#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201604.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_7201604
loop_
_publ_author_name
'Yue, Yan-Feng'
'Gao, En-Qing'
'Fang, Chen-Jie'
'Zheng, Tao'
'Liang, Jue'
'Yan, Chun-Hua'
_publ_section_title
;
 The crystal structures of four azido-bridged Zn(ii) complexes based on
 open-chain diazine Schiff-base ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              614
_journal_paper_doi               10.1039/b711831g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C68 H106 N102 O17 Zn17'
_chemical_formula_weight         3735.84
_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                101.383(2)
_cell_angle_beta                 99.6841(19)
_cell_angle_gamma                95.3548(17)
_cell_formula_units_Z            1
_cell_length_a                   13.5903(4)
_cell_length_b                   15.1186(6)
_cell_length_c                   18.8621(7)
_cell_measurement_reflns_used    90474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.407
_cell_measurement_theta_min      3.395
_cell_volume                     3712.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            46848
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6458
_reflns_number_total             10643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711831g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201604
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.5000 0.5000 0.0307(3) Uani 1 2 d S . .
Zn2 Zn -0.12985(7) 0.39860(7) 0.59652(5) 0.0327(3) Uani 1 1 d . . .
Zn3 Zn 0.01962(7) 0.58659(6) 0.67374(5) 0.0316(3) Uani 1 1 d . . .
Zn4 Zn 0.15288(7) 0.68921(6) 0.57773(5) 0.0323(3) Uani 1 1 d . . .
Zn5 Zn -0.08291(8) 0.46194(7) 0.78279(5) 0.0346(3) Uani 1 1 d . . .
Zn6 Zn 0.12518(7) 0.80567(7) 0.74607(5) 0.0337(3) Uani 1 1 d . . .
Zn7 Zn 0.32513(8) 0.76951(7) 0.48614(6) 0.0364(3) Uani 1 1 d . A .
Zn8 Zn 0.39007(9) 0.93949(8) 0.97187(6) 0.0529(3) Uani 1 1 d . . .
Zn9 Zn -0.33586(11) 0.53488(11) 0.94584(8) 0.0774(5) Uani 1 1 d . . .
C1 C -0.0247(8) 0.9463(6) 0.7510(5) 0.048(3) Uani 1 1 d . . .
H1A H -0.0627 0.9055 0.7099 0.058 Uiso 1 1 calc R . .
C2 C -0.0607(9) 1.0265(8) 0.7764(6) 0.070(3) Uani 1 1 d . . .
H2A H -0.1211 1.0409 0.7531 0.084 Uiso 1 1 calc R . .
C3 C -0.0015(10) 1.0854(8) 0.8394(8) 0.092(5) Uani 1 1 d . . .
H3A H -0.0220 1.1406 0.8588 0.110 Uiso 1 1 calc R . .
C4 C 0.0870(9) 1.0605(8) 0.8717(7) 0.084(4) Uani 1 1 d . . .
H4A H 0.1261 1.0985 0.9139 0.101 Uiso 1 1 calc R . .
C5 C 0.1176(7) 0.9804(6) 0.8421(5) 0.045(2) Uani 1 1 d . . .
C6 C 0.2117(7) 0.9479(6) 0.8750(5) 0.043(2) Uani 1 1 d . . .
C7 C 0.3313(7) 0.7522(7) 0.8488(5) 0.042(2) Uani 1 1 d . . .
C8 C 0.2870(6) 0.6838(6) 0.7796(4) 0.031(2) Uani 1 1 d . . .
C9 C 0.4192(7) 0.7240(7) 0.8967(5) 0.057(3) Uani 1 1 d . . .
H9A H 0.4432 0.7712 0.9401 0.085 Uiso 1 1 calc R . .
H9B H 0.4725 0.7144 0.8695 0.085 Uiso 1 1 calc R . .
H9C H 0.3976 0.6687 0.9106 0.085 Uiso 1 1 calc R . .
C10 C 0.3276(7) 0.5949(6) 0.7636(5) 0.044(2) Uani 1 1 d . . .
H10A H 0.2913 0.5590 0.7172 0.066 Uiso 1 1 calc R . .
H10B H 0.3200 0.5628 0.8019 0.066 Uiso 1 1 calc R . .
H10C H 0.3977 0.6058 0.7615 0.066 Uiso 1 1 calc R . .
C11 C 0.0637(8) 0.3605(7) 0.8708(5) 0.049(3) Uani 1 1 d . . .
H11A H 0.0984 0.3576 0.8321 0.059 Uiso 1 1 calc R . .
C12 C 0.0999(8) 0.3209(7) 0.9278(5) 0.055(3) Uani 1 1 d . . .
H12A H 0.1584 0.2933 0.9287 0.066 Uiso 1 1 calc R . .
C13 C 0.0452(9) 0.3238(7) 0.9839(6) 0.063(3) Uani 1 1 d . . .
H13A H 0.0667 0.2965 1.0228 0.076 Uiso 1 1 calc R . .
C14 C -0.0400(8) 0.3661(7) 0.9834(5) 0.049(3) Uani 1 1 d . . .
H14A H -0.0763 0.3675 1.0211 0.059 Uiso 1 1 calc R . .
C15 C -0.0705(7) 0.4070(6) 0.9242(5) 0.043(2) Uani 1 1 d . . .
C16 C -0.1613(7) 0.4556(6) 0.9156(5) 0.040(2) Uani 1 1 d . . .
C17 C -0.2884(7) 0.5728(7) 0.7951(5) 0.046(2) Uani 1 1 d . . .
C18 C -0.2420(7) 0.5760(6) 0.7292(5) 0.044(2) Uani 1 1 d . . .
C19 C -0.3819(8) 0.6184(8) 0.7968(6) 0.073(4) Uani 1 1 d . . .
H19A H -0.4066 0.6134 0.8408 0.110 Uiso 1 1 calc R . .
H19B H -0.4324 0.5893 0.7545 0.110 Uiso 1 1 calc R . .
H19C H -0.3665 0.6814 0.7961 0.110 Uiso 1 1 calc R . .
C20 C -0.2810(9) 0.6302(10) 0.6761(7) 0.091(5) Uani 1 1 d . . .
H20A H -0.2428 0.6250 0.6374 0.137 Uiso 1 1 calc R . .
H20B H -0.2751 0.6928 0.7009 0.137 Uiso 1 1 calc R . .
H20C H -0.3505 0.6079 0.6555 0.137 Uiso 1 1 calc R . .
C21 C 0.5440(7) 0.7144(7) 0.4995(5) 0.054(3) Uani 1 1 d . . .
H21A H 0.5210 0.6694 0.5223 0.065 Uiso 1 1 calc R . .
C22 C 0.6383(8) 0.7163(8) 0.4859(6) 0.068(3) Uani 1 1 d . . .
H22A H 0.6790 0.6736 0.4988 0.081 Uiso 1 1 calc R . .
C23 C 0.6729(8) 0.7830(9) 0.4523(7) 0.077(4) Uani 1 1 d . . .
H23A H 0.7380 0.7861 0.4430 0.092 Uiso 1 1 calc R . .
C24 C 0.6114(8) 0.8451(7) 0.4324(6) 0.061(3) Uani 1 1 d . . .
H24A H 0.6326 0.8899 0.4087 0.073 Uiso 1 1 calc R . .
C25 C 0.5156(7) 0.8370(7) 0.4498(5) 0.043(2) Uani 1 1 d . . .
C26 C 0.4419(7) 0.9006(6) 0.4318(5) 0.042(2) Uani 1 1 d . . .
C27 C 0.1996(7) 0.9422(6) 0.4400(5) 0.040(2) Uani 1 1 d . . .
C28 C 0.1345(7) 0.8607(6) 0.4468(4) 0.034(2) Uani 1 1 d . . .
C29 C 0.1487(7) 1.0257(6) 0.4337(6) 0.054(3) Uani 1 1 d . . .
H29A H 0.1972 1.0738 0.4295 0.081 Uiso 1 1 calc R . .
H29B H 0.1207 1.0447 0.4769 0.081 Uiso 1 1 calc R . .
H29C H 0.0959 1.0117 0.3909 0.081 Uiso 1 1 calc R . .
C30 C 0.0225(7) 0.8569(7) 0.4323(5) 0.051(3) Uani 1 1 d . . .
H30A H -0.0074 0.8003 0.4400 0.076 Uiso 1 1 calc R . .
H30B H -0.0007 0.8614 0.3824 0.076 Uiso 1 1 calc R . .
H30C H 0.0036 0.9065 0.4654 0.076 Uiso 1 1 calc R . .
C31 C 0.2613(17) 0.8019(13) 1.0344(10) 0.183(10) Uani 1 1 d . . .
H31A H 0.2606 0.7753 1.0765 0.274 Uiso 1 1 calc R . .
H31B H 0.2571 0.7548 0.9913 0.274 Uiso 1 1 calc R . .
H31C H 0.2049 0.8353 1.0279 0.274 Uiso 1 1 calc R . .
C32 C 0.6325(13) 0.0496(13) 0.2842(11) 0.124(6) Uani 1 1 d . . .
C33 C 0.3203(16) 0.1387(12) 0.3117(11) 0.137(7) Uani 1 1 d . . .
C34 C 0.727(2) -0.140(2) 0.2307(19) 0.135(15) Uani 0.50 1 d P . .
N1 N 0.0626(5) 0.9252(5) 0.7832(4) 0.0338(17) Uani 1 1 d . . .
N2 N 0.2747(6) 0.9947(5) 0.9322(4) 0.060(2) Uani 1 1 d . . .
H2B H 0.2660 1.0488 0.9523 0.072 Uiso 1 1 calc R . .
N3 N 0.2254(5) 0.8639(5) 0.8395(4) 0.0387(18) Uani 1 1 d . . .
N4 N 0.3086(5) 0.8317(5) 0.8737(4) 0.0413(19) Uani 1 1 d . . .
N5 N 0.2131(5) 0.7008(4) 0.7355(4) 0.0307(16) Uani 1 1 d . . .
N6 N -0.0188(5) 0.4031(5) 0.8675(4) 0.0380(18) Uani 1 1 d . . .
N7 N -0.2207(6) 0.4657(6) 0.9653(4) 0.053(2) Uani 1 1 d . . .
H7A H -0.2096 0.4434 1.0040 0.064 Uiso 1 1 calc R . .
N8 N -0.1756(5) 0.4900(5) 0.8556(4) 0.0394(18) Uani 1 1 d . . .
N9 N -0.2600(6) 0.5359(5) 0.8498(4) 0.044(2) Uani 1 1 d . . .
N10 N -0.1704(5) 0.5303(5) 0.7182(3) 0.0324(17) Uani 1 1 d . . .
N11 N 0.4822(5) 0.7731(5) 0.4823(4) 0.0408(19) Uani 1 1 d . . .
N12 N 0.4670(6) 0.9663(5) 0.3977(5) 0.061(2) Uani 1 1 d . . .
H12B H 0.4246 1.0028 0.3872 0.073 Uiso 1 1 calc R . .
H12C H 0.5256 0.9721 0.3863 0.073 Uiso 1 1 calc R . .
N13 N 0.3551(5) 0.8863(5) 0.4514(4) 0.0370(18) Uani 1 1 d . . .
N14 N 0.2947(6) 0.9542(5) 0.4398(4) 0.046(2) Uani 1 1 d . . .
N15 N 0.1763(5) 0.7938(5) 0.4679(4) 0.0343(17) Uani 1 1 d . . .
N16 N -0.0048(5) 0.6312(4) 0.5706(3) 0.0260(15) Uani 1 1 d . . .
N17 N -0.0681(6) 0.6848(5) 0.5639(4) 0.045(2) Uani 1 1 d . . .
N18 N -0.1175(8) 0.7388(7) 0.5611(6) 0.086(3) Uani 1 1 d . . .
N19 N 0.1511(5) 0.5574(4) 0.5080(3) 0.0236(15) Uani 1 1 d . . .
N20 N 0.2289(6) 0.5162(6) 0.5204(5) 0.054(2) Uani 1 1 d . . .
N21 N 0.3056(11) 0.4958(9) 0.5325(9) 0.133(5) Uani 1 1 d . . .
N22 N 0.0244(4) 0.4573(4) 0.6030(3) 0.0204(14) Uani 1 1 d . . .
N23 N 0.0929(7) 0.4101(6) 0.6225(5) 0.053(2) Uani 1 1 d . . .
N24 N 0.1474(12) 0.3713(11) 0.6444(10) 0.150(6) Uani 1 1 d . . .
N25 N -0.0935(5) 0.3522(5) 0.6978(4) 0.0398(18) Uani 1 1 d . . .
N26 N -0.1059(8) 0.2783(7) 0.7102(4) 0.063(3) Uani 1 1 d . . .
N27 N -0.1166(14) 0.2084(7) 0.7231(6) 0.147(7) Uani 1 1 d . . .
N28 N -0.0012(5) 0.7152(5) 0.7380(4) 0.0345(17) Uani 1 1 d . . .
N29 N -0.0373(6) 0.7220(5) 0.7910(5) 0.049(2) Uani 1 1 d . . .
N30 N -0.0738(9) 0.7277(7) 0.8415(6) 0.103(4) Uani 1 1 d . . .
N31 N 0.1267(5) 0.8169(5) 0.6404(4) 0.0380(18) Uani 1 1 d . . .
N32 N 0.1196(6) 0.8887(6) 0.6223(4) 0.0407(19) Uani 1 1 d . . .
N33 N 0.1138(8) 0.9563(6) 0.6066(5) 0.067(3) Uani 1 1 d . . .
N34 N 0.0485(6) 0.5352(5) 0.7728(4) 0.0384(18) Uani 1 1 d . . .
N35 N 0.1094(6) 0.5675(5) 0.8274(4) 0.0419(19) Uani 1 1 d . . .
N36 N 0.1698(7) 0.5967(7) 0.8800(5) 0.071(3) Uani 1 1 d . . .
N37 N 0.3086(5) 0.7353(5) 0.5834(4) 0.0356(17) Uani 1 1 d . . .
N38 N 0.3811(6) 0.7237(6) 0.6273(4) 0.047(2) Uani 1 1 d . . .
N39 N 0.4478(7) 0.7147(8) 0.6681(5) 0.080(3) Uani 1 1 d . . .
N40 N 0.5260(6) 0.9502(6) 0.9422(5) 0.065(3) Uani 1 1 d . . .
N41 N 0.5495(7) 0.9131(7) 0.8863(5) 0.068(3) Uani 1 1 d . . .
N42 N 0.5743(9) 0.8774(9) 0.8346(6) 0.108(4) Uani 1 1 d . . .
N43 N 0.2854(5) 0.6474(5) 0.4135(4) 0.0394(18) Uani 1 1 d D . .
N44 N 0.3487(10) 0.5993(9) 0.3957(8) 0.059(5) Uani 0.665(18) 1 d P A 1
N44' N 0.326(2) 0.6456(19) 0.3621(11) 0.059(5) Uani 0.34 1 d PD A 2
N45 N 0.4089(9) 0.5561(11) 0.3777(12) 0.139(10) Uani 0.665(18) 1 d PD A 1
N45' N 0.360(2) 0.644(2) 0.3079(11) 0.139(10) Uani 0.34 1 d PD A 2
N46 N -0.4692(9) 0.4669(10) 0.8940(7) 0.112(4) Uani 1 1 d . . .
N47 N -0.5419(12) 0.4825(10) 0.9218(7) 0.114(4) Uani 1 1 d . . .
N48 N -0.6248(11) 0.4856(12) 0.9408(8) 0.152(7) Uani 1 1 d . . .
N49 N -0.3465(10) 0.6637(10) 0.9803(7) 0.108(4) Uani 1 1 d D . .
N50 N -0.3056(16) 0.7348(14) 0.9772(12) 0.076(8) Uiso 0.478(16) 1 d PD B 1
N50' N -0.3534(19) 0.7221(15) 1.0305(11) 0.116(10) Uiso 0.522(16) 1 d PD B 2
N51 N -0.2601(16) 0.8022(12) 0.9692(11) 0.079(8) Uiso 0.478(16) 1 d PD B 1
N51' N -0.376(3) 0.767(2) 1.0838(14) 0.200(17) Uiso 0.522(16) 1 d PD B 2
O1 O 0.1721(4) 0.6345(4) 0.6723(3) 0.0325(14) Uani 1 1 d . . .
O2 O -0.1347(4) 0.5320(4) 0.6538(3) 0.0344(14) Uani 1 1 d . . .
O3 O 0.1113(4) 0.7207(4) 0.4749(3) 0.0330(14) Uani 1 1 d . . .
O4 O 0.3593(8) 0.8666(6) 1.0464(4) 0.097(3) Uani 1 1 d . . .
O5 O 0.6014(12) -0.0353(11) 0.2912(11) 0.075(7) Uani 0.64(4) 1 d P . .
O5' O 0.649(3) 0.015(3) 0.351(3) 0.119(18) Uani 0.36(4) 1 d P . .
O6 O 0.3374(12) 0.0576(11) 0.2977(8) 0.189(7) Uani 1 1 d . . .
O7 O 0.4003(16) 0.9071(13) 0.1926(8) 0.118(8) Uani 0.50 1 d P . .
O8 O 0.578(3) 0.647(3) 0.259(2) 0.29(2) Uani 0.50 1 d P . .
O10 O 0.798(2) -0.1687(15) 0.2723(16) 0.184(13) Uani 0.50 1 d P . .
O9 O 0.391(2) 0.757(2) 0.2489(14) 0.212(16) Uani 0.50 1 d P C 1
C36 C -0.160(3) 0.918(2) 0.9164(14) 0.138(14) Uani 0.50 1 d P D 2
O11 O -0.2040(16) 0.8470(14) 0.9578(11) 0.109(6) Uiso 0.50 1 d P D 2
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N19 Zn1 N19 180.0(3) 2_566 . ?
N19 Zn1 N22 83.9(2) 2_566 . ?
N19 Zn1 N22 96.1(2) . . ?
N19 Zn1 N22 96.1(2) 2_566 2_566 ?
N19 Zn1 N22 83.9(2) . 2_566 ?
N22 Zn1 N22 180.000(1) . 2_566 ?
N19 Zn1 N16 81.6(2) 2_566 2_566 ?
N19 Zn1 N16 98.4(2) . 2_566 ?
N22 Zn1 N16 97.1(2) . 2_566 ?
N22 Zn1 N16 82.9(2) 2_566 2_566 ?
N19 Zn1 N16 98.4(2) 2_566 . ?
N19 Zn1 N16 81.6(2) . . ?
N22 Zn1 N16 82.9(2) . . ?
N22 Zn1 N16 97.1(2) 2_566 . ?
N16 Zn1 N16 180.000(1) 2_566 . ?
O3 Zn2 O2 168.3(2) 2_566 . ?
O3 Zn2 N43 91.1(2) 2_566 2_566 ?
O2 Zn2 N43 96.0(2) . 2_566 ?
O3 Zn2 N25 97.1(2) 2_566 . ?
O2 Zn2 N25 92.0(2) . . ?
N43 Zn2 N25 91.2(3) 2_566 . ?
O3 Zn2 N22 92.0(2) 2_566 . ?
O2 Zn2 N22 80.2(2) . . ?
N43 Zn2 N22 174.4(3) 2_566 . ?
N25 Zn2 N22 93.1(3) . . ?
O3 Zn2 N19 79.8(2) 2_566 2_566 ?
O2 Zn2 N19 90.5(2) . 2_566 ?
N43 Zn2 N19 94.0(3) 2_566 2_566 ?
N25 Zn2 N19 174.0(2) . 2_566 ?
N22 Zn2 N19 81.9(2) . 2_566 ?
O2 Zn3 O1 169.45(19) . . ?
O2 Zn3 N28 94.5(2) . . ?
O1 Zn3 N28 91.9(2) . . ?
O2 Zn3 N22 80.3(2) . . ?
O1 Zn3 N22 92.8(2) . . ?
N28 Zn3 N22 173.9(2) . . ?
O2 Zn3 N34 90.9(3) . . ?
O1 Zn3 N34 97.5(2) . . ?
N28 Zn3 N34 89.6(3) . . ?
N22 Zn3 N34 93.6(2) . . ?
O2 Zn3 N16 90.0(2) . . ?
O1 Zn3 N16 81.2(2) . . ?
N28 Zn3 N16 93.9(3) . . ?
N22 Zn3 N16 83.0(2) . . ?
N34 Zn3 N16 176.3(2) . . ?
O3 Zn4 O1 168.3(2) . . ?
O3 Zn4 N37 92.2(2) . . ?
O1 Zn4 N37 97.1(2) . . ?
O3 Zn4 N31 95.5(2) . . ?
O1 Zn4 N31 91.1(2) . . ?
N37 Zn4 N31 93.2(3) . . ?
O3 Zn4 N19 80.6(2) . . ?
O1 Zn4 N19 91.3(2) . . ?
N37 Zn4 N19 96.1(2) . . ?
N31 Zn4 N19 170.0(3) . . ?
O3 Zn4 N16 89.1(2) . . ?
O1 Zn4 N16 81.1(2) . . ?
N37 Zn4 N16 175.7(2) . . ?
N31 Zn4 N16 90.7(3) . . ?
N19 Zn4 N16 80.1(2) . . ?
N8 Zn5 N25 129.6(3) . . ?
N8 Zn5 N10 86.3(3) . . ?
N25 Zn5 N10 92.5(3) . . ?
N8 Zn5 N34 130.4(3) . . ?
N25 Zn5 N34 100.0(3) . . ?
N10 Zn5 N34 92.3(3) . . ?
N8 Zn5 N6 78.8(3) . . ?
N25 Zn5 N6 97.7(3) . . ?
N10 Zn5 N6 165.0(3) . . ?
N34 Zn5 N6 96.7(3) . . ?
N3 Zn6 N31 129.5(3) . . ?
N3 Zn6 N28 126.1(3) . . ?
N31 Zn6 N28 104.4(3) . . ?
N3 Zn6 N5 86.5(3) . . ?
N31 Zn6 N5 91.0(3) . . ?
N28 Zn6 N5 91.1(3) . . ?
N3 Zn6 N1 78.6(3) . . ?
N31 Zn6 N1 99.3(3) . . ?
N28 Zn6 N1 96.8(3) . . ?
N5 Zn6 N1 165.0(3) . . ?
N13 Zn7 N43 121.3(3) . . ?
N13 Zn7 N37 136.4(3) . . ?
N43 Zn7 N37 101.9(3) . . ?
N13 Zn7 N15 85.4(3) . . ?
N43 Zn7 N15 89.6(3) . . ?
N37 Zn7 N15 90.2(3) . . ?
N13 Zn7 N11 77.6(3) . . ?
N43 Zn7 N11 94.1(3) . . ?
N37 Zn7 N11 106.2(3) . . ?
N15 Zn7 N11 162.0(3) . . ?
N2 Zn8 N40 125.0(4) . . ?
N2 Zn8 O4 112.7(4) . . ?
N40 Zn8 O4 122.3(4) . . ?
N2 Zn8 N40 102.4(3) . 2_677 ?
N40 Zn8 N40 78.1(4) . 2_677 ?
O4 Zn8 N40 91.6(4) . 2_677 ?
N2 Zn8 N4 76.3(3) . . ?
N40 Zn8 N4 97.9(3) . . ?
O4 Zn8 N4 94.3(3) . . ?
N40 Zn8 N4 174.0(3) 2_677 . ?
N49 Zn9 N7 130.0(4) . . ?
N49 Zn9 N46 110.7(6) . . ?
N7 Zn9 N46 118.9(5) . . ?
N49 Zn9 N9 102.5(5) . . ?
N7 Zn9 N9 76.0(3) . . ?
N46 Zn9 N9 99.9(4) . . ?
N49 Zn9 N48 86.4(6) . 2_467 ?
N7 Zn9 N48 87.6(4) . 2_467 ?
N46 Zn9 N48 89.6(6) . 2_467 ?
N9 Zn9 N48 163.5(4) . 2_467 ?
N1 C1 C2 122.4(9) . . ?
C1 C2 C3 116.7(10) . . ?
C4 C3 C2 119.2(10) . . ?
C5 C4 C3 120.1(10) . . ?
N1 C5 C4 120.8(9) . . ?
N1 C5 C6 115.9(7) . . ?
C4 C5 C6 123.2(9) . . ?
N2 C6 N3 122.5(8) . . ?
N2 C6 C5 123.6(8) . . ?
N3 C6 C5 113.9(8) . . ?
N4 C7 C8 130.6(8) . . ?
N4 C7 C9 115.0(8) . . ?
C8 C7 C9 114.4(8) . . ?
N5 C8 C7 119.5(7) . . ?
N5 C8 C10 120.5(7) . . ?
C7 C8 C10 119.9(7) . . ?
N6 C11 C12 124.1(9) . . ?
C11 C12 C13 116.9(9) . . ?
C14 C13 C12 121.7(9) . . ?
C13 C14 C15 118.0(9) . . ?
N6 C15 C14 121.3(9) . . ?
N6 C15 C16 114.2(8) . . ?
C14 C15 C16 124.5(9) . . ?
N8 C16 N7 123.2(8) . . ?
N8 C16 C15 114.3(8) . . ?
N7 C16 C15 122.4(8) . . ?
N9 C17 C18 129.0(8) . . ?
N9 C17 C19 116.1(8) . . ?
C18 C17 C19 114.9(8) . . ?
N10 C18 C20 120.2(8) . . ?
N10 C18 C17 119.6(8) . . ?
C20 C18 C17 120.2(8) . . ?
N11 C21 C22 123.6(11) . . ?
C21 C22 C23 118.4(11) . . ?
C24 C23 C22 120.4(11) . . ?
C23 C24 C25 116.1(11) . . ?
N11 C25 C24 123.7(9) . . ?
N11 C25 C26 114.9(8) . . ?
C24 C25 C26 121.5(9) . . ?
N13 C26 N12 124.5(9) . . ?
N13 C26 C25 115.6(8) . . ?
N12 C26 C25 119.9(8) . . ?
N14 C27 C28 130.3(8) . . ?
N14 C27 C29 113.4(8) . . ?
C28 C27 C29 116.3(8) . . ?
N15 C28 C27 119.2(8) . . ?
N15 C28 C30 120.2(8) . . ?
C27 C28 C30 120.6(8) . . ?
O5 C32 O5' 53.4(17) . . ?
C5 N1 C1 120.7(7) . . ?
C5 N1 Zn6 114.4(6) . . ?
C1 N1 Zn6 124.9(6) . . ?
C6 N2 Zn8 118.5(6) . . ?
C6 N3 N4 113.4(7) . . ?
C6 N3 Zn6 116.8(6) . . ?
N4 N3 Zn6 129.8(5) . . ?
C7 N4 N3 121.7(7) . . ?
C7 N4 Zn8 129.0(6) . . ?
N3 N4 Zn8 109.2(5) . . ?
C8 N5 O1 118.0(6) . . ?
C8 N5 Zn6 131.2(5) . . ?
O1 N5 Zn6 110.3(4) . . ?
C11 N6 C15 118.1(8) . . ?
C11 N6 Zn5 127.4(6) . . ?
C15 N6 Zn5 114.5(6) . . ?
C16 N7 Zn9 116.8(6) . . ?
C16 N8 N9 112.8(7) . . ?
C16 N8 Zn5 117.9(6) . . ?
N9 N8 Zn5 129.1(6) . . ?
C17 N9 N8 122.8(7) . . ?
C17 N9 Zn9 126.0(6) . . ?
N8 N9 Zn9 111.2(6) . . ?
C18 N10 O2 116.6(7) . . ?
C18 N10 Zn5 132.5(6) . . ?
O2 N10 Zn5 110.5(4) . . ?
C25 N11 C21 117.8(8) . . ?
C25 N11 Zn7 113.2(6) . . ?
C21 N11 Zn7 128.5(7) . . ?
C26 N13 N14 112.1(7) . . ?
C26 N13 Zn7 117.2(6) . . ?
N14 N13 Zn7 130.6(5) . . ?
C27 N14 N13 120.9(8) . . ?
C28 N15 O3 116.3(7) . . ?
C28 N15 Zn7 131.8(6) . . ?
O3 N15 Zn7 111.8(5) . . ?
N17 N16 Zn3 116.4(5) . . ?
N17 N16 Zn1 128.6(6) . . ?
Zn3 N16 Zn1 96.4(3) . . ?
N17 N16 Zn4 115.3(5) . . ?
Zn3 N16 Zn4 96.5(2) . . ?
Zn1 N16 Zn4 97.5(2) . . ?
N18 N17 N16 173.6(11) . . ?
N20 N19 Zn1 125.1(6) . . ?
N20 N19 Zn4 117.2(5) . . ?
Zn1 N19 Zn4 100.8(2) . . ?
N20 N19 Zn2 114.6(5) . 2_566 ?
Zn1 N19 Zn2 97.3(2) . 2_566 ?
Zn4 N19 Zn2 96.7(2) . 2_566 ?
N21 N20 N19 167.3(13) . . ?
N23 N22 Zn1 124.7(5) . . ?
N23 N22 Zn3 118.3(5) . . ?
Zn1 N22 Zn3 97.6(2) . . ?
N23 N22 Zn2 116.4(6) . . ?
Zn1 N22 Zn2 96.9(2) . . ?
Zn3 N22 Zn2 97.8(2) . . ?
N24 N23 N22 173.8(14) . . ?
N26 N25 Zn5 118.2(6) . . ?
N26 N25 Zn2 130.8(6) . . ?
Zn5 N25 Zn2 107.4(4) . . ?
N27 N26 N25 178.8(14) . . ?
N29 N28 Zn6 115.8(6) . . ?
N29 N28 Zn3 123.1(6) . . ?
Zn6 N28 Zn3 107.8(3) . . ?
N30 N29 N28 178.8(11) . . ?
N32 N31 Zn6 121.0(6) . . ?
N32 N31 Zn4 129.6(6) . . ?
Zn6 N31 Zn4 109.2(4) . . ?
N33 N32 N31 178.8(10) . . ?
N35 N34 Zn5 118.3(6) . . ?
N35 N34 Zn3 127.4(6) . . ?
Zn5 N34 Zn3 108.4(3) . . ?
N36 N35 N34 178.1(11) . . ?
N38 N37 Zn7 121.5(6) . . ?
N38 N37 Zn4 127.5(6) . . ?
Zn7 N37 Zn4 108.8(3) . . ?
N39 N38 N37 178.8(11) . . ?
N41 N40 Zn8 128.5(7) . . ?
N41 N40 Zn8 128.9(7) . 2_677 ?
Zn8 N40 Zn8 101.9(4) . 2_677 ?
N42 N41 N40 178.0(13) . . ?
N44' N43 N44 52.3(13) . . ?
N44' N43 Zn7 110.6(14) . . ?
N44 N43 Zn7 121.3(8) . . ?
N44' N43 Zn2 123.4(15) . 2_566 ?
N44 N43 Zn2 125.2(8) . 2_566 ?
Zn7 N43 Zn2 110.6(3) . 2_566 ?
N45 N44 N43 178(2) . . ?
N45' N44' N43 175(3) . . ?
N47 N46 Zn9 117.9(12) . . ?
N46 N47 N48 168.9(18) . . ?
N47 N48 Zn9 127.0(12) . 2_467 ?
N50 N49 N50' 68.0(17) . . ?
N50 N49 Zn9 137.8(16) . . ?
N50' N49 Zn9 146.7(17) . . ?
N49 N50 N51 174(3) . . ?
N49 N50' N51' 166(3) . . ?
N5 O1 Zn4 111.8(4) . . ?
N5 O1 Zn3 110.4(4) . . ?
Zn4 O1 Zn3 100.9(2) . . ?
N10 O2 Zn2 110.2(4) . . ?
N10 O2 Zn3 112.7(4) . . ?
Zn2 O2 Zn3 100.8(2) . . ?
N15 O3 Zn4 110.4(4) . . ?
N15 O3 Zn2 110.5(4) . 2_566 ?
Zn4 O3 Zn2 101.8(2) . 2_566 ?
C31 O4 Zn8 122.4(9) . . ?
O5' O5 C32 66.9(19) . . ?
O5 O5' C32 60(2) . . ?
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 N19 2.122(6) 2_566 ?
Zn1 N19 2.122(6) . ?
Zn1 N22 2.150(6) . ?
Zn1 N22 2.150(6) 2_566 ?
Zn1 N16 2.173(6) 2_566 ?
Zn1 N16 2.173(6) . ?
Zn2 O3 2.091(5) 2_566 ?
Zn2 O2 2.105(5) . ?
Zn2 N43 2.127(7) 2_566 ?
Zn2 N25 2.160(8) . ?
Zn2 N22 2.172(6) . ?
Zn2 N19 2.186(6) 2_566 ?
Zn3 O2 2.124(6) . ?
Zn3 O1 2.137(5) . ?
Zn3 N28 2.149(7) . ?
Zn3 N22 2.151(6) . ?
Zn3 N34 2.153(7) . ?
Zn3 N16 2.167(6) . ?
Zn4 O3 2.087(5) . ?
Zn4 O1 2.097(5) . ?
Zn4 N37 2.144(7) . ?
Zn4 N31 2.149(7) . ?
Zn4 N19 2.155(6) . ?
Zn4 N16 2.209(6) . ?
Zn5 N8 2.026(7) . ?
Zn5 N25 2.043(7) . ?
Zn5 N10 2.052(7) . ?
Zn5 N34 2.068(8) . ?
Zn5 N6 2.084(7) . ?
Zn6 N3 2.023(7) . ?
Zn6 N31 2.037(7) . ?
Zn6 N28 2.058(7) . ?
Zn6 N5 2.071(6) . ?
Zn6 N1 2.113(6) . ?
Zn7 N13 2.031(7) . ?
Zn7 N43 2.035(7) . ?
Zn7 N37 2.042(7) . ?
Zn7 N15 2.073(7) . ?
Zn7 N11 2.144(7) . ?
Zn8 N2 1.952(8) . ?
Zn8 N40 2.020(9) . ?
Zn8 O4 2.021(9) . ?
Zn8 N40 2.160(8) 2_677 ?
Zn8 N4 2.257(7) . ?
Zn9 N49 1.955(13) . ?
Zn9 N7 1.986(8) . ?
Zn9 N46 1.989(12) . ?
Zn9 N9 2.231(7) . ?
Zn9 N48 2.360(13) 2_467 ?
C1 N1 1.335(11) . ?
C1 C2 1.377(13) . ?
C2 C3 1.406(15) . ?
C3 C4 1.375(15) . ?
C4 C5 1.363(13) . ?
C5 N1 1.315(11) . ?
C5 C6 1.493(12) . ?
C6 N2 1.294(11) . ?
C6 N3 1.359(10) . ?
C7 N4 1.286(11) . ?
C7 C8 1.491(12) . ?
C7 C9 1.520(12) . ?
C8 N5 1.273(10) . ?
C8 C10 1.495(11) . ?
C11 N6 1.342(11) . ?
C11 C12 1.374(13) . ?
C12 C13 1.388(14) . ?
C13 C14 1.372(14) . ?
C14 C15 1.401(13) . ?
C15 N6 1.370(11) . ?
C15 C16 1.496(13) . ?
C16 N8 1.330(11) . ?
C16 N7 1.331(11) . ?
C17 N9 1.289(11) . ?
C17 C18 1.493(12) . ?
C17 C19 1.503(12) . ?
C18 N10 1.266(10) . ?
C18 C20 1.476(14) . ?
C21 N11 1.328(11) . ?
C21 C22 1.347(13) . ?
C22 C23 1.380(16) . ?
C23 C24 1.379(15) . ?
C24 C25 1.396(13) . ?
C25 N11 1.326(11) . ?
C25 C26 1.495(13) . ?
C26 N13 1.307(11) . ?
C26 N12 1.334(11) . ?
C27 N14 1.288(11) . ?
C27 C28 1.488(12) . ?
C27 C29 1.511(12) . ?
C28 N15 1.302(10) . ?
C28 C30 1.494(12) . ?
C31 O4 1.53(2) . ?
C32 O5 1.35(2) . ?
C32 O5' 1.44(4) . ?
C33 O6 1.254(18) . ?
C34 O10 1.30(3) . ?
N3 N4 1.383(9) . ?
N5 O1 1.392(8) . ?
N8 N9 1.394(10) . ?
N10 O2 1.384(8) . ?
N13 N14 1.400(10) . ?
N15 O3 1.390(9) . ?
N16 N17 1.244(9) . ?
N17 N18 1.107(11) . ?
N19 N20 1.288(10) . ?
N19 Zn2 2.186(6) 2_566 ?
N20 N21 1.114(14) . ?
N22 N23 1.275(10) . ?
N23 N24 1.065(15) . ?
N25 N26 1.188(11) . ?
N26 N27 1.132(13) . ?
N28 N29 1.177(10) . ?
N29 N30 1.138(11) . ?
N31 N32 1.208(10) . ?
N32 N33 1.125(11) . ?
N34 N35 1.193(10) . ?
N35 N36 1.157(11) . ?
N37 N38 1.226(10) . ?
N38 N39 1.124(11) . ?
N40 N41 1.201(11) . ?
N40 Zn8 2.160(8) 2_677 ?
N41 N42 1.136(12) . ?
N43 N44' 1.191(8) . ?
N43 N44 1.224(13) . ?
N43 Zn2 2.127(7) 2_566 ?
N44 N45 1.149(14) . ?
N44' N45' 1.189(9) . ?
N46 N47 1.216(16) . ?
N47 N48 1.239(16) . ?
N48 Zn9 2.360(13) 2_467 ?
N49 N50 1.180(8) . ?
N49 N50' 1.183(9) . ?
N50 N51 1.191(8) . ?
N50' N51' 1.201(9) . ?
O3 Zn2 2.091(5) 2_566 ?
O5 O5' 1.26(4) . ?
C36 O11 1.58(4) . ?
