 Zn2 173.0(3) . .
O2 C1 C2 C3 -171.0(5) . .
O1 C1 C2 C3 6.9(7) . .
O2 C1 C2 C7 6.1(7) . .
O1 C1 C2 C7 -176.1(5) . .
C7 C2 C3 C4 -2.5(8) . .
C1 C2 C3 C4 174.6(5) . .
C2 C3 C4 C5 0.7(8) . .
C3 C4 C5 C6 1.4(8) . .
C3 C4 C5 S1 -176.6(4) . .
O3 S1 C5 C6 152.2(4) . .
O4 S1 C5 C6 20.7(5) . .
C26 S1 C5 C6 -94.0(4) 1_545 .
O3 S1 C5 C4 -29.8(5) . .
O4 S1 C5 C4 -161.3(4) . .
C26 S1 C5 C4 84.0(4) 1_545 .
C4 C5 C6 C7 -1.6(8) . .
S1 C5 C6 C7 176.4(4) . .
C5 C6 C7 C2 -0.2(8) . .
C3 C2 C7 C6 2.2(8) . .
C1 C2 C7 C6 -175.0(5) . .
Zn2 O6 C8 O5 -0.6(8) . .
Zn2 O6 C8 C9 -179.7(3) . .
Zn1 O5 C8 O6 6.4(8) . .
Zn1 O5 C8 C9 -174.4(3) . .
O6 C8 C9 C14 -4.1(7) . .
O5 C8 C9 C14 176.6(5) . .
O6 C8 C9 C10 174.9(5) . .
O5 C8 C9 C10 -4.4(7) . .
C14 C9 C10 C11 1.3(8) . .
C8 C9 C10 C11 -177.7(5) . .
C9 C10 C11 C12 -0.4(8) . .
C10 C11 C12 C13 -0.5(8) . .
C10 C11 C12 S2 177.4(4) . .
O7 S2 C12 C11 29.7(5) . .
O8 S2 C12 C11 161.0(4) . .
C19 S2 C12 C11 -84.7(4) 1_545 .
O7 S2 C12 C13 -152.3(4) . .
O8 S2 C12 C13 -21.0(5) . .
C19 S2 C12 C13 93.3(5) 1_545 .
C11 C12 C13 C14 0.5(8) . .
S2 C12 C13 C14 -177.4(4) . .
C12 C13 C14 C9 0.4(8) . .
C10 C9 C14 C13 -1.3(8) . .
C8 C9 C14 C13 177.7(5) . .
Zn1 O11 C15 O12 6.0(9) . .
Zn1 O11 C15 C16 -172.3(3) . .
Zn2 O12 C15 O11 -1.9(7) . .
Zn2 O12 C15 C16 176.3(3) . .
O11 C15 C16 C21 169.1(4) . .
O12 C15 C16 C21 -9.3(7) . .
O11 C15 C16 C17 -7.6(7) . .
O12 C15 C16 C17 174.0(4) . .
C21 C16 C17 C18 -1.9(8) . .
C15 C16 C17 C18 174.8(5) . .
C16 C17 C18 C19 0.1(8) . .
C17 C18 C19 C20 0.5(7) . .
C17 C18 C19 S2 -177.5(4) . 1_565
C18 C19 C20 C21 0.6(7) . .
S2 C19 C20 C21 178.7(4) 1_565 .
C19 C20 C21 C16 -2.4(8) . .
C17 C16 C21 C20 3.0(8) . .
C15 C16 C21 C20 -173.7(4) . .
Zn1 O9 C22 O10 2.6(9) . .
Zn1 O9 C22 C23 -178.9(3) . .
Zn2 O10 C22 O9 -1.3(8) . .
Zn2 O10 C22 C23 -179.7(3) . .
O9 C22 C23 C28 174.4(5) . .
O10 C22 C23 C28 -7.0(8) . .
O9 C22 C23 C24 -5.0(8) . .
O10 C22 C23 C24 173.6(5) . .
C28 C23 C24 C25 -0.2(10) . .
C22 C23 C24 C25 179.3(6) . .
C23 C24 C25 C26 0.9(10) . .
C24 C25 C26 C27 -0.6(9) . .
C24 C25 C26 S1 178.1(5) . 1_565
C25 C26 C27 C28 -0.5(9) . .
S1 C26 C27 C28 -179.2(4) 1_565 .
C26 C27 C28 C23 1.3(9) . .
C24 C23 C28 C27 -1.0(9) . .
C22 C23 C28 C27 179.6(5) . .
C33 N1 C29 C30 2.5(11) . .
Zn1 N1 C29 C30 174.0(6) . .
N1 C29 C30 C31 -2.5(13) . .
C29 C30 C31 C32 3.1(12) . .
C29 C30 C31 C34 -178.4(7) . .
C30 C31 C32 C33 -3.9(12) . .
C34 C31 C32 C33 177.6(7) . .
C29 N1 C33 C32 -3.2(10) . .
Zn1 N1 C33 C32 -174.5(6) . .
C31 C32 C33 N1 4.1(13) . .
N4 N2 C34 C31 179.2(6) 1_454 .
C32 C31 C34 N2 174.2(8) . .
C30 C31 C34 N2 -4.3(12) . .
C39 N3 C35 C36 -3.1(11) . .
Zn2 N3 C35 C36 -176.4(6) . .
N3 C35 C36 C37 3.5(12) . .
C35 C36 C37 C38 -2.9(11) . .
C35 C36 C37 C40 178.0(7) . .
C36 C37 C38 C39 2.2(11) . .
C40 C37 C38 C39 -178.7(7) . .
C35 N3 C39 C38 2.2(10) . .
Zn2 N3 C39 C38 175.4(5) . .
C37 C38 C39 N3 -1.8(11) . .
N2 N4 C40 C37 -179.2(6) 1_656 .
C38 C37 C40 N4 156.7(7) . .
C36 C37 C40 N4 -24.2(11) . .
