#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:55:54 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/76/7247637.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_7247637
loop_
_publ_author_name
'Rizzuto, Felix J.'
'Pal, Shyam C.'
'Kearns, Eleanor R.'
'Hua, Carol'
'Solomon, Marcello B.'
'Doheny, Patrick W.'
'Faust, Thomas B.'
'Kepert, Cameron J.'
'Das, Madhab C.'
'D'Alessandro, Deanna M.'
_publ_section_title
;
 The physical and electronic properties of Metal--Organic Frameworks
 containing dipyridylthiazolo[5,4-d]thiazole
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              6434
_journal_page_last               6440
_journal_paper_doi               10.1039/D3CE00541K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C70 H40 N12 O8 S6 Zn2'
_chemical_formula_weight         1500.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                93.63(7)
_cell_angle_beta                 113.88(4)
_cell_angle_gamma                91.64(5)
_cell_formula_units_Z            2
_cell_length_a                   14.728(7)
_cell_length_b                   15.36(5)
_cell_length_c                   15.369(8)
_cell_measurement_reflns_used    12243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.196
_cell_measurement_theta_min      2.909
_cell_volume                     3167(11)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30531
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         2.909
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.099
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13748
_refine_ls_number_restraints     588
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0913
_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)+(0.0477P)²+58.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2451
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12243
_reflns_number_total             13748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00541k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7247635--7247639.cif.'
_cod_database_code               7247637
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.36085(6) 0.58005(5) -0.20261(5) 0.01086(18) Uani 1 1 d . U . . .
Zn2 Zn 0.14146(6) 0.57181(5) 0.71039(5) 0.01106(18) Uani 1 1 d . U . . .
S4 S 1.05714(13) 0.74444(12) -0.08214(13) 0.0181(4) Uani 1 1 d . U . . .
S2 S -0.37522(14) 0.69652(13) 0.43692(13) 0.0222(4) Uani 1 1 d . U . . .
S3 S 0.89430(14) 0.72002(14) 0.08178(13) 0.0232(4) Uani 1 1 d . U . . .
S1 S -0.53027(14) 0.75589(13) 0.60364(13) 0.0205(4) Uani 1 1 d . U . . .
S5 S 1.06596(15) -0.00486(14) 0.90386(14) 0.0257(4) Uani 1 1 d . U . . .
S6 S -0.58468(16) 0.03710(15) 0.57375(15) 0.0291(4) Uani 1 1 d . U . . .
O1 O 0.3291(4) 0.5966(3) -0.0843(3) 0.0141(9) Uani 1 1 d . U . . .
O7 O 0.1819(4) -0.2975(3) 0.7563(3) 0.0153(10) Uani 1 1 d . U . . .
O2 O 0.1684(4) 0.5532(3) -0.1489(3) 0.0154(10) Uani 1 1 d . U . . .
O4 O 0.3348(4) 0.5572(3) 0.6537(3) 0.0160(10) Uani 1 1 d . U . . .
O6 O 0.3207(4) 0.4490(3) 0.7937(4) 0.0176(10) Uani 1 1 d . U . . .
O5 O 0.1586(4) 0.4403(3) 0.6905(3) 0.0166(10) Uani 1 1 d . U . . .
O3 O 0.1765(4) 0.5912(3) 0.5963(3) 0.0168(10) Uani 1 1 d . U . . .
O8 O 0.3408(4) -0.2904(3) 0.7712(3) 0.0161(10) Uani 1 1 d . U . . .
N5 N 0.5138(4) 0.5897(4) -0.1418(4) 0.0146(11) Uani 1 1 d . U . . .
N1 N -0.0085(4) 0.5879(4) 0.6517(4) 0.0137(11) Uani 1 1 d . U . . .
N6 N 0.8679(4) 0.6796(4) -0.0962(4) 0.0167(12) Uani 1 1 d . U . . .
N3 N -0.5587(5) 0.7629(4) 0.4231(5) 0.0219(13) Uani 1 1 d . U . . .
N2 N -0.3462(4) 0.6903(4) 0.6175(4) 0.0171(12) Uani 1 1 d . U . . .
N7 N 1.0842(5) 0.7875(4) 0.0958(5) 0.0230(13) Uani 1 1 d . U . . .
N9 N -0.3976(5) -0.0293(5) 0.6063(5) 0.0265(14) Uani 1 1 d . U . . .
C28 C 0.2501(5) 0.5769(4) -0.0779(5) 0.0131(12) Uani 1 1 d . U . . .
N10 N 0.8853(5) -0.0578(5) 0.9182(5) 0.0253(14) Uani 1 1 d . U . . .
C15 C 0.2548(5) 0.5759(4) 0.5867(5) 0.0133(12) Uani 1 1 d . U . . .
C25 C 0.2505(5) 0.5807(4) 0.0209(5) 0.0136(13) Uani 1 1 d . U . . .
C47 C 0.5622(5) 0.5950(4) -0.2000(5) 0.0154(13) Uani 1 1 d . U . . .
H47 H 0.5255 0.5807 -0.2665 0.018 Uiso 1 1 calc R U . . .
C33 C -0.0585(5) 0.6037(4) 0.5594(5) 0.0140(13) Uani 1 1 d . U . . .
H33 H -0.0267 0.5962 0.5168 0.017 Uiso 1 1 calc R U . . .
C1 C 0.2396(5) 0.4078(4) 0.7400(5) 0.0148(13) Uani 1 1 d . U . . .
C16 C 0.2529(5) 0.5788(4) 0.4873(5) 0.0140(13) Uani 1 1 d . U . . .
C17 C 0.3369(5) 0.5558(4) 0.4706(5) 0.0148(13) Uani 1 1 d . U . . .
H17 H 0.3945 0.5386 0.5214 0.018 Uiso 1 1 calc R U . . .
C46 C 0.6625(5) 0.6201(4) -0.1679(5) 0.0156(13) Uani 1 1 d . U . . .
H46 H 0.6929 0.6229 -0.2117 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2428(5) 0.1233(5) 0.7312(5) 0.0167(13) Uani 1 1 d . U . . .
C12 C 0.2611(5) -0.2553(5) 0.7617(5) 0.0156(13) Uani 1 1 d . U . . .
C35 C -0.4375(5) 0.7218(5) 0.5687(5) 0.0179(14) Uani 1 1 d . U . . .
C13 C 0.1644(6) -0.1194(5) 0.7294(5) 0.0199(14) Uani 1 1 d . U . . .
H13 H 0.1064 -0.1539 0.7208 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2513(5) 0.5844(4) 0.3031(5) 0.0154(13) Uani 1 1 d . U . . .
C11 C 0.2560(5) -0.1583(5) 0.7526(5) 0.0162(13) Uani 1 1 d . U . . .
C22 C 0.2499(5) 0.5858(4) 0.2053(5) 0.0151(13) Uani 1 1 d . U . . .
C26 C 0.1632(5) 0.5540(4) 0.0325(5) 0.0142(13) Uani 1 1 d . U . . .
H26 H 0.1047 0.5342 -0.0219 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3353(5) 0.5585(5) 0.3793(5) 0.0160(13) Uani 1 1 d . U . . .
H18 H 0.3919 0.5424 0.3686 0.019 Uiso 1 1 calc R U . . .
C20 C 0.1682(5) 0.6081(4) 0.3209(5) 0.0158(13) Uani 1 1 d . U . . .
H20 H 0.1111 0.6265 0.2704 0.019 Uiso 1 1 calc R U . . .
C10 C 0.3409(5) -0.1061(5) 0.7650(5) 0.0185(14) Uani 1 1 d . U . . .
H10 H 0.4026 -0.1321 0.7796 0.022 Uiso 1 1 calc R U . . .
N12 N 0.5548(5) -0.1388(5) 0.9415(5) 0.0273(15) Uani 1 1 d . U . . .
N11 N -0.0671(6) -0.1635(5) 0.6571(6) 0.0364(17) Uani 1 1 d . U . . .
N8 N 1.4285(5) 0.8962(5) 0.1179(5) 0.0280(15) Uani 1 1 d . U . . .
C29 C -0.0555(5) 0.5983(4) 0.7110(5) 0.0151(13) Uani 1 1 d . U . . .
H29 H -0.0205 0.5870 0.7759 0.018 Uiso 1 1 calc R U . . .
C27 C 0.1626(5) 0.5567(5) 0.1234(5) 0.0170(14) Uani 1 1 d . U . . .
H27 H 0.1037 0.5391 0.1304 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2392(5) 0.3084(4) 0.7358(5) 0.0141(13) Uani 1 1 d . U . . .
C31 C -0.2039(5) 0.6422(5) 0.5864(5) 0.0161(13) Uani 1 1 d . U . . .
C52 C 1.2303(5) 0.8287(5) 0.0620(5) 0.0195(14) Uani 1 1 d . U . . .
C3 C 0.3284(5) 0.2679(4) 0.7742(5) 0.0157(13) Uani 1 1 d . U . . .
H3 H 0.3891 0.3027 0.8013 0.019 Uiso 1 1 calc R U . . .
C70 C 0.9796(6) -0.0189(5) 0.9535(5) 0.0228(15) Uani 1 1 d . U . . .
C21 C 0.1684(5) 0.6049(5) 0.4113(5) 0.0169(13) Uani 1 1 d . U . . .
H21 H 0.1114 0.6204 0.4218 0.020 Uiso 1 1 calc R U . . .
C48 C 0.8234(5) 0.6750(5) -0.0364(5) 0.0163(13) Uani 1 1 d . U . . .
C45 C 0.7186(5) 0.6414(4) -0.0695(5) 0.0149(13) Uani 1 1 d . U . . .
C23 C 0.3358(5) 0.6126(5) 0.1924(5) 0.0181(14) Uani 1 1 d . U . . .
H23 H 0.3943 0.6328 0.2466 0.022 Uiso 1 1 calc R U . . .
C50 C 0.9614(5) 0.7189(5) -0.0477(5) 0.0162(13) Uani 1 1 d . U . . .
C43 C 0.5684(5) 0.6074(5) -0.0470(5) 0.0165(13) Uani 1 1 d . U . . .
H43 H 0.5362 0.6022 -0.0049 0.020 Uiso 1 1 calc R U . . .
C69 C 0.8499(5) -0.0479(5) 0.9851(5) 0.0185(14) Uani 1 1 d . U . . .
C24 C 0.3366(5) 0.6101(5) 0.1019(5) 0.0166(13) Uani 1 1 d . U . . .
H24 H 0.3953 0.6283 0.0949 0.020 Uiso 1 1 calc R U . . .
C37 C -0.6003(5) 0.7789(5) 0.4838(5) 0.0189(14) Uani 1 1 d . U . . .
C30 C -0.1513(5) 0.6243(5) 0.6821(5) 0.0166(13) Uani 1 1 d . U . . .
H30 H -0.1815 0.6301 0.7262 0.020 Uiso 1 1 calc R U . . .
C51 C 1.1274(5) 0.7904(5) 0.0358(5) 0.0183(14) Uani 1 1 d . U . . .
C32 C -0.1560(5) 0.6308(5) 0.5245(5) 0.0178(14) Uani 1 1 d . U . . .
H32 H -0.1894 0.6415 0.4591 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3307(6) 0.1770(5) 0.7737(5) 0.0198(14) Uani 1 1 d . U . . .
H4 H 0.3927 0.1511 0.8026 0.024 Uiso 1 1 calc R U . . .
C44 C 0.6701(5) 0.6331(5) -0.0077(5) 0.0193(14) Uani 1 1 d . U . . .
H44 H 0.7056 0.6448 0.0593 0.023 Uiso 1 1 calc R U . . .
C36 C -0.4686(5) 0.7307(5) 0.4714(5) 0.0193(14) Uani 1 1 d . U . . .
C6 C 0.1509(6) 0.1631(5) 0.6910(5) 0.0207(15) Uani 1 1 d . U . . .
H6 H 0.0902 0.1281 0.6634 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3353(5) -0.0161(5) 0.7560(5) 0.0184(14) Uani 1 1 d . U . . .
H9 H 0.3937 0.0181 0.7651 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9914(5) 0.7463(5) 0.0485(5) 0.0186(14) Uani 1 1 d . U . . .
N4 N -0.8952(6) 0.8711(5) 0.3961(6) 0.0345(17) Uani 1 1 d . U . . .
C38 C -0.7009(6) 0.8106(5) 0.4547(5) 0.0209(15) Uani 1 1 d . U . . .
C34 C -0.3050(5) 0.6744(5) 0.5558(5) 0.0156(13) Uani 1 1 d . U . . .
C8 C 0.2450(5) 0.0251(5) 0.7337(5) 0.0175(14) Uani 1 1 d . U . . .
C7 C 0.1499(6) 0.2554(5) 0.6923(5) 0.0216(15) Uani 1 1 d . U . . .
H7 H 0.0884 0.2820 0.6634 0.026 Uiso 1 1 calc R U . . .
C55 C 1.3808(6) 0.8433(5) 0.0376(6) 0.0249(16) Uani 1 1 d . U . . .
H55 H 1.4165 0.8284 -0.0002 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1597(6) -0.0290(5) 0.7191(5) 0.0202(14) Uani 1 1 d . U . . .
H14 H 0.0974 -0.0035 0.7020 0.024 Uiso 1 1 calc R U . . .
C56 C 1.2824(6) 0.8085(5) 0.0053(6) 0.0224(15) Uani 1 1 d . U . . .
H56 H 1.2522 0.7727 -0.0529 0.027 Uiso 1 1 calc R U . . .
C66 C 0.7497(6) -0.0800(5) 0.9708(6) 0.0236(16) Uani 1 1 d . U . . .
C68 C 0.5983(6) -0.1686(5) 0.8833(6) 0.0253(16) Uani 1 1 d . U . . .
H68 H 0.5615 -0.2107 0.8321 0.030 Uiso 1 1 calc R U . . .
C62 C -0.3508(6) -0.0514(5) 0.5488(6) 0.0248(16) Uani 1 1 d . U . . .
C64 C 0.6089(6) -0.0799(5) 1.0129(6) 0.0254(16) Uani 1 1 d . U . . .
H64 H 0.5798 -0.0579 1.0543 0.030 Uiso 1 1 calc R U . . .
C67 C 0.6928(6) -0.1414(5) 0.8941(6) 0.0258(16) Uani 1 1 d . U . . .
H67 H 0.7191 -0.1636 0.8506 0.031 Uiso 1 1 calc R U . . .
C53 C 1.2769(6) 0.8859(5) 0.1453(6) 0.0227(15) Uani 1 1 d . U . . .
H53 H 1.2426 0.9024 0.1838 0.027 Uiso 1 1 calc R U . . .
C59 C -0.2530(6) -0.0870(6) 0.5845(6) 0.0280(17) Uani 1 1 d . U . . .
C41 C -0.8514(7) 0.8574(6) 0.3349(6) 0.0307(18) Uani 1 1 d . U . . .
H41 H -0.8879 0.8693 0.2704 0.037 Uiso 1 1 calc R U . . .
C54 C 1.3754(6) 0.9178(6) 0.1697(6) 0.0277(17) Uani 1 1 d . U . . .
H54 H 1.4064 0.9566 0.2255 0.033 Uiso 1 1 calc R U . . .
C63 C -0.4872(6) -0.0006(5) 0.5493(6) 0.0260(17) Uani 1 1 d . U . . .
C65 C 0.7062(6) -0.0481(5) 1.0312(6) 0.0251(16) Uani 1 1 d . U . . .
H65 H 0.7412 -0.0061 1.0832 0.030 Uiso 1 1 calc R U . . .
C42 C -0.7572(6) 0.8271(5) 0.3589(6) 0.0266(17) Uani 1 1 d . U . . .
H42 H -0.7311 0.8177 0.3120 0.032 Uiso 1 1 calc R U . . .
C39 C -0.7453(7) 0.8230(6) 0.5199(7) 0.0322(19) Uani 1 1 d . U . . .
H39 H -0.7109 0.8107 0.5846 0.039 Uiso 1 1 calc R U . . .
C61 C -0.1089(7) -0.1423(6) 0.5668(7) 0.038(2) Uani 1 1 d . U . . .
H61 H -0.0742 -0.1533 0.5272 0.046 Uiso 1 1 calc R U . . .
C58 C -0.2087(7) -0.1065(6) 0.6798(7) 0.0325(19) Uani 1 1 d . U . . .
H58 H -0.2404 -0.0945 0.7218 0.039 Uiso 1 1 calc R U . . .
C40 C -0.8419(8) 0.8540(7) 0.4875(7) 0.039(2) Uani 1 1 d . U . . .
H40 H -0.8708 0.8632 0.5322 0.047 Uiso 1 1 calc R U . . .
C57 C -0.1166(7) -0.1443(6) 0.7117(7) 0.036(2) Uani 1 1 d . U . . .
H57 H -0.0871 -0.1572 0.7766 0.044 Uiso 1 1 calc R U . . .
C60 C -0.2008(7) -0.1049(6) 0.5272(7) 0.0341(19) Uani 1 1 d . U . . .
H60 H -0.2277 -0.0917 0.4623 0.041 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
_geom_angle_publ_flag
O1 Zn1 N5 101.5(2) . . ?
O1 Zn1 O8 91.9(2) . 1_564 ?
N5 Zn1 O8 96.9(3) . 1_564 ?
O1 Zn1 O6 86.0(2) . 1_554 ?
N5 Zn1 O6 105.8(3) . 1_554 ?
O8 Zn1 O6 157.2(2) 1_564 1_554 ?
O1 Zn1 O4 158.3(2) . 1_554 ?
N5 Zn1 O4 100.1(2) . 1_554 ?
O8 Zn1 O4 86.4(2) 1_564 1_554 ?
O6 Zn1 O4 87.2(2) 1_554 1_554 ?
O1 Zn1 Zn2 78.30(15) . 1_554 ?
N5 Zn1 Zn2 178.32(17) . 1_554 ?
O8 Zn1 Zn2 81.5(2) 1_564 1_554 ?
O6 Zn1 Zn2 75.9(2) 1_554 1_554 ?
O4 Zn1 Zn2 80.07(15) 1_554 1_554 ?
N1 Zn2 O3 101.0(2) . . ?
N1 Zn2 O5 106.6(3) . . ?
O3 Zn2 O5 88.4(2) . . ?
N1 Zn2 O7 95.1(3) . 1_565 ?
O3 Zn2 O7 88.4(2) . 1_565 ?
O5 Zn2 O7 158.3(2) . 1_565 ?
N1 Zn2 O2 102.1(2) . 1_556 ?
O3 Zn2 O2 156.7(2) . 1_556 ?
O5 Zn2 O2 88.1(2) . 1_556 ?
O7 Zn2 O2 86.4(2) 1_565 1_556 ?
N1 Zn2 Zn1 170.63(17) . 1_556 ?
O3 Zn2 Zn1 77.28(16) . 1_556 ?
O5 Zn2 Zn1 82.7(2) . 1_556 ?
O7 Zn2 Zn1 75.7(2) 1_565 1_556 ?
O2 Zn2 Zn1 79.40(14) 1_556 1_556 ?
C50 S4 C51 88.2(4) . . ?
C36 S2 C34 88.4(3) . . ?
C49 S3 C48 89.0(3) . . ?
C35 S1 C37 87.9(4) . . ?
C70 S5 C69 88.7(4) . 2_757 ?
C63 S6 C62 88.5(4) . 2_456 ?
C28 O1 Zn1 127.8(5) . . ?
C12 O7 Zn2 126.4(5) . 1_545 ?
C28 O2 Zn2 123.9(4) . 1_554 ?
C15 O4 Zn1 122.6(4) . 1_556 ?
C1 O6 Zn1 128.1(5) . 1_556 ?
C1 O5 Zn2 120.1(5) . . ?
C15 O3 Zn2 128.7(5) . . ?
C12 O8 Zn1 121.8(5) . 1_546 ?
C43 N5 C47 117.2(6) . . ?
C43 N5 Zn1 123.3(5) . . ?
C47 N5 Zn1 118.4(5) . . ?
C33 N1 C29 118.1(6) . . ?
C33 N1 Zn2 122.5(5) . . ?
C29 N1 Zn2 118.4(5) . . ?
C48 N6 C50 108.9(6) . . ?
C37 N3 C36 108.2(6) . . ?
C34 N2 C35 107.7(6) . . ?
C51 N7 C49 108.4(6) . . ?
C62 N9 C63 106.6(7) . . ?
O1 C28 O2 124.5(6) . . ?
O1 C28 C25 117.7(6) . . ?
O2 C28 C25 117.8(6) . . ?
C69 N10 C70 108.5(7) . . ?
O3 C15 O4 124.4(6) . . ?
O3 C15 C16 117.3(6) . . ?
O4 C15 C16 118.2(6) . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 C28 120.9(6) . . ?
C26 C25 C28 119.8(6) . . ?
N5 C47 C46 123.7(6) . . ?
N5 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
N1 C33 C32 121.9(6) . . ?
N1 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O5 C1 O6 126.8(7) . . ?
O5 C1 C2 116.6(6) . . ?
O6 C1 C2 116.6(6) . . ?
C17 C16 C21 119.3(6) . . ?
C17 C16 C15 119.9(6) . . ?
C21 C16 C15 120.8(6) . . ?
C18 C17 C16 120.0(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C47 C46 C45 119.2(6) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C4 C5 C6 118.7(7) . . ?
C4 C5 C8 120.9(7) . . ?
C6 C5 C8 120.3(7) . . ?
O8 C12 O7 124.3(7) . . ?
O8 C12 C11 118.6(6) . . ?
O7 C12 C11 117.1(6) . . ?
N2 C35 C36 118.8(6) . . ?
N2 C35 S1 132.6(6) . . ?
C36 C35 S1 108.7(5) . . ?
C14 C13 C11 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C11 C13 H13 120.3 . . ?
C18 C19 C20 118.3(6) . . ?
C18 C19 C22 120.7(6) . . ?
C20 C19 C22 121.0(6) . . ?
C10 C11 C13 119.3(7) . . ?
C10 C11 C12 121.0(6) . . ?
C13 C11 C12 119.7(6) . . ?
C23 C22 C27 118.7(6) . . ?
C23 C22 C19 120.9(6) . . ?
C27 C22 C19 120.4(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C64 N12 C68 116.3(7) . . ?
C61 N11 C57 116.5(9) . . ?
C55 N8 C54 116.3(7) . . ?
N1 C29 C30 123.5(6) . . ?
N1 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C3 C2 C7 118.5(7) . . ?
C3 C2 C1 119.8(6) . . ?
C7 C2 C1 121.7(6) . . ?
C32 C31 C30 117.7(7) . . ?
C32 C31 C34 122.7(6) . . ?
C30 C31 C34 119.5(6) . . ?
C56 C52 C53 118.9(7) . . ?
C56 C52 C51 121.0(7) . . ?
C53 C52 C51 120.1(7) . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
N10 C70 C70 118.8(9) . 2_757 ?
N10 C70 S5 132.7(6) . . ?
C70 C70 S5 108.5(8) 2_757 . ?
C20 C21 C16 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
N6 C48 C45 121.7(6) . . ?
N6 C48 S3 115.4(5) . . ?
C45 C48 S3 122.7(5) . . ?
C44 C45 C46 117.8(6) . . ?
C44 C45 C48 123.2(6) . . ?
C46 C45 C48 119.0(6) . . ?
C24 C23 C22 121.3(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
N6 C50 C49 118.3(6) . . ?
N6 C50 S4 132.7(5) . . ?
C49 C50 S4 109.0(5) . . ?
N5 C43 C44 123.3(6) . . ?
N5 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
N10 C69 C66 123.3(7) . . ?
N10 C69 S5 115.4(6) . 2_757 ?
C66 C69 S5 121.4(6) . 2_757 ?
C23 C24 C25 120.1(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
N3 C37 C38 122.9(7) . . ?
N3 C37 S1 116.4(6) . . ?
C38 C37 S1 120.6(5) . . ?
C29 C30 C31 119.0(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N7 C51 C52 124.0(7) . . ?
N7 C51 S4 116.5(6) . . ?
C52 C51 S4 119.5(5) . . ?
C33 C32 C31 119.7(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C43 C44 C45 118.9(7) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
N3 C36 C35 118.8(7) . . ?
N3 C36 S2 132.8(6) . . ?
C35 C36 S2 108.4(5) . . ?
C5 C6 C7 119.6(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
N7 C49 C50 117.9(6) . . ?
N7 C49 S3 133.8(6) . . ?
C50 C49 S3 108.3(5) . . ?
C41 N4 C40 116.6(8) . . ?
C39 C38 C42 117.8(8) . . ?
C39 C38 C37 121.7(7) . . ?
C42 C38 C37 120.5(7) . . ?
N2 C34 C31 121.5(6) . . ?
N2 C34 S2 116.8(5) . . ?
C31 C34 S2 121.7(5) . . ?
C9 C8 C14 117.0(7) . . ?
C9 C8 C5 120.3(6) . . ?
C14 C8 C5 122.6(7) . . ?
C2 C7 C6 120.9(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N8 C55 C56 125.1(8) . . ?
N8 C55 H55 117.4 . . ?
C56 C55 H55 117.4 . . ?
C13 C14 C8 122.0(7) . . ?
C13 C14 H14 119.0 . . ?
C8 C14 H14 119.0 . . ?
C52 C56 C55 117.6(7) . . ?
C52 C56 H56 121.2 . . ?
C55 C56 H56 121.2 . . ?
C65 C66 C67 117.9(8) . . ?
C65 C66 C69 120.7(7) . . ?
C67 C66 C69 121.3(7) . . ?
N12 C68 C67 124.1(8) . . ?
N12 C68 H68 117.9 . . ?
C67 C68 H68 117.9 . . ?
N9 C62 C59 122.5(7) . . ?
N9 C62 S6 116.8(6) . 2_456 ?
C59 C62 S6 120.7(6) . 2_456 ?
N12 C64 C65 124.5(8) . . ?
N12 C64 H64 117.8 . . ?
C65 C64 H64 117.8 . . ?
C68 C67 C66 118.9(8) . . ?
C68 C67 H67 120.5 . . ?
C66 C67 H67 120.5 . . ?
C54 C53 C52 118.4(7) . . ?
C54 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C58 C59 C60 117.6(8) . . ?
C58 C59 C62 119.2(8) . . ?
C60 C59 C62 123.2(8) . . ?
N4 C41 C42 125.0(8) . . ?
N4 C41 H41 117.5 . . ?
C42 C41 H41 117.5 . . ?
N8 C54 C53 123.6(8) . . ?
N8 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
N9 C63 C63 119.3(10) . 2_456 ?
N9 C63 S6 132.0(6) . . ?
C63 C63 S6 108.7(8) 2_456 . ?
C66 C65 C64 118.3(8) . . ?
C66 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
C41 C42 C38 118.4(8) . . ?
C41 C42 H42 120.8 . . ?
C38 C42 H42 120.8 . . ?
C38 C39 C40 118.9(8) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
N11 C61 C60 123.7(9) . . ?
N11 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
C59 C58 C57 118.4(9) . . ?
C59 C58 H58 120.8 . . ?
C57 C58 H58 120.8 . . ?
N4 C40 C39 123.3(9) . . ?
N4 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
N11 C57 C58 124.6(9) . . ?
N11 C57 H57 117.7 . . ?
C58 C57 H57 117.7 . . ?
C61 C60 C59 119.2(9) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.056(5) . ?
Zn1 N5 2.057(6) . ?
Zn1 O8 2.061(8) 1_564 ?
Zn1 O6 2.072(8) 1_554 ?
Zn1 O4 2.087(5) 1_554 ?
Zn1 Zn2 2.950(3) 1_554 ?
Zn2 N1 2.049(6) . ?
Zn2 O3 2.055(5) . ?
Zn2 O5 2.061(8) . ?
Zn2 O7 2.072(8) 1_565 ?
Zn2 O2 2.075(5) 1_556 ?
Zn2 Zn1 2.950(3) 1_556 ?
S4 C50 1.739(7) . ?
S4 C51 1.769(8) . ?
S2 C36 1.745(8) . ?
S2 C34 1.758(7) . ?
S3 C49 1.747(8) . ?
S3 C48 1.769(7) . ?
S1 C35 1.741(8) . ?
S1 C37 1.774(8) . ?
S5 C70 1.743(8) . ?
S5 C69 1.778(8) 2_757 ?
S6 C63 1.730(9) . ?
S6 C62 1.764(8) 2_456 ?
O1 C28 1.237(8) . ?
O7 C12 1.289(9) . ?
O7 Zn2 2.072(8) 1_545 ?
O2 C28 1.278(8) . ?
O2 Zn2 2.075(5) 1_554 ?
O4 C15 1.267(8) . ?
O4 Zn1 2.087(5) 1_556 ?
O6 C1 1.265(9) . ?
O6 Zn1 2.072(8) 1_556 ?
O5 C1 1.265(9) . ?
O3 C15 1.247(8) . ?
O8 C12 1.263(9) . ?
O8 Zn1 2.061(8) 1_546 ?
N5 C43 1.354(9) . ?
N5 C47 1.356(9) . ?
N1 C33 1.350(9) . ?
N1 C29 1.354(9) . ?
N6 C48 1.331(9) . ?
N6 C50 1.371(9) . ?
N3 C37 1.323(10) . ?
N3 C36 1.357(10) . ?
N2 C34 1.331(9) . ?
N2 C35 1.367(9) . ?
N7 C51 1.319(10) . ?
N7 C49 1.373(10) . ?
N9 C62 1.357(11) . ?
N9 C63 1.361(11) . ?
C28 C25 1.513(9) . ?
N10 C69 1.331(10) . ?
N10 C70 1.372(11) . ?
C15 C16 1.520(9) . ?
C25 C24 1.407(10) . ?
C25 C26 1.422(9) . ?
C47 C46 1.388(10) . ?
C47 H47 0.9500 . ?
C33 C32 1.400(10) . ?
C33 H33 0.9500 . ?
C1 C2 1.524(10) . ?
C16 C17 1.410(9) . ?
C16 C21 1.410(10) . ?
C17 C18 1.397(9) . ?
C17 H17 0.9500 . ?
C46 C45 1.410(10) . ?
C46 H46 0.9500 . ?
C5 C4 1.403(10) . ?
C5 C6 1.416(10) . ?
C5 C8 1.512(11) . ?
C12 C11 1.506(11) . ?
C35 C36 1.392(10) . ?
C13 C14 1.407(11) . ?
C13 C11 1.411(10) . ?
C13 H13 0.9500 . ?
C19 C18 1.406(10) . ?
C19 C20 1.411(10) . ?
C19 C22 1.496(9) . ?
C11 C10 1.405(10) . ?
C22 C23 1.411(10) . ?
C22 C27 1.422(10) . ?
C26 C27 1.398(9) . ?
C26 H26 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.392(9) . ?
C20 H20 0.9500 . ?
C10 C9 1.399(11) . ?
C10 H10 0.9500 . ?
N12 C64 1.335(11) . ?
N12 C68 1.360(11) . ?
N11 C61 1.338(13) . ?
N11 C57 1.342(12) . ?
N8 C55 1.348(11) . ?
N8 C54 1.358(11) . ?
C29 C30 1.378(10) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C2 C3 1.388(10) . ?
C2 C7 1.412(10) . ?
C31 C32 1.402(10) . ?
C31 C30 1.407(10) . ?
C31 C34 1.479(10) . ?
C52 C56 1.401(10) . ?
C52 C53 1.411(11) . ?
C52 C51 1.493(10) . ?
C3 C4 1.398(11) . ?
C3 H3 0.9500 . ?
C70 C70 1.385(15) 2_757 ?
C21 H21 0.9500 . ?
C48 C45 1.481(10) . ?
C45 C44 1.409(10) . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C50 C49 1.394(10) . ?
C43 C44 1.403(10) . ?
C43 H43 0.9500 . ?
C69 C66 1.467(11) . ?
C69 S5 1.778(8) 2_757 ?
C24 H24 0.9500 . ?
C37 C38 1.470(10) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
C4 H4 0.9500 . ?
C44 H44 0.9500 . ?
C6 C7 1.418(11) . ?
C6 H6 0.9500 . ?
C9 C8 1.412(10) . ?
C9 H9 0.9500 . ?
N4 C41 1.348(12) . ?
N4 C40 1.352(13) . ?
C38 C39 1.409(11) . ?
C38 C42 1.411(11) . ?
C8 C14 1.417(10) . ?
C7 H7 0.9500 . ?
C55 C56 1.404(11) . ?
C55 H55 0.9500 . ?
C14 H14 0.9500 . ?
C56 H56 0.9500 . ?
C66 C65 1.397(11) . ?
C66 C67 1.413(12) . ?
C68 C67 1.382(11) . ?
C68 H68 0.9500 . ?
C62 C59 1.455(12) . ?
C62 S6 1.764(8) 2_456 ?
C64 C65 1.410(11) . ?
C64 H64 0.9500 . ?
C67 H67 0.9500 . ?
C53 C54 1.407(11) . ?
C53 H53 0.9500 . ?
C59 C58 1.398(12) . ?
C59 C60 1.404(12) . ?
C41 C42 1.387(12) . ?
C41 H41 0.9500 . ?
C54 H54 0.9500 . ?
C63 C63 1.407(16) 2_456 ?
C65 H65 0.9500 . ?
C42 H42 0.9500 . ?
C39 C40 1.411(13) . ?
C39 H39 0.9500 . ?
C61 C60 1.398(13) . ?
C61 H61 0.9500 . ?
C58 C57 1.399(13) . ?
C58 H58 0.9500 . ?
C40 H40 0.9500 . ?
C57 H57 0.9500 . ?
C60 H60 0.9500 . ?
