#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/67/2226726.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226726
loop_
_publ_author_name
'Hökelek, Tuncer'
'Ermiş, Emel'
'Tercan, Barış'
'Çimen, Efdal'
'Necefoğlu, Hacali'
_publ_section_title
;
 Bis(μ-4-methylbenzoato-κ²O:O')bis[aqua(4-methylbenzoato-κ²O,O')zinc(II)]--bis(μ-4-methylbenzoato-κ²O:O')bis[(4-methylbenzoato-κO)(nicotinamide-κN)zinc(II)]--water
 (1/1/2)
;
_journal_coeditor_code           XU2762
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m841
_journal_page_last               m842
_journal_paper_doi               10.1107/S1600536810022476
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Zn2 (C8 H7 O2)4 (H2 O1)2], [Zn2 (C8 H7 O2)4 (C6 H6 N2 O)2], 2H2 O'
_chemical_formula_moiety
'C44 H40 N4 O10 Zn2, C32 H32 O10 Zn2, 2(H2 O)'
_chemical_formula_sum            'C76 H76 N4 O22 Zn4'
_chemical_formula_weight         1658.97
_chemical_name_systematic
;
Bis(μ-4-methylbenzoato-κ²O:O')bis[aqua(4-methylbenzoato-
κ²O,O')zinc(II)]--bis(μ-4-methylbenzoato-
κ²O:O')bis[(4-methylbenzoato-κO)(nicotinamide-
κN)zinc(II)]--water (1/1/2)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.7038(3)
_cell_length_b                   12.2884(2)
_cell_length_c                   15.4477(3)
_cell_measurement_reflns_used    7336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.46
_cell_volume                     3697.21(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Bruker Kappa APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35979
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.8625
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.523
_refine_ls_abs_structure_details 'Flack (1983), 7229 Friedel pairs'
_refine_ls_abs_structure_Flack   0.382(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         16444
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                14033
_reflns_number_total             16444
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu2762.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2226726
_cod_database_fobs_code          2226726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.28355(2) 0.10592(3) 0.15711(2) 0.01471(9) Uani d . 1 . .
Zn Zn2 0.20670(2) 0.07066(3) 0.32791(2) 0.01696(10) Uani d . 1 . .
Zn Zn3 0.69302(2) 0.99800(3) 0.33479(2) 0.01354(10) Uani d . 1 . .
Zn Zn4 0.79811(2) 1.00907(3) 0.16901(2) 0.01335(10) Uani d . 1 . .
N N1 0.63153(16) 1.0446(2) 0.42375(17) 0.0155(7) Uani d . 1 . .
N N2 0.41642(17) 0.9780(2) 0.39318(18) 0.0175(7) Uani d . 1 . .
H H2A 0.3733 0.9576 0.3894 0.021 Uiso calc R 1 . .
H H2B 0.4376 0.9734 0.3471 0.021 Uiso calc R 1 . .
N N3 0.85772(15) 1.0568(2) 0.07915(17) 0.0137(6) Uani d . 1 . .
N N4 1.07081(17) 0.9790(2) 0.0974(2) 0.0201(7) Uani d . 1 . .
H H4A 1.1138 0.9580 0.1001 0.024 Uiso calc R 1 . .
H H4B 1.0497 0.9714 0.1433 0.024 Uiso calc R 1 . .
O O1 0.34255(14) 0.18920(19) 0.24754(14) 0.0201(6) Uani d . 1 . .
O O2 0.28988(14) 0.1544(2) 0.36336(15) 0.0205(6) Uani d . 1 . .
O O3 0.19960(13) 0.1879(2) 0.12372(14) 0.0200(6) Uani d . 1 . .
O O4 0.14732(14) 0.1571(2) 0.23982(15) 0.0220(6) Uani d . 1 . .
O O5 0.26286(15) -0.0934(2) 0.39755(15) 0.0205(6) Uani d . 1 . .
O O6 0.17315(14) -0.0784(2) 0.29432(16) 0.0205(6) Uani d . 1 . .
O O7 0.22349(14) -0.0618(2) 0.09298(15) 0.0192(6) Uani d . 1 . .
O O8 0.30657(14) -0.0412(2) 0.20415(15) 0.0215(6) Uani d . 1 . .
O O9 0.32937(13) 0.1279(2) 0.05389(14) 0.0175(6) Uani d . 1 . .
H H91 0.3002 0.1244 -0.0029 0.021 Uiso d R 1 . .
H H92 0.3650 0.0733 0.0528 0.021 Uiso d R 1 . .
O O10 0.16159(13) 0.1037(2) 0.43203(15) 0.0194(6) Uani d . 1 . .
H H101 0.1272 0.0502 0.4417 0.023 Uiso d R 1 . .
H H102 0.1988 0.0972 0.4810 0.023 Uiso d R 1 . .
O O11 0.64993(14) 1.0712(2) 0.23049(15) 0.0195(6) Uani d . 1 . .
O O12 0.71470(14) 1.09187(19) 0.12404(15) 0.0173(6) Uani d . 1 . .
O O13 0.77572(14) 1.08106(18) 0.38194(15) 0.0162(6) Uani d . 1 . .
O O14 0.84098(14) 1.0780(2) 0.27519(14) 0.0182(6) Uani d . 1 . .
O O15 0.60792(14) 0.8331(2) 0.27054(15) 0.0204(6) Uani d . 1 . .
O O16 0.71267(14) 0.84434(19) 0.34807(15) 0.0170(6) Uani d . 1 . .
O O17 0.77405(14) 0.85598(18) 0.15918(15) 0.0160(6) Uani d . 1 . .
O O18 0.87894(14) 0.8431(2) 0.23425(16) 0.0205(6) Uani d . 1 . .
O O19 0.42153(14) 1.0236(2) 0.53595(15) 0.0186(6) Uani d . 1 . .
O O20 1.06431(14) 1.0350(2) -0.04234(16) 0.0233(6) Uani d . 1 . .
O O21 0.47309(16) 0.9262(3) 0.23420(17) 0.0376(9) Uani d . 1 . .
H H211 0.5212 0.9078 0.2363 0.045 Uiso d R 1 . .
H H212 0.4546 0.9419 0.1818 0.045 Uiso d R 1 . .
O O22 1.01450(19) 0.9193(3) 0.2565(2) 0.0570(12) Uani d . 1 . .
H H221 1.0405 0.9309 0.3143 0.068 Uiso d R 1 . .
H H222 0.9737 0.8782 0.2648 0.068 Uiso d R 1 . .
C C1 0.3372(2) 0.1966(3) 0.3273(2) 0.0161(8) Uani d . 1 . .
C C2 0.39105(19) 0.2606(3) 0.3843(2) 0.0151(8) Uani d . 1 . .
C C3 0.3864(2) 0.2793(3) 0.4718(2) 0.0207(9) Uani d . 1 . .
H H3 0.3485 0.2516 0.4963 0.025 Uiso calc R 1 . .
C C4 0.4373(2) 0.3387(3) 0.5235(2) 0.0264(9) Uani d . 1 . .
H H4 0.4338 0.3515 0.5833 0.032 Uiso calc R 1 . .
C C5 0.4930(2) 0.3792(3) 0.4892(2) 0.0277(10) Uani d . 1 . .
C C6 0.4968(2) 0.3615(3) 0.4017(2) 0.0284(9) Uani d . 1 . .
H H6 0.5345 0.3897 0.3771 0.034 Uiso calc R 1 . .
C C7 0.4462(2) 0.3030(3) 0.3495(2) 0.0242(9) Uani d . 1 . .
H H7 0.4494 0.2919 0.2894 0.029 Uiso calc R 1 . .
C C8 0.5502(2) 0.4410(4) 0.5459(3) 0.0426(12) Uani d . 1 . .
H H8A 0.5738 0.4881 0.5088 0.064 Uiso calc R 1 . .
H H8B 0.5830 0.3891 0.5769 0.064 Uiso calc R 1 . .
H H8C 0.5306 0.4856 0.5886 0.064 Uiso calc R 1 . .
C C9 0.1499(2) 0.1971(3) 0.1652(2) 0.0145(8) Uani d . 1 . .
C C10 0.0896(2) 0.2605(3) 0.1232(2) 0.0159(8) Uani d . 1 . .
C C11 0.03233(19) 0.2751(3) 0.1654(2) 0.0205(8) Uani d . 1 . .
H H11 0.0323 0.2449 0.2220 0.025 Uiso calc R 1 . .
C C12 -0.0243(2) 0.3327(3) 0.1262(2) 0.0246(9) Uani d . 1 . .
H H12 -0.0624 0.3419 0.1565 0.029 Uiso calc R 1 . .
C C13 -0.02635(19) 0.3774(3) 0.0431(2) 0.0206(8) Uani d . 1 . .
C C14 0.0302(2) 0.3623(3) 0.0009(2) 0.0261(9) Uani d . 1 . .
H H14 0.0297 0.3917 -0.0561 0.031 Uiso calc R 1 . .
C C15 0.08771(19) 0.3052(3) 0.0402(2) 0.0190(8) Uani d . 1 . .
H H15 0.1260 0.2967 0.0101 0.023 Uiso calc R 1 . .
C C16 -0.0885(2) 0.4377(3) -0.0005(3) 0.0328(10) Uani d . 1 . .
H H16A -0.1135 0.4681 0.0442 0.049 Uiso calc R 1 . .
H H16B -0.1185 0.3876 -0.0380 0.049 Uiso calc R 1 . .
H H16C -0.0741 0.4969 -0.0362 0.049 Uiso calc R 1 . .
C C17 0.2132(2) -0.1365(3) 0.3483(2) 0.0162(8) Uani d . 1 . .
C C18 0.1993(2) -0.2550(3) 0.3528(2) 0.0188(8) Uani d . 1 . .
C C19 0.1421(2) -0.3021(3) 0.3038(2) 0.0252(9) Uani d . 1 . .
H H19 0.1100 -0.2575 0.2678 0.030 Uiso calc R 1 . .
C C20 0.1312(2) -0.4126(3) 0.3065(2) 0.0355(11) Uani d . 1 . .
H H20 0.0916 -0.4429 0.2724 0.043 Uiso calc R 1 . .
C C21 0.1768(2) -0.4807(3) 0.3578(2) 0.0327(10) Uani d . 1 . .
C C22 0.2338(2) -0.4338(3) 0.4076(3) 0.0302(10) Uani d . 1 . .
H H22 0.2656 -0.4785 0.4440 0.036 Uiso calc R 1 . .
C C23 0.2451(2) -0.3228(3) 0.4050(2) 0.0250(9) Uani d . 1 . .
H H23 0.2847 -0.2924 0.4393 0.030 Uiso calc R 1 . .
C C24 0.1652(3) -0.6017(3) 0.3607(3) 0.0542(14) Uani d . 1 . .
H H24A 0.2076 -0.6399 0.3529 0.081 Uiso calc R 1 . .
H H24B 0.1284 -0.6225 0.3137 0.081 Uiso calc R 1 . .
H H24C 0.1523 -0.6216 0.4174 0.081 Uiso calc R 1 . .
C C25 0.2687(2) -0.1023(3) 0.1512(2) 0.0170(9) Uani d . 1 . .
C C26 0.2772(2) -0.2220(3) 0.1571(2) 0.0174(8) Uani d . 1 . .
C C27 0.2314(2) -0.2910(3) 0.1080(2) 0.0236(9) Uani d . 1 . .
H H27 0.1943 -0.2613 0.0686 0.028 Uiso calc R 1 . .
C C28 0.2385(2) -0.4027(3) 0.1151(3) 0.0275(10) Uani d . 1 . .
H H28 0.2058 -0.4485 0.0812 0.033 Uiso calc R 1 . .
C C29 0.2919(2) -0.4482(3) 0.1703(3) 0.0307(10) Uani d . 1 . .
C C30 0.3389(2) -0.3788(3) 0.2193(2) 0.0323(11) Uani d . 1 . .
H H30 0.3765 -0.4089 0.2575 0.039 Uiso calc R 1 . .
C C31 0.3318(2) -0.2670(3) 0.2132(2) 0.0263(10) Uani d . 1 . .
H H31 0.3642 -0.2210 0.2474 0.032 Uiso calc R 1 . .
C C32 0.2998(3) -0.5691(3) 0.1791(3) 0.0514(13) Uani d . 1 . .
H H32A 0.3443 -0.5909 0.1638 0.077 Uiso calc R 1 . .
H H32B 0.2629 -0.6050 0.1396 0.077 Uiso calc R 1 . .
H H32C 0.2973 -0.5905 0.2396 0.077 Uiso calc R 1 . .
C C33 0.66019(19) 1.1070(3) 0.1573(2) 0.0124(7) Uani d . 1 . .
C C34 0.60372(19) 1.1704(3) 0.1063(2) 0.0140(7) Uani d . 1 . .
C C35 0.54184(19) 1.1833(3) 0.1390(2) 0.0162(8) Uani d . 1 . .
H H35 0.5368 1.1533 0.1944 0.019 Uiso calc R 1 . .
C C36 0.4880(2) 1.2394(3) 0.0912(2) 0.0207(8) Uani d . 1 . .
H H36 0.4466 1.2489 0.1147 0.025 Uiso calc R 1 . .
C C37 0.4934(2) 1.2820(3) 0.0092(2) 0.0202(8) Uani d . 1 . .
C C38 0.5552(2) 1.2687(3) -0.0227(2) 0.0233(9) Uani d . 1 . .
H H38 0.5602 1.2974 -0.0785 0.028 Uiso calc R 1 . .
C C39 0.6092(2) 1.2145(3) 0.0256(2) 0.0178(8) Uani d . 1 . .
H H39 0.6511 1.2072 0.0028 0.021 Uiso calc R 1 . .
C C40 0.4339(2) 1.3391(4) -0.0450(3) 0.0319(10) Uani d . 1 . .
H H40A 0.4512 1.3983 -0.0781 0.048 Uiso calc R 1 . .
H H40B 0.4034 1.3690 -0.0064 0.048 Uiso calc R 1 . .
H H40C 0.4084 1.2872 -0.0858 0.048 Uiso calc R 1 . .
C C41 0.82912(19) 1.1045(3) 0.3500(2) 0.0136(7) Uani d . 1 . .
C C42 0.88448(19) 1.1675(3) 0.4058(2) 0.0130(7) Uani d . 1 . .
C C43 0.87193(19) 1.2131(3) 0.4849(2) 0.0161(8) Uani d . 1 . .
H H43 0.8283 1.2054 0.5034 0.019 Uiso calc R 1 . .
C C44 0.9243(2) 1.2698(3) 0.5357(2) 0.0208(8) Uani d . 1 . .
H H44 0.9157 1.3021 0.5888 0.025 Uiso calc R 1 . .
C C45 0.9888(2) 1.2809(3) 0.5114(2) 0.0212(9) Uani d . 1 . .
C C46 1.0001(2) 1.2349(3) 0.4332(2) 0.0215(8) Uani d . 1 . .
H H46 1.0440 1.2418 0.4153 0.026 Uiso calc R 1 . .
C C47 0.94859(19) 1.1793(3) 0.3805(2) 0.0173(8) Uani d . 1 . .
H H47 0.9572 1.1489 0.3267 0.021 Uiso calc R 1 . .
C C48 1.0455(2) 1.3396(3) 0.5700(2) 0.0323(10) Uani d . 1 . .
H H48A 1.0740 1.3795 0.5339 0.048 Uiso calc R 1 . .
H H48B 1.0739 1.2867 0.6065 0.048 Uiso calc R 1 . .
H H48C 1.0254 1.3910 0.6075 0.048 Uiso calc R 1 . .
C C49 0.6605(2) 0.7893(3) 0.3108(2) 0.0151(8) Uani d . 1 . .
C C50 0.6655(2) 0.6689(3) 0.3203(2) 0.0176(8) Uani d . 1 . .
C C51 0.6159(2) 0.6022(3) 0.2732(2) 0.0171(8) Uani d . 1 . .
H H51 0.5788 0.6337 0.2349 0.021 Uiso calc R 1 . .
C C52 0.6203(2) 0.4904(3) 0.2821(2) 0.0229(9) Uani d . 1 . .
H H52 0.5870 0.4459 0.2479 0.027 Uiso calc R 1 . .
C C53 0.6722(2) 0.4418(3) 0.3395(2) 0.0246(9) Uani d . 1 . .
C C54 0.7219(2) 0.5089(3) 0.3868(2) 0.0241(9) Uani d . 1 . .
H H54 0.7582 0.4776 0.4264 0.029 Uiso calc R 1 . .
C C55 0.7185(2) 0.6202(3) 0.3764(2) 0.0202(8) Uani d . 1 . .
H H55 0.7532 0.6645 0.4082 0.024 Uiso calc R 1 . .
C C56 0.6738(2) 0.3198(3) 0.3533(3) 0.0362(11) Uani d . 1 . .
H H56A 0.7216 0.2948 0.3643 0.054 Uiso calc R 1 . .
H H56B 0.6498 0.2837 0.3009 0.054 Uiso calc R 1 . .
H H56C 0.6512 0.3017 0.4038 0.054 Uiso calc R 1 . .
C C57 0.8255(2) 0.8002(3) 0.1982(2) 0.0139(8) Uani d . 1 . .
C C58 0.81646(19) 0.6797(3) 0.1965(2) 0.0146(8) Uani d . 1 . .
C C59 0.76113(19) 0.6313(3) 0.1440(2) 0.0191(8) Uani d . 1 . .
H H59 0.7280 0.6756 0.1094 0.023 Uiso calc R 1 . .
C C60 0.7538(2) 0.5190(3) 0.1416(3) 0.0241(9) Uani d . 1 . .
H H60 0.7158 0.4870 0.1052 0.029 Uiso calc R 1 . .
C C61 0.8017(2) 0.4529(3) 0.1921(2) 0.0245(9) Uani d . 1 . .
C C62 0.8570(2) 0.5018(3) 0.2451(2) 0.0231(9) Uani d . 1 . .
H H62 0.8897 0.4579 0.2808 0.028 Uiso calc R 1 . .
C C63 0.86452(19) 0.6136(3) 0.2460(2) 0.0188(8) Uani d . 1 . .
H H63 0.9032 0.6456 0.2810 0.023 Uiso calc R 1 . .
C C64 0.7929(3) 0.3304(3) 0.1886(3) 0.0432(12) Uani d . 1 . .
H H64A 0.8312 0.2960 0.2266 0.065 Uiso calc R 1 . .
H H64B 0.7921 0.3052 0.1283 0.065 Uiso calc R 1 . .
H H64C 0.7496 0.3108 0.2087 0.065 Uiso calc R 1 . .
C C65 0.5648(2) 1.0193(3) 0.4140(2) 0.0149(8) Uani d . 1 . .
H H65 0.5454 0.9784 0.3641 0.018 Uiso calc R 1 . .
C C66 0.52289(19) 1.0508(3) 0.4743(2) 0.0126(7) Uani d . 1 . .
C C67 0.5516(2) 1.1111(3) 0.5462(2) 0.0160(8) Uani d . 1 . .
H H67 0.5239 1.1348 0.5878 0.019 Uiso calc R 1 . .
C C68 0.6204(2) 1.1368(3) 0.5574(2) 0.0197(8) Uani d . 1 . .
H H68 0.6410 1.1775 0.6068 0.024 Uiso calc R 1 . .
C C69 0.6588(2) 1.1020(3) 0.4948(2) 0.0161(8) Uani d . 1 . .
H H69 0.7064 1.1191 0.5023 0.019 Uiso calc R 1 . .
C C70 0.4496(2) 1.0156(3) 0.4684(2) 0.0148(8) Uani d . 1 . .
C C71 0.9239(2) 1.0286(3) 0.0847(2) 0.0161(8) Uani d . 1 . .
H H71 0.9439 0.9865 0.1335 0.019 Uiso calc R 1 . .
C C72 0.96465(19) 1.0578(3) 0.0227(2) 0.0163(8) Uani d . 1 . .
C C73 0.9348(2) 1.1208(3) -0.0482(2) 0.0200(9) Uani d . 1 . .
H H73 0.9611 1.1436 -0.0917 0.024 Uiso calc R 1 . .
C C74 0.8664(2) 1.1497(3) -0.0544(2) 0.0183(8) Uani d . 1 . .
H H74 0.8450 1.1917 -0.1025 0.022 Uiso calc R 1 . .
C C75 0.8297(2) 1.1165(3) 0.0103(2) 0.0160(8) Uani d . 1 . .
H H75 0.7828 1.1368 0.0058 0.019 Uiso calc R 1 . .
C C76 1.0381(2) 1.0218(3) 0.0246(2) 0.0177(8) 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'
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'
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
_geom_angle_publ_flag
O3 Zn1 O1 . . 107.92(10) ?
O3 Zn1 O9 . . 101.01(10) ?
O1 Zn1 O9 . . 102.14(10) ?
O3 Zn1 O8 . . 135.45(11) ?
O1 Zn1 O8 . . 97.87(10) ?
O9 Zn1 O8 . . 108.41(10) ?
O3 Zn1 C25 . . 114.78(12) ?
O1 Zn1 C25 . . 126.49(11) ?
O9 Zn1 C25 . . 99.84(10) ?
O8 Zn1 C25 . . 28.64(11) ?
O2 Zn2 O4 . . 107.30(10) ?
O2 Zn2 O6 . . 142.57(11) ?
O4 Zn2 O6 . . 100.23(11) ?
O2 Zn2 O10 . . 97.18(10) ?
O4 Zn2 O10 . . 99.04(10) ?
O6 Zn2 O10 . . 103.10(10) ?
O2 Zn2 O5 . . 90.36(10) ?
O4 Zn2 O5 . . 157.49(9) ?
O6 Zn2 O5 . . 58.03(9) ?
O10 Zn2 O5 . . 92.28(9) ?
O2 Zn2 C17 . . 117.82(12) ?
O4 Zn2 C17 . . 129.36(11) ?
O6 Zn2 C17 . . 29.17(11) ?
O10 Zn2 C17 . . 97.06(10) ?
O5 Zn2 C17 . . 28.95(10) ?
O11 Zn3 O16 . . 126.93(10) ?
O11 Zn3 O13 . . 107.64(10) ?
O16 Zn3 O13 . . 109.04(11) ?
O11 Zn3 N1 . . 101.55(11) ?
O16 Zn3 N1 . . 109.37(11) ?
O13 Zn3 N1 . . 98.49(11) ?
O14 Zn4 O17 . . 124.32(10) ?
O14 Zn4 O12 . . 107.99(10) ?
O17 Zn4 O12 . . 107.01(11) ?
O14 Zn4 N3 . . 103.33(11) ?
O17 Zn4 N3 . . 112.65(11) ?
O12 Zn4 N3 . . 98.50(11) ?
C65 N1 C69 . . 118.6(3) ?
C65 N1 Zn3 . . 122.1(2) ?
C69 N1 Zn3 . . 119.3(3) ?
C70 N2 H2A . . 120.0 ?
C70 N2 H2B . . 120.0 ?
H2A N2 H2B . . 120.0 ?
C71 N3 C75 . . 118.2(3) ?
C71 N3 Zn4 . . 122.6(2) ?
C75 N3 Zn4 . . 119.2(2) ?
C76 N4 H4A . . 120.0 ?
C76 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C1 O1 Zn1 . . 127.3(2) ?
C1 O2 Zn2 . . 137.6(2) ?
C9 O3 Zn1 . . 127.7(2) ?
C9 O4 Zn2 . . 137.8(3) ?
C17 O5 Zn2 . . 79.8(2) ?
C17 O6 Zn2 . . 101.3(2) ?
C25 O8 Zn1 . . 103.0(2) ?
Zn1 O9 H91 . . 116.3 ?
Zn1 O9 H92 . . 109.9 ?
H91 O9 H92 . . 106.5 ?
Zn2 O10 H101 . . 113.1 ?
Zn2 O10 H102 . . 103.6 ?
H101 O10 H102 . . 106.5 ?
C33 O11 Zn3 . . 143.6(3) ?
C33 O12 Zn4 . . 130.1(2) ?
C41 O13 Zn3 . . 131.9(2) ?
C41 O14 Zn4 . . 141.2(3) ?
C49 O16 Zn3 . . 109.4(2) ?
C57 O17 Zn4 . . 108.2(2) ?
H211 O21 H212 . . 110.9 ?
H221 O22 H222 . . 106.5 ?
O1 C1 O2 . . 125.4(3) ?
O1 C1 C2 . . 117.3(3) ?
O2 C1 C2 . . 117.3(3) ?
C7 C2 C3 . . 119.1(3) ?
C7 C2 C1 . . 119.8(3) ?
C3 C2 C1 . . 121.0(3) ?
C2 C3 C4 . . 119.9(4) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.9(3) ?
C5 C4 H4 . . 119.5 ?
C3 C4 H4 . . 119.5 ?
C4 C5 C6 . . 118.8(3) ?
C4 C5 C8 . . 121.4(3) ?
C6 C5 C8 . . 119.7(4) ?
C5 C6 C7 . . 120.7(4) ?
C5 C6 H6 . . 119.6 ?
C7 C6 H6 . . 119.6 ?
C6 C7 C2 . . 120.5(3) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
C5 C8 H8A . . 109.5 ?
C5 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C5 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 O4 . . 125.1(3) ?
O3 C9 C10 . . 117.3(3) ?
O4 C9 C10 . . 117.7(3) ?
C15 C10 C11 . . 117.9(3) ?
C15 C10 C9 . . 121.3(3) ?
C11 C10 C9 . . 120.8(3) ?
C12 C11 C10 . . 121.1(3) ?
C12 C11 H11 . . 119.4 ?
C10 C11 H11 . . 119.4 ?
C11 C12 C13 . . 121.1(3) ?
C11 C12 H12 . . 119.5 ?
C13 C12 H12 . . 119.5 ?
C14 C13 C12 . . 117.9(3) ?
C14 C13 C16 . . 120.9(3) ?
C12 C13 C16 . . 121.2(3) ?
C13 C14 C15 . . 121.4(3) ?
C13 C14 H14 . . 119.3 ?
C15 C14 H14 . . 119.3 ?
C10 C15 C14 . . 120.6(3) ?
C10 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O5 C17 O6 . . 120.4(3) ?
O5 C17 C18 . . 120.9(3) ?
O6 C17 C18 . . 118.6(3) ?
O5 C17 Zn2 . . 71.2(2) ?
O6 C17 Zn2 . . 49.49(17) ?
C18 C17 Zn2 . . 166.5(3) ?
C19 C18 C23 . . 118.0(3) ?
C19 C18 C17 . . 121.6(4) ?
C23 C18 C17 . . 120.4(4) ?
C20 C19 C18 . . 120.9(4) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C19 C20 C21 . . 121.5(4) ?
C19 C20 H20 . . 119.3 ?
C21 C20 H20 . . 119.3 ?
C20 C21 C22 . . 117.9(4) ?
C20 C21 C24 . . 121.7(4) ?
C22 C21 C24 . . 120.4(4) ?
C23 C22 C21 . . 120.9(4) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C18 . . 120.8(4) ?
C22 C23 H23 . . 119.6 ?
C18 C23 H23 . . 119.6 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O8 C25 O7 . . 120.5(3) ?
O8 C25 C26 . . 120.0(3) ?
O7 C25 C26 . . 119.6(4) ?
O8 C25 Zn1 . . 48.34(17) ?
O7 C25 Zn1 . . 72.5(2) ?
C26 C25 Zn1 . . 166.7(3) ?
C27 C26 C31 . . 118.7(3) ?
C27 C26 C25 . . 121.2(4) ?
C31 C26 C25 . . 120.2(4) ?
C26 C27 C28 . . 121.1(4) ?
C26 C27 H27 . . 119.5 ?
C28 C27 H27 . . 119.5 ?
C29 C28 C27 . . 120.9(4) ?
C29 C28 H28 . . 119.5 ?
C27 C28 H28 . . 119.5 ?
C28 C29 C30 . . 118.2(4) ?
C28 C29 C32 . . 121.4(4) ?
C30 C29 C32 . . 120.4(4) ?
C31 C30 C29 . . 121.2(4) ?
C31 C30 H30 . . 119.4 ?
C29 C30 H30 . . 119.4 ?
C30 C31 C26 . . 119.9(4) ?
C30 C31 H31 . . 120.1 ?
C26 C31 H31 . . 120.1 ?
C29 C32 H32A . . 109.5 ?
C29 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C29 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
O11 C33 O12 . . 124.9(3) ?
O11 C33 C34 . . 116.8(3) ?
O12 C33 C34 . . 118.3(3) ?
C39 C34 C35 . . 118.4(3) ?
C39 C34 C33 . . 122.1(3) ?
C35 C34 C33 . . 119.5(3) ?
C36 C35 C34 . . 120.2(3) ?
C36 C35 H35 . . 119.9 ?
C34 C35 H35 . . 119.9 ?
C35 C36 C37 . . 121.2(4) ?
C35 C36 H36 . . 119.4 ?
C37 C36 H36 . . 119.4 ?
C36 C37 C38 . . 118.0(3) ?
C36 C37 C40 . . 121.5(4) ?
C38 C37 C40 . . 120.5(3) ?
C39 C38 C37 . . 120.8(3) ?
C39 C38 H38 . . 119.6 ?
C37 C38 H38 . . 119.6 ?
C38 C39 C34 . . 121.4(4) ?
C38 C39 H39 . . 119.3 ?
C34 C39 H39 . . 119.3 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
O14 C41 O13 . . 125.7(3) ?
O14 C41 C42 . . 116.3(3) ?
O13 C41 C42 . . 118.1(3) ?
C47 C42 C43 . . 119.6(3) ?
C47 C42 C41 . . 120.4(3) ?
C43 C42 C41 . . 120.0(3) ?
C44 C43 C42 . . 118.7(3) ?
C44 C43 H43 . . 120.6 ?
C42 C43 H43 . . 120.6 ?
C45 C44 C43 . . 122.1(3) ?
C45 C44 H44 . . 119.0 ?
C43 C44 H44 . . 119.0 ?
C46 C45 C44 . . 118.2(3) ?
C46 C45 C48 . . 121.1(4) ?
C44 C45 C48 . . 120.7(3) ?
C47 C46 C45 . . 121.0(4) ?
C47 C46 H46 . . 119.5 ?
C45 C46 H46 . . 119.5 ?
C46 C47 C42 . . 120.4(3) ?
C46 C47 H47 . . 119.8 ?
C42 C47 H47 . . 119.8 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
O15 C49 O16 . . 122.8(3) ?
O15 C49 C50 . . 121.0(3) ?
O16 C49 C50 . . 116.2(3) ?
C55 C50 C51 . . 118.4(3) ?
C55 C50 C49 . . 121.5(3) ?
C51 C50 C49 . . 120.2(3) ?
C52 C51 C50 . . 120.3(4) ?
C52 C51 H51 . . 119.9 ?
C50 C51 H51 . . 119.9 ?
C51 C52 C53 . . 121.5(4) ?
C51 C52 H52 . . 119.3 ?
C53 C52 H52 . . 119.3 ?
C52 C53 C54 . . 118.1(3) ?
C52 C53 C56 . . 121.0(4) ?
C54 C53 C56 . . 120.8(4) ?
C55 C54 C53 . . 120.4(4) ?
C55 C54 H54 . . 119.8 ?
C53 C54 H54 . . 119.8 ?
C54 C55 C50 . . 121.3(4) ?
C54 C55 H55 . . 119.3 ?
C50 C55 H55 . . 119.3 ?
C53 C56 H56A . . 109.5 ?
C53 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C53 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
O18 C57 O17 . . 122.6(3) ?
O18 C57 C58 . . 121.6(3) ?
O17 C57 C58 . . 115.8(3) ?
C63 C58 C59 . . 118.7(3) ?
C63 C58 C57 . . 120.2(3) ?
C59 C58 C57 . . 121.1(3) ?
C60 C59 C58 . . 120.7(3) ?
C60 C59 H59 . . 119.6 ?
C58 C59 H59 . . 119.6 ?
C59 C60 C61 . . 120.4(4) ?
C59 C60 H60 . . 119.8 ?
C61 C60 H60 . . 119.8 ?
C60 C61 C62 . . 118.8(3) ?
C60 C61 C64 . . 119.7(4) ?
C62 C61 C64 . . 121.6(4) ?
C63 C62 C61 . . 120.4(4) ?
C63 C62 H62 . . 119.8 ?
C61 C62 H62 . . 119.8 ?
C62 C63 C58 . . 121.0(4) ?
C62 C63 H63 . . 119.5 ?
C58 C63 H63 . . 119.5 ?
C61 C64 H64A . . 109.5 ?
C61 C64 H64B . . 109.5 ?
H64A C64 H64B . . 109.5 ?
C61 C64 H64C . . 109.5 ?
H64A C64 H64C . . 109.5 ?
H64B C64 H64C . . 109.5 ?
N1 C65 C66 . . 122.2(3) ?
N1 C65 H65 . . 118.9 ?
C66 C65 H65 . . 118.9 ?
C67 C66 C65 . . 118.4(3) ?
C67 C66 C70 . . 118.5(3) ?
C65 C66 C70 . . 123.0(3) ?
C68 C67 C66 . . 119.9(3) ?
C68 C67 H67 . . 120.0 ?
C66 C67 H67 . . 120.0 ?
C67 C68 C69 . . 118.3(3) ?
C67 C68 H68 . . 120.8 ?
C69 C68 H68 . . 120.8 ?
N1 C69 C68 . . 122.6(4) ?
N1 C69 H69 . . 118.7 ?
C68 C69 H69 . . 118.7 ?
O19 C70 N2 . . 122.2(4) ?
O19 C70 C66 . . 118.0(3) ?
N2 C70 C66 . . 119.8(3) ?
N3 C71 C72 . . 123.3(3) ?
N3 C71 H71 . . 118.4 ?
C72 C71 H71 . . 118.4 ?
C71 C72 C73 . . 117.8(4) ?
C71 C72 C76 . . 124.3(3) ?
C73 C72 C76 . . 117.9(3) ?
C74 C73 C72 . . 119.1(3) ?
C74 C73 H73 . . 120.4 ?
C72 C73 H73 . . 120.4 ?
C75 C74 C73 . . 119.1(3) ?
C75 C74 H74 . . 120.4 ?
C73 C74 H74 . . 120.4 ?
N3 C75 C74 . . 122.5(3) ?
N3 C75 H75 . . 118.7 ?
C74 C75 H75 . . 118.7 ?
O20 C76 N4 . . 123.7(4) ?
O20 C76 C72 . . 117.8(3) ?
N4 C76 C72 . . 118.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.964(2) y
Zn1 O3 . 1.939(3) y
Zn1 O7 . 2.505(3) y
Zn1 O8 . 1.975(2) y
Zn1 O9 . 1.966(2) y
Zn2 O2 . 1.942(3) y
Zn2 O4 . 1.967(2) y
Zn2 O5 . 2.467(3) y
Zn2 O6 . 1.989(3) y
Zn2 O10 . 1.994(2) y
Zn3 O11 . 1.926(2) y
Zn3 O13 . 1.967(3) y
Zn3 O16 . 1.932(2) y
Zn3 N1 . 2.047(3) y
Zn4 O12 . 1.968(3) y
Zn4 O14 . 1.924(2) y
Zn4 O17 . 1.940(2) y
Zn4 N3 . 2.036(3) y
N1 C65 . 1.336(5) ?
N1 C69 . 1.347(4) ?
N2 C70 . 1.328(4) ?
N2 H2A . 0.8800 ?
N2 H2B . 0.8800 ?
N3 C71 . 1.339(5) ?
N3 C75 . 1.341(4) ?
N4 C76 . 1.318(5) ?
N4 H4A . 0.8800 ?
N4 H4B . 0.8800 ?
O1 C1 . 1.255(4) ?
O2 C1 . 1.267(4) ?
O3 C9 . 1.255(4) ?
O4 C9 . 1.261(4) ?
O5 C17 . 1.262(4) ?
O6 C17 . 1.275(4) ?
O7 C25 . 1.268(4) ?
O8 C25 . 1.267(5) ?
O9 H91 . 0.9738 ?
O9 H92 . 0.9734 ?
O10 H101 . 0.9719 ?
O10 H102 . 0.9734 ?
O11 C33 . 1.258(4) ?
O12 C33 . 1.272(4) ?
O13 C41 . 1.261(4) ?
O14 C41 . 1.256(4) ?
O15 C49 . 1.247(4) ?
O16 C49 . 1.290(4) ?
O17 C57 . 1.295(4) ?
O18 C57 . 1.233(4) ?
O19 C70 . 1.257(4) ?
O20 C76 . 1.235(4) ?
O21 H211 . 0.9712 ?
O21 H212 . 0.8577 ?
O22 H221 . 0.9708 ?
O22 H222 . 0.9737 ?
C1 C2 . 1.496(5) ?
C2 C7 . 1.386(5) ?
C2 C3 . 1.387(4) ?
C3 C4 . 1.391(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.381(5) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.383(5) ?
C5 C8 . 1.522(5) ?
C6 C7 . 1.383(5) ?
C6 H6 . 0.9500 ?
C7 H7 . 0.9500 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.485(5) ?
C10 C15 . 1.390(5) ?
C10 C11 . 1.398(5) ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.391(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.386(5) ?
C13 C16 . 1.501(5) ?
C14 C15 . 1.391(5) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 C18 . 1.486(5) ?
C18 C19 . 1.385(5) ?
C18 C23 . 1.392(5) ?
C19 C20 . 1.377(5) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.384(6) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.387(6) ?
C21 C24 . 1.507(5) ?
C22 C23 . 1.384(5) ?
C22 H22 . 0.9500 ?
C23 H23 . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 C26 . 1.482(5) ?
C26 C27 . 1.379(5) ?
C26 C31 . 1.390(5) ?
C27 C28 . 1.382(5) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.370(6) ?
C28 H28 . 0.9500 ?
C29 C30 . 1.394(6) ?
C29 C32 . 1.498(5) ?
C30 C31 . 1.383(5) ?
C30 H30 . 0.9500 ?
C31 H31 . 0.9500 ?
C32 H32A . 0.9800 ?
C32 H32B . 0.9800 ?
C32 H32C . 0.9800 ?
C33 C34 . 1.484(5) ?
C34 C39 . 1.378(4) ?
C34 C35 . 1.398(5) ?
C35 C36 . 1.382(5) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.389(5) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.391(5) ?
C37 C40 . 1.507(5) ?
C38 C39 . 1.375(5) ?
C38 H38 . 0.9500 ?
C39 H39 . 0.9500 ?
C40 H40A . 0.9800 ?
C40 H40B . 0.9800 ?
C40 H40C . 0.9800 ?
C41 C42 . 1.500(5) ?
C42 C47 . 1.385(5) ?
C42 C43 . 1.399(4) ?
C43 C44 . 1.386(5) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.385(5) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.383(5) ?
C45 C48 . 1.510(5) ?
C46 C47 . 1.382(5) ?
C46 H46 . 0.9500 ?
C47 H47 . 0.9500 ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 C50 . 1.489(5) ?
C50 C55 . 1.388(5) ?
C50 C51 . 1.393(5) ?
C51 C52 . 1.382(5) ?
C51 H51 . 0.9500 ?
C52 C53 . 1.384(5) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.399(5) ?
C53 C56 . 1.514(5) ?
C54 C55 . 1.377(5) ?
C54 H54 . 0.9500 ?
C55 H55 . 0.9500 ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
C57 C58 . 1.490(5) ?
C58 C63 . 1.387(5) ?
C58 C59 . 1.390(5) ?
C59 C60 . 1.388(5) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.391(5) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.396(6) ?
C61 C64 . 1.516(5) ?
C62 C63 . 1.381(5) ?
C62 H62 . 0.9500 ?
C63 H63 . 0.9500 ?
C64 H64A . 0.9800 ?
C64 H64B . 0.9800 ?
C64 H64C . 0.9800 ?
C65 C66 . 1.391(5) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.383(5) ?
C66 C70 . 1.496(5) ?
C67 C68 . 1.378(5) ?
C67 H67 . 0.9500 ?
C68 C69 . 1.382(5) ?
C68 H68 . 0.9500 ?
C69 H69 . 0.9500 ?
C71 C72 . 1.387(5) ?
C71 H71 . 0.9500 ?
C72 C73 . 1.397(5) ?
C72 C76 . 1.509(5) ?
C73 C74 . 1.382(5) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.381(5) ?
C74 H74 . 0.9500 ?
C75 H75 . 0.9500 ?
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
_geom_hbond_publ_flag
N2 H2A O5 1_565 0.88 2.29 3.161(4) 173 y
N2 H2B O21 . 0.88 2.06 2.918(4) 165 y
N4 H4A O7 1_665 0.88 2.19 3.061(4) 168 y
N4 H4B O22 . 0.88 2.08 2.939(5) 166 y
O9 H91 O5 2_554 0.97 1.65 2.602(3) 166 y
O9 H92 O19 2_564 0.97 1.68 2.644(4) 172 y
O10 H101 O20 2_465 0.97 1.67 2.639(4) 176 y
O10 H102 O7 2_555 0.97 1.78 2.649(3) 147 y
O21 H211 O15 . 0.97 1.94 2.869(4) 159 y
O21 H212 O19 2_574 0.86 2.29 3.138(4) 171 y
O22 H221 O20 2_575 0.97 2.23 3.164(4) 160 y
O22 H222 O18 . 0.97 1.90 2.802(5) 152 y
C65 H65 O21 . 0.95 2.37 3.282(4) 161 y
C71 H71 O22 . 0.95 2.33 3.256(5) 165 y
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11 Zn3 N1 C65 . . . . 61.7(3) ?
O16 Zn3 N1 C65 . . . . -74.5(3) ?
O13 Zn3 N1 C65 . . . . 171.8(3) ?
O11 Zn3 N1 C69 . . . . -118.8(3) ?
O16 Zn3 N1 C69 . . . . 105.0(3) ?
O13 Zn3 N1 C69 . . . . -8.7(3) ?
O14 Zn4 N3 C71 . . . . 63.8(3) ?
O17 Zn4 N3 C71 . . . . -72.9(3) ?
O12 Zn4 N3 C71 . . . . 174.6(3) ?
O14 Zn4 N3 C75 . . . . -117.9(3) ?
O17 Zn4 N3 C75 . . . . 105.4(3) ?
O12 Zn4 N3 C75 . . . . -7.1(3) ?
O3 Zn1 O1 C1 . . . . 77.9(3) ?
O9 Zn1 O1 C1 . . . . -176.1(3) ?
O8 Zn1 O1 C1 . . . . -65.3(3) ?
C25 Zn1 O1 C1 . . . . -64.0(3) ?
O4 Zn2 O2 C1 . . . . -57.6(4) ?
O6 Zn2 O2 C1 . . . . 77.8(4) ?
O10 Zn2 O2 C1 . . . . -159.5(4) ?
O5 Zn2 O2 C1 . . . . 108.2(4) ?
C17 Zn2 O2 C1 . . . . 98.6(4) ?
O1 Zn1 O3 C9 . . . . -76.5(3) ?
O9 Zn1 O3 C9 . . . . 176.7(3) ?
O8 Zn1 O3 C9 . . . . 45.7(3) ?
C25 Zn1 O3 C9 . . . . 70.4(3) ?
O2 Zn2 O4 C9 . . . . 60.2(4) ?
O6 Zn2 O4 C9 . . . . -94.1(3) ?
O10 Zn2 O4 C9 . . . . 160.7(3) ?
O5 Zn2 O4 C9 . . . . -80.0(5) ?
C17 Zn2 O4 C9 . . . . -92.3(4) ?
O2 Zn2 O5 C17 . . . . -162.3(2) ?
O4 Zn2 O5 C17 . . . . -20.0(4) ?
O6 Zn2 O5 C17 . . . . -3.6(2) ?
O10 Zn2 O5 C17 . . . . 100.5(2) ?
O2 Zn2 O6 C17 . . . . 40.1(3) ?
O4 Zn2 O6 C17 . . . . 177.2(2) ?
O10 Zn2 O6 C17 . . . . -80.9(2) ?
O5 Zn2 O6 C17 . . . . 3.5(2) ?
O3 Zn1 O8 C25 . . . . 52.2(3) ?
O1 Zn1 O8 C25 . . . . 177.9(2) ?
O9 Zn1 O8 C25 . . . . -76.5(2) ?
O16 Zn3 O11 C33 . . . . -77.5(4) ?
O13 Zn3 O11 C33 . . . . 54.4(4) ?
N1 Zn3 O11 C33 . . . . 157.3(4) ?
O14 Zn4 O12 C33 . . . . -64.0(3) ?
O17 Zn4 O12 C33 . . . . 72.0(3) ?
N3 Zn4 O12 C33 . . . . -171.1(3) ?
O11 Zn3 O13 C41 . . . . -60.7(3) ?
O16 Zn3 O13 C41 . . . . 80.3(3) ?
N1 Zn3 O13 C41 . . . . -165.7(3) ?
O17 Zn4 O14 C41 . . . . -68.0(4) ?
O12 Zn4 O14 C41 . . . . 58.4(4) ?
N3 Zn4 O14 C41 . . . . 162.1(4) ?
O11 Zn3 O16 C49 . . . . -43.4(3) ?
O13 Zn3 O16 C49 . . . . -174.8(2) ?
N1 Zn3 O16 C49 . . . . 78.6(2) ?
O14 Zn4 O17 C57 . . . . -45.3(3) ?
O12 Zn4 O17 C57 . . . . -172.2(2) ?
N3 Zn4 O17 C57 . . . . 80.7(2) ?
Zn1 O1 C1 O2 . . . . -3.3(5) ?
Zn1 O1 C1 C2 . . . . 176.7(2) ?
Zn2 O2 C1 O1 . . . . -2.8(6) ?
Zn2 O2 C1 C2 . . . . 177.1(2) ?
O1 C1 C2 C7 . . . . -3.9(5) ?
O2 C1 C2 C7 . . . . 176.1(3) ?
O1 C1 C2 C3 . . . . 175.4(3) ?
O2 C1 C2 C3 . . . . -4.5(5) ?
C7 C2 C3 C4 . . . . -0.9(5) ?
C1 C2 C3 C4 . . . . 179.7(3) ?
C2 C3 C4 C5 . . . . -0.3(6) ?
C3 C4 C5 C6 . . . . 1.1(6) ?
C3 C4 C5 C8 . . . . -177.9(4) ?
C4 C5 C6 C7 . . . . -0.8(6) ?
C8 C5 C6 C7 . . . . 178.3(4) ?
C5 C6 C7 C2 . . . . -0.5(6) ?
C3 C2 C7 C6 . . . . 1.3(6) ?
C1 C2 C7 C6 . . . . -179.4(3) ?
Zn1 O3 C9 O4 . . . . 3.2(5) ?
Zn1 O3 C9 C10 . . . . -177.0(2) ?
Zn2 O4 C9 O3 . . . . 0.7(6) ?
Zn2 O4 C9 C10 . . . . -179.1(2) ?
O3 C9 C10 C15 . . . . 1.7(5) ?
O4 C9 C10 C15 . . . . -178.5(3) ?
O3 C9 C10 C11 . . . . -179.6(3) ?
O4 C9 C10 C11 . . . . 0.2(5) ?
C15 C10 C11 C12 . . . . -0.4(5) ?
C9 C10 C11 C12 . . . . -179.1(3) ?
C10 C11 C12 C13 . . . . 0.5(6) ?
C11 C12 C13 C14 . . . . 0.0(6) ?
C11 C12 C13 C16 . . . . 178.5(3) ?
C12 C13 C14 C15 . . . . -0.5(6) ?
C16 C13 C14 C15 . . . . -179.0(4) ?
C11 C10 C15 C14 . . . . -0.1(5) ?
C9 C10 C15 C14 . . . . 178.6(3) ?
C13 C14 C15 C10 . . . . 0.6(6) ?
Zn2 O5 C17 O6 . . . . 5.5(3) ?
Zn2 O5 C17 C18 . . . . -173.5(3) ?
Zn2 O6 C17 O5 . . . . -6.8(4) ?
Zn2 O6 C17 C18 . . . . 172.2(3) ?
O2 Zn2 C17 O5 . . . . 20.1(2) ?
O4 Zn2 C17 O5 . . . . 170.26(17) ?
O6 Zn2 C17 O5 . . . . 173.8(4) ?
O10 Zn2 C17 O5 . . . . -81.9(2) ?
O2 Zn2 C17 O6 . . . . -153.7(2) ?
O4 Zn2 C17 O6 . . . . -3.5(3) ?
O10 Zn2 C17 O6 . . . . 104.3(2) ?
O5 Zn2 C17 O6 . . . . -173.8(4) ?
O2 Zn2 C17 C18 . . . . 175.6(10) ?
O4 Zn2 C17 C18 . . . . -34.2(11) ?
O6 Zn2 C17 C18 . . . . -30.7(9) ?
O10 Zn2 C17 C18 . . . . 73.6(10) ?
O5 Zn2 C17 C18 . . . . 155.5(11) ?
O5 C17 C18 C19 . . . . 175.2(3) ?
O6 C17 C18 C19 . . . . -3.8(5) ?
Zn2 C17 C18 C19 . . . . 22.4(12) ?
O5 C17 C18 C23 . . . . -6.8(5) ?
O6 C17 C18 C23 . . . . 174.2(3) ?
Zn2 C17 C18 C23 . . . . -159.5(8) ?
C23 C18 C19 C20 . . . . -0.3(6) ?
C17 C18 C19 C20 . . . . 177.8(4) ?
C18 C19 C20 C21 . . . . -0.2(6) ?
C19 C20 C21 C22 . . . . 0.7(6) ?
C19 C20 C21 C24 . . . . -179.8(4) ?
C20 C21 C22 C23 . . . . -0.8(6) ?
C24 C21 C22 C23 . . . . 179.6(4) ?
C21 C22 C23 C18 . . . . 0.4(6) ?
C19 C18 C23 C22 . . . . 0.1(6) ?
C17 C18 C23 C22 . . . . -178.0(3) ?
Zn1 O8 C25 O7 . . . . -7.9(4) ?
Zn1 O8 C25 C26 . . . . 172.1(3) ?
O3 Zn1 C25 O8 . . . . -142.4(2) ?
O1 Zn1 C25 O8 . . . . -2.6(3) ?
O9 Zn1 C25 O8 . . . . 110.6(2) ?
O3 Zn1 C25 O7 . . . . 30.5(2) ?
O1 Zn1 C25 O7 . . . . 170.20(18) ?
O9 Zn1 C25 O7 . . . . -76.6(2) ?
O8 Zn1 C25 O7 . . . . 172.8(4) ?
O3 Zn1 C25 C26 . . . . -173.6(11) ?
O1 Zn1 C25 C26 . . . . -33.8(11) ?
O9 Zn1 C25 C26 . . . . 79.4(11) ?
O8 Zn1 C25 C26 . . . . -31.2(10) ?
O8 C25 C26 C27 . . . . 171.7(4) ?
O7 C25 C26 C27 . . . . -8.3(5) ?
Zn1 C25 C26 C27 . . . . -161.8(9) ?
O8 C25 C26 C31 . . . . -7.8(5) ?
O7 C25 C26 C31 . . . . 172.2(3) ?
Zn1 C25 C26 C31 . . . . 18.7(13) ?
C31 C26 C27 C28 . . . . 1.1(6) ?
C25 C26 C27 C28 . . . . -178.4(4) ?
C26 C27 C28 C29 . . . . -0.9(6) ?
C27 C28 C29 C30 . . . . 0.1(6) ?
C27 C28 C29 C32 . . . . 179.5(4) ?
C28 C29 C30 C31 . . . . 0.6(7) ?
C32 C29 C30 C31 . . . . -178.8(4) ?
C29 C30 C31 C26 . . . . -0.4(6) ?
C27 C26 C31 C30 . . . . -0.4(6) ?
C25 C26 C31 C30 . . . . 179.1(4) ?
Zn3 O11 C33 O12 . . . . 7.3(6) ?
Zn3 O11 C33 C34 . . . . -173.4(3) ?
Zn4 O12 C33 O11 . . . . 1.7(5) ?
Zn4 O12 C33 C34 . . . . -177.6(2) ?
O11 C33 C34 C39 . . . . 179.5(3) ?
O12 C33 C34 C39 . . . . -1.1(5) ?
O11 C33 C34 C35 . . . . -2.9(5) ?
O12 C33 C34 C35 . . . . 176.5(3) ?
C39 C34 C35 C36 . . . . -0.3(5) ?
C33 C34 C35 C36 . . . . -178.1(3) ?
C34 C35 C36 C37 . . . . 1.4(5) ?
C35 C36 C37 C38 . . . . -1.4(5) ?
C35 C36 C37 C40 . . . . 177.4(4) ?
C36 C37 C38 C39 . . . . 0.3(6) ?
C40 C37 C38 C39 . . . . -178.5(4) ?
C37 C38 C39 C34 . . . . 0.8(6) ?
C35 C34 C39 C38 . . . . -0.8(5) ?
C33 C34 C39 C38 . . . . 176.9(3) ?
Zn4 O14 C41 O13 . . . . 5.8(6) ?
Zn4 O14 C41 C42 . . . . -175.5(3) ?
Zn3 O13 C41 O14 . . . . 0.6(5) ?
Zn3 O13 C41 C42 . . . . -178.1(2) ?
O14 C41 C42 C47 . . . . -10.0(5) ?
O13 C41 C42 C47 . . . . 168.8(3) ?
O14 C41 C42 C43 . . . . 171.2(3) ?
O13 C41 C42 C43 . . . . -10.0(5) ?
C47 C42 C43 C44 . . . . 0.4(5) ?
C41 C42 C43 C44 . . . . 179.2(3) ?
C42 C43 C44 C45 . . . . -1.2(5) ?
C43 C44 C45 C46 . . . . 1.1(5) ?
C43 C44 C45 C48 . . . . -177.7(4) ?
C44 C45 C46 C47 . . . . -0.2(5) ?
C48 C45 C46 C47 . . . . 178.7(3) ?
C45 C46 C47 C42 . . . . -0.6(6) ?
C43 C42 C47 C46 . . . . 0.5(5) ?
C41 C42 C47 C46 . . . . -178.3(3) ?
Zn3 O16 C49 O15 . . . . 2.5(4) ?
Zn3 O16 C49 C50 . . . . -176.1(2) ?
O15 C49 C50 C55 . . . . -169.5(3) ?
O16 C49 C50 C55 . . . . 9.1(5) ?
O15 C49 C50 C51 . . . . 9.7(5) ?
O16 C49 C50 C51 . . . . -171.8(3) ?
C55 C50 C51 C52 . . . . -0.7(5) ?
C49 C50 C51 C52 . . . . -179.8(3) ?
C50 C51 C52 C53 . . . . 2.3(5) ?
C51 C52 C53 C54 . . . . -2.2(5) ?
C51 C52 C53 C56 . . . . 175.7(4) ?
C52 C53 C54 C55 . . . . 0.5(6) ?
C56 C53 C54 C55 . . . . -177.5(4) ?
C53 C54 C55 C50 . . . . 1.2(6) ?
C51 C50 C55 C54 . . . . -1.0(5) ?
C49 C50 C55 C54 . . . . 178.1(3) ?
Zn4 O17 C57 O18 . . . . 0.2(4) ?
Zn4 O17 C57 C58 . . . . -179.4(2) ?
O18 C57 C58 C63 . . . . 8.9(5) ?
O17 C57 C58 C63 . . . . -171.5(3) ?
O18 C57 C58 C59 . . . . -169.4(3) ?
O17 C57 C58 C59 . . . . 10.2(5) ?
C63 C58 C59 C60 . . . . 0.5(5) ?
C57 C58 C59 C60 . . . . 178.8(3) ?
C58 C59 C60 C61 . . . . 0.3(6) ?
C59 C60 C61 C62 . . . . 0.0(6) ?
C59 C60 C61 C64 . . . . -180.0(4) ?
C60 C61 C62 C63 . . . . -1.1(5) ?
C64 C61 C62 C63 . . . . 178.9(4) ?
C61 C62 C63 C58 . . . . 1.9(5) ?
C59 C58 C63 C62 . . . . -1.6(5) ?
C57 C58 C63 C62 . . . . -179.9(3) ?
C69 N1 C65 C66 . . . . 0.4(5) ?
Zn3 N1 C65 C66 . . . . 179.9(2) ?
N1 C65 C66 C67 . . . . 0.6(5) ?
N1 C65 C66 C70 . . . . -174.9(3) ?
C65 C66 C67 C68 . . . . -1.2(5) ?
C70 C66 C67 C68 . . . . 174.5(3) ?
C66 C67 C68 C69 . . . . 0.8(5) ?
C65 N1 C69 C68 . . . . -0.9(5) ?
Zn3 N1 C69 C68 . . . . 179.5(3) ?
C67 C68 C69 N1 . . . . 0.3(5) ?
C67 C66 C70 O19 . . . . -13.7(5) ?
C65 C66 C70 O19 . . . . 161.8(3) ?
C67 C66 C70 N2 . . . . 166.0(3) ?
C65 C66 C70 N2 . . . . -18.5(5) ?
C75 N3 C71 C72 . . . . -0.2(5) ?
Zn4 N3 C71 C72 . . . . 178.1(3) ?
N3 C71 C72 C73 . . . . 0.8(5) ?
N3 C71 C72 C76 . . . . -176.3(3) ?
C71 C72 C73 C74 . . . . -1.1(5) ?
C76 C72 C73 C74 . . . . 176.3(3) ?
C72 C73 C74 C75 . . . . 0.8(5) ?
C71 N3 C75 C74 . . . . 0.0(5) ?
Zn4 N3 C75 C74 . . . . -178.4(3) ?
C73 C74 C75 N3 . . . . -0.3(5) ?
C71 C72 C76 O20 . . . . 166.0(3) ?
C73 C72 C76 O20 . . . . -11.1(5) ?
C71 C72 C76 N4 . . . . -14.5(5) ?
C73 C72 C76 N4 . . . . 168.4(3) ?
