#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501516.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_4501516
loop_
_publ_author_name
'Bai, Hong-Ye'
'Ma, Jian-Fang'
'Yang, Jin'
'Zhang, Lai-Ping'
'Ma, Ji-Cheng'
'Liu, Ying-Ying'
_publ_section_title
;
 Eight Two-Dimensional and Three-Dimensional Metal−Organic
 Frameworks Based on a Flexible Tetrakis(imidazole) Ligand: Synthesis,
 Topological Structures, and Photoluminescent Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1946
_journal_paper_doi               10.1021/cg100032n
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C27 H22 N8 O8 Zn2, 4(H2O)'
_chemical_formula_sum            'C27 H30 N8 O12 Zn2'
_chemical_formula_weight         789.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 92.438(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   38.967(5)
_cell_length_b                   8.985(5)
_cell_length_c                   19.114(5)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.4
_cell_measurement_theta_min      4.5
_cell_volume                     6686(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24731
_diffrn_reflns_theta_full        67.42
_diffrn_reflns_theta_max         67.42
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5975
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1196P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1831
_reflns_number_gt                3980
_reflns_number_total             5975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100032n_si_002.cif
_cod_data_source_block           Compound-7
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Zn1 Zn 0.773503(18) 0.17762(8) 0.59897(4) 0.0362(2) Uani 1 1 d .
Zn2 Zn 0.970932(16) 0.07405(8) 0.58878(3) 0.0320(2) Uani 1 1 d .
C1 C 0.80322(17) 0.3468(7) 0.7239(3) 0.0476(14) Uani 1 1 d .
H1 H 0.7990 0.4378 0.7019 0.057 Uiso 1 1 calc R
C2 C 0.81976(16) 0.3288(7) 0.7870(3) 0.0445(13) Uani 1 1 d .
H2 H 0.8287 0.4030 0.8164 0.053 Uiso 1 1 calc R
C3 C 0.80399(15) 0.1105(7) 0.7439(3) 0.0410(13) Uani 1 1 d .
H3 H 0.8003 0.0086 0.7396 0.049 Uiso 1 1 calc R
C4 C 0.83410(13) 0.0983(7) 0.8611(3) 0.0391(13) Uani 1 1 d .
H4A H 0.8222 0.0038 0.8639 0.047 Uiso 1 1 calc R
H4B H 0.8283 0.1561 0.9018 0.047 Uiso 1 1 calc R
C5 C 0.87320(13) 0.0671(6) 0.8660(3) 0.0352(12) Uani 1 1 d .
C6 C 0.87782(14) -0.0444(7) 0.9281(3) 0.0429(14) Uani 1 1 d .
H6A H 0.8750 -0.1445 0.9098 0.051 Uiso 1 1 calc R
H6B H 0.9012 -0.0361 0.9473 0.051 Uiso 1 1 calc R
C7 C 0.82695(14) -0.1113(6) 0.9974(3) 0.0368(12) Uani 1 1 d .
H7 H 0.8203 -0.1932 0.9703 0.044 Uiso 1 1 calc R
C8 C 0.82835(17) 0.0572(8) 1.0762(3) 0.0527(16) Uani 1 1 d .
H8 H 0.8225 0.1144 1.1145 0.063 Uiso 1 1 calc R
C9 C 0.85553(18) 0.0826(8) 1.0361(3) 0.0563(18) Uani 1 1 d .
H9 H 0.8718 0.1579 1.0419 0.068 Uiso 1 1 calc R
C10 C 0.88535(15) -0.0214(6) 0.8023(3) 0.0403(13) Uani 1 1 d .
H10A H 0.9026 -0.0919 0.8194 0.048 Uiso 1 1 calc R
H10B H 0.8660 -0.0790 0.7838 0.048 Uiso 1 1 calc R
C11 C 0.88537(16) 0.1698(8) 0.7008(3) 0.0545(17) Uani 1 1 d .
H11 H 0.8646 0.2180 0.7067 0.065 Uiso 1 1 calc R
C12 C 0.90724(16) 0.1940(8) 0.6494(3) 0.0506(16) Uani 1 1 d .
H12 H 0.9042 0.2633 0.6135 0.061 Uiso 1 1 calc R
C13 C 0.92935(14) 0.0211(7) 0.7151(3) 0.0415(13) Uani 1 1 d .
H13 H 0.9441 -0.0519 0.7334 0.050 Uiso 1 1 calc R
C14 C 0.89225(14) 0.2131(6) 0.8797(3) 0.0391(12) Uani 1 1 d .
H14A H 0.8816 0.2888 0.8498 0.047 Uiso 1 1 calc R
H14B H 0.8888 0.2423 0.9278 0.047 Uiso 1 1 calc R
C15 C 0.94593(16) 0.3225(7) 0.8319(3) 0.0499(15) Uani 1 1 d .
H15 H 0.9356 0.4011 0.8074 0.060 Uiso 1 1 calc R
C16 C 0.97972(15) 0.2932(7) 0.8382(3) 0.0491(15) Uani 1 1 d .
H16 H 0.9969 0.3491 0.8184 0.059 Uiso 1 1 calc R
C17 C 0.95418(13) 0.1232(6) 0.8960(3) 0.0364(12) Uani 1 1 d .
H17 H 0.9501 0.0403 0.9236 0.044 Uiso 1 1 calc R
C18 C 0.96737(14) -0.2300(6) 0.5509(3) 0.0360(12) Uani 1 1 d .
C19 C 0.98507(13) -0.3708(6) 0.5262(3) 0.0328(11) Uani 1 1 d .
C20 C 1.02070(13) -0.3761(6) 0.5192(3) 0.0320(11) Uani 1 1 d .
C21 C 1.03508(13) -0.5067(6) 0.4939(3) 0.0326(11) Uani 1 1 d .
H21 H 1.0588 -0.5123 0.4903 0.039 Uiso 1 1 calc R
C22 C 1.04503(13) -0.2537(6) 0.5408(3) 0.0328(11) Uani 1 1 d .
C23 C 0.71304(14) -0.0081(7) 0.5660(3) 0.0391(13) Uani 1 1 d .
C24 C 0.73352(13) -0.1285(6) 0.5311(3) 0.0333(11) Uani 1 1 d .
C25 C 0.73794(13) -0.2618(6) 0.5656(3) 0.0341(11) Uani 1 1 d .
H25 H 0.7296 -0.2704 0.6103 0.041 Uiso 1 1 calc R
C26 C 0.74589(13) -0.1156(6) 0.4626(3) 0.0344(11) Uani 1 1 d .
C27 C 0.74443(13) 0.0277(7) 0.4229(3) 0.0401(13) Uani 1 1 d .
O1 O 0.93602(11) -0.2277(5) 0.5547(3) 0.0604(13) Uani 1 1 d .
O2 O 0.98729(10) -0.1219(4) 0.5649(2) 0.0439(9) Uani 1 1 d .
O3 O 1.05874(11) -0.2575(5) 0.5996(2) 0.0483(10) Uani 1 1 d .
O4 O 1.05253(9) -0.1577(4) 0.49446(19) 0.0360(8) Uani 1 1 d .
O5 O 0.72922(11) 0.0836(5) 0.6058(2) 0.0486(10) Uani 1 1 d .
O6 O 0.68162(10) -0.0149(6) 0.5594(3) 0.0583(12) Uani 1 1 d .
O7 O 0.72851(12) 0.1349(5) 0.4514(2) 0.0521(11) Uani 1 1 d .
O8 O 0.75827(13) 0.0380(6) 0.3669(2) 0.0647(14) Uani 1 1 d .
N1 N 0.79363(13) 0.2108(6) 0.6972(2) 0.0416(11) Uani 1 1 d .
N2 N 0.82055(11) 0.1766(6) 0.7986(2) 0.0375(10) Uani 1 1 d .
N3 N 0.81091(12) -0.0656(5) 1.0519(2) 0.0394(10) Uani 1 1 d .
N4 N 0.85436(11) -0.0248(6) 0.9853(2) 0.0386(11) Uani 1 1 d .
N5 N 0.89973(11) 0.0601(5) 0.7433(2) 0.0391(10) Uani 1 1 d .
N6 N 0.93494(12) 0.0989(5) 0.6585(2) 0.0389(11) Uani 1 1 d .
N7 N 0.98489(11) 0.1679(5) 0.8783(2) 0.0367(10) Uani 1 1 d .
N8 N 0.92963(11) 0.2145(5) 0.8687(2) 0.0372(10) Uani 1 1 d .
O1W' O 0.6998(13) 0.247(5) 0.738(3) 0.112(11) Uani 0.20 1 d PU
O1W O 0.6769(3) 0.2268(14) 0.6824(7) 0.153(6) Uani 0.80 1 d P
O2W O 1.0350(4) -0.3097(18) 0.7330(5) 0.099(5) Uani 0.50 1 d P
O4W O 1.1101(5) -0.412(3) 0.6941(19) 0.176(12) Uani 0.50 1 d P
O5W' O 0.9103(12) -0.403(4) 0.6655(17) 0.116(14) Uani 0.25 1 d P
O5W O 0.8942(12) -0.336(5) 0.6722(18) 0.129(15) Uani 0.25 1 d P
O6W O 0.7885(6) -0.255(2) 0.7092(15) 0.209(14) Uani 0.50 1 d P
O7W O 0.6497(8) -0.024(4) 0.4060(17) 0.111(9) Uiso 0.25 1 d P
O7W' O 0.6347(10) 0.027(4) 0.446(2) 0.127(11) Uiso 0.25 1 d P
O3W O 0.6226(4) 0.0790(16) 0.6317(9) 0.100(5) Uani 0.50 1 d PD
H3D H 0.622(7) 0.08(5) 0.6763(17) 0.150 Uiso 0.50 1 d PD
H3C H 0.642(3) 0.09(3) 0.614(12) 0.150 Uiso 0.50 1 d PD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O5 Zn1 O7 113.3(2) . 7_656
O5 Zn1 N3 118.52(19) . 6
O7 Zn1 N3 103.12(19) 7_656 6
O5 Zn1 N1 108.27(19) . .
O7 Zn1 N1 109.8(2) 7_656 .
N3 Zn1 N1 103.20(19) 6 .
O2 Zn2 O4 107.81(18) . 5_756
O2 Zn2 N6 120.64(19) . .
O4 Zn2 N6 100.61(18) 5_756 .
O2 Zn2 N7 99.84(18) . 2_756
O4 Zn2 N7 117.55(17) 5_756 2_756
N6 Zn2 N7 111.38(19) . 2_756
C2 C1 N1 109.7(5) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C1 C2 N2 105.5(5) . .
C1 C2 H2 127.2 . .
N2 C2 H2 127.2 . .
N1 C3 N2 110.4(5) . .
N1 C3 H3 124.8 . .
N2 C3 H3 124.8 . .
N2 C4 C5 117.1(4) . .
N2 C4 H4A 108.0 . .
C5 C4 H4A 108.0 . .
N2 C4 H4B 108.0 . .
C5 C4 H4B 108.0 . .
H4A C4 H4B 107.3 . .
C14 C5 C10 114.5(4) . .
C14 C5 C4 109.0(5) . .
C10 C5 C4 112.3(5) . .
C14 C5 C6 112.5(5) . .
C10 C5 C6 103.9(4) . .
C4 C5 C6 104.1(4) . .
N4 C6 C5 115.8(4) . .
N4 C6 H6A 108.3 . .
C5 C6 H6A 108.3 . .
N4 C6 H6B 108.3 . .
C5 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
N3 C7 N4 111.4(5) . .
N3 C7 H7 124.3 . .
N4 C7 H7 124.3 . .
C9 C8 N3 109.4(6) . .
C9 C8 H8 125.3 . .
N3 C8 H8 125.3 . .
C8 C9 N4 106.3(5) . .
C8 C9 H9 126.9 . .
N4 C9 H9 126.9 . .
N5 C10 C5 119.1(5) . .
N5 C10 H10A 107.5 . .
C5 C10 H10A 107.5 . .
N5 C10 H10B 107.5 . .
C5 C10 H10B 107.5 . .
H10A C10 H10B 107.0 . .
C12 C11 N5 106.9(5) . .
C12 C11 H11 126.5 . .
N5 C11 H11 126.5 . .
C11 C12 N6 108.8(6) . .
C11 C12 H12 125.6 . .
N6 C12 H12 125.6 . .
N6 C13 N5 111.5(5) . .
N6 C13 H13 124.2 . .
N5 C13 H13 124.2 . .
N8 C14 C5 117.2(5) . .
N8 C14 H14A 108.0 . .
C5 C14 H14A 108.0 . .
N8 C14 H14B 108.0 . .
C5 C14 H14B 108.0 . .
H14A C14 H14B 107.2 . .
C16 C15 N8 106.8(5) . .
C16 C15 H15 126.6 . .
N8 C15 H15 126.6 . .
C15 C16 N7 109.3(5) . .
C15 C16 H16 125.3 . .
N7 C16 H16 125.3 . .
N7 C17 N8 110.6(5) . .
N7 C17 H17 124.7 . .
N8 C17 H17 124.7 . .
O1 C18 O2 125.3(5) . .
O1 C18 C19 119.8(5) . .
O2 C18 C19 114.9(5) . .
C21 C19 C20 119.6(5) 5_746 .
C21 C19 C18 118.8(5) 5_746 .
C20 C19 C18 121.4(5) . .
C21 C20 C19 118.4(5) . .
C21 C20 C22 117.0(5) . .
C19 C20 C22 124.5(5) . .
C20 C21 C19 121.9(5) . 5_746
C20 C21 H21 119.0 . .
C19 C21 H21 119.0 5_746 .
O3 C22 O4 123.4(5) . .
O3 C22 C20 118.6(5) . .
O4 C22 C20 117.7(5) . .
O6 C23 O5 124.1(5) . .
O6 C23 C24 117.5(5) . .
O5 C23 C24 118.0(5) . .
C25 C24 C26 118.3(5) . .
C25 C24 C23 117.9(5) . .
C26 C24 C23 123.6(5) . .
C24 C25 C26 123.6(5) . 7_646
C24 C25 H25 118.2 . .
C26 C25 H25 118.2 7_646 .
C25 C26 C24 118.1(5) 7_646 .
C25 C26 C27 119.6(5) 7_646 .
C24 C26 C27 122.2(5) . .
O8 C27 O7 123.8(6) . .
O8 C27 C26 120.1(5) . .
O7 C27 C26 116.1(5) . .
C18 O2 Zn2 122.9(3) . .
C22 O4 Zn2 135.3(3) . 5_756
C23 O5 Zn1 131.7(3) . .
C27 O7 Zn1 116.9(4) . 7_656
C3 N1 C1 106.7(5) . .
C3 N1 Zn1 128.4(4) . .
C1 N1 Zn1 124.4(4) . .
C3 N2 C2 107.7(5) . .
C3 N2 C4 124.5(5) . .
C2 N2 C4 127.6(5) . .
C7 N3 C8 106.1(5) . .
C7 N3 Zn1 125.4(4) . 6_556
C8 N3 Zn1 127.6(4) . 6_556
C7 N4 C9 106.7(5) . .
C7 N4 C6 125.6(5) . .
C9 N4 C6 127.7(5) . .
C13 N5 C11 106.6(5) . .
C13 N5 C10 122.6(5) . .
C11 N5 C10 130.3(5) . .
C13 N6 C12 106.1(4) . .
C13 N6 Zn2 129.7(4) . .
C12 N6 Zn2 123.6(4) . .
C17 N7 C16 106.3(5) . .
C17 N7 Zn2 124.7(4) . 2_756
C16 N7 Zn2 128.9(4) . 2_756
C17 N8 C15 107.0(5) . .
C17 N8 C14 128.8(5) . .
C15 N8 C14 124.0(5) . .
O6W O1W' O1W 162(5) 4_656 .
O4W O3W H3D 22(10) 3_455 .
O4W O3W H3C 136(10) 3_455 .
H3D O3W H3C 116(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.931(4) .
Zn1 O7 1.940(4) 7_656
Zn1 N3 2.015(4) 6
Zn1 N1 2.026(5) .
Zn2 O2 1.934(4) .
Zn2 O4 1.951(4) 5_756
Zn2 N6 1.989(4) .
Zn2 N7 1.995(5) 2_756
C1 C2 1.353(9) .
C1 N1 1.370(8) .
C1 H1 0.9300 .
C2 N2 1.386(8) .
C2 H2 0.9300 .
C3 N1 1.320(8) .
C3 N2 1.344(8) .
C3 H3 0.9300 .
C4 N2 1.465(7) .
C4 C5 1.548(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C14 1.525(8) .
C5 C10 1.546(8) .
C5 C6 1.557(7) .
C6 N4 1.465(7) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.304(7) .
C7 N4 1.348(7) .
C7 H7 0.9300 .
C8 C9 1.353(9) .
C8 N3 1.367(8) .
C8 H8 0.9300 .
C9 N4 1.368(9) .
C9 H9 0.9300 .
C10 N5 1.475(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.346(8) .
C11 N5 1.380(8) .
C11 H11 0.9300 .
C12 N6 1.382(8) .
C12 H12 0.9300 .
C13 N6 1.314(7) .
C13 N5 1.341(7) .
C13 H13 0.9300 .
C14 N8 1.481(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.343(9) .
C15 N8 1.370(8) .
C15 H15 0.9300 .
C16 N7 1.372(8) .
C16 H16 0.9300 .
C17 N7 1.321(7) .
C17 N8 1.348(7) .
C17 H17 0.9300 .
C18 O1 1.227(7) .
C18 O2 1.265(7) .
C18 C19 1.525(7) .
C19 C21 1.396(8) 5_746
C19 C20 1.402(7) .
C20 C21 1.396(7) .
C20 C22 1.498(7) .
C21 C19 1.396(8) 5_746
C21 H21 0.9300 .
C22 O3 1.226(7) .
C22 O4 1.279(6) .
C23 O6 1.227(7) .
C23 O5 1.271(7) .
C23 C24 1.516(8) .
C24 C25 1.375(8) .
C24 C26 1.418(7) .
C25 C26 1.389(8) 7_646
C25 H25 0.9300 .
C26 C25 1.389(8) 7_646
C26 C27 1.495(8) .
C27 O8 1.222(7) .
C27 O7 1.280(7) .
O4 Zn2 1.951(4) 5_756
O7 Zn1 1.940(4) 7_656
N3 Zn1 2.015(4) 6_556
N7 Zn2 1.995(5) 2_756
O1W' O6W 1.09(5) 4_656
O1W' O1W 1.37(5) .
O4W O3W 1.31(3) 3_545
O5W' O5W 0.88(4) .
O6W O1W' 1.09(5) 4_646
O7W O7W' 1.09(4) .
O3W O4W 1.31(3) 3_455
O3W H3D 0.85(2) .
O3W H3C 0.85(2) .
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
O3W H3C O6 0.85(2) 2.13(17) 2.859(14) 144(25)
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
N1 C1 C2 N2 0.7(7) . .
N2 C4 C5 C14 71.6(6) . .
N2 C4 C5 C10 -56.3(7) . .
N2 C4 C5 C6 -168.1(5) . .
C14 C5 C6 N4 84.2(6) . .
C10 C5 C6 N4 -151.4(5) . .
C4 C5 C6 N4 -33.7(7) . .
N3 C8 C9 N4 1.2(8) . .
C14 C5 C10 N5 -29.0(7) . .
C4 C5 C10 N5 96.0(6) . .
C6 C5 C10 N5 -152.1(5) . .
N5 C11 C12 N6 0.8(8) . .
C10 C5 C14 N8 -38.5(7) . .
C4 C5 C14 N8 -165.1(4) . .
C6 C5 C14 N8 79.9(6) . .
N8 C15 C16 N7 0.1(8) . .
O1 C18 C19 C21 2.2(8) . 5_746
O2 C18 C19 C21 -176.7(5) . 5_746
O1 C18 C19 C20 178.0(6) . .
O2 C18 C19 C20 -0.9(8) . .
C21 C19 C20 C21 -1.8(9) 5_746 .
C18 C19 C20 C21 -177.6(5) . .
C21 C19 C20 C22 -178.2(5) 5_746 .
C18 C19 C20 C22 6.0(8) . .
C19 C20 C21 C19 1.9(9) . 5_746
C22 C20 C21 C19 178.5(5) . 5_746
C21 C20 C22 O3 -83.5(6) . .
C19 C20 C22 O3 92.9(7) . .
C21 C20 C22 O4 90.7(6) . .
C19 C20 C22 O4 -92.9(6) . .
O6 C23 C24 C25 -82.2(7) . .
O5 C23 C24 C25 90.6(6) . .
O6 C23 C24 C26 92.4(7) . .
O5 C23 C24 C26 -94.7(6) . .
C26 C24 C25 C26 0.5(9) . 7_646
C23 C24 C25 C26 175.5(5) . 7_646
C25 C24 C26 C25 -0.5(8) . 7_646
C23 C24 C26 C25 -175.1(5) . 7_646
C25 C24 C26 C27 -175.7(5) . .
C23 C24 C26 C27 9.6(8) . .
C25 C26 C27 O8 -2.1(8) 7_646 .
C24 C26 C27 O8 173.0(6) . .
C25 C26 C27 O7 178.6(5) 7_646 .
C24 C26 C27 O7 -6.2(8) . .
O1 C18 O2 Zn2 -4.7(8) . .
C19 C18 O2 Zn2 174.1(3) . .
O4 Zn2 O2 C18 -67.6(5) 5_756 .
N6 Zn2 O2 C18 47.0(5) . .
N7 Zn2 O2 C18 169.1(4) 2_756 .
O3 C22 O4 Zn2 -156.6(4) . 5_756
C20 C22 O4 Zn2 29.5(7) . 5_756
O6 C23 O5 Zn1 -149.5(5) . .
C24 C23 O5 Zn1 38.1(7) . .
O7 Zn1 O5 C23 89.5(5) 7_656 .
N3 Zn1 O5 C23 -31.6(6) 6 .
N1 Zn1 O5 C23 -148.5(5) . .
O8 C27 O7 Zn1 0.5(8) . 7_656
C26 C27 O7 Zn1 179.7(4) . 7_656
N2 C3 N1 C1 -1.5(6) . .
N2 C3 N1 Zn1 170.6(4) . .
C2 C1 N1 C3 0.5(7) . .
C2 C1 N1 Zn1 -172.0(4) . .
O5 Zn1 N1 C3 67.0(5) . .
O7 Zn1 N1 C3 -168.9(5) 7_656 .
N3 Zn1 N1 C3 -59.5(5) 6 .
O5 Zn1 N1 C1 -122.3(5) . .
O7 Zn1 N1 C1 1.9(5) 7_656 .
N3 Zn1 N1 C1 111.3(5) 6 .
N1 C3 N2 C2 1.9(6) . .
N1 C3 N2 C4 177.3(5) . .
C1 C2 N2 C3 -1.5(6) . .
C1 C2 N2 C4 -176.7(5) . .
C5 C4 N2 C3 101.6(6) . .
C5 C4 N2 C2 -84.0(7) . .
N4 C7 N3 C8 0.6(7) . .
N4 C7 N3 Zn1 -169.5(4) . 6_556
C9 C8 N3 C7 -1.1(8) . .
C9 C8 N3 Zn1 168.7(5) . 6_556
N3 C7 N4 C9 0.1(7) . .
N3 C7 N4 C6 -179.6(5) . .
C8 C9 N4 C7 -0.8(7) . .
C8 C9 N4 C6 178.9(6) . .
C5 C6 N4 C7 104.3(7) . .
C5 C6 N4 C9 -75.4(8) . .
N6 C13 N5 C11 0.6(7) . .
N6 C13 N5 C10 172.8(5) . .
C12 C11 N5 C13 -0.9(8) . .
C12 C11 N5 C10 -172.3(6) . .
C5 C10 N5 C13 131.4(6) . .
C5 C10 N5 C11 -58.4(9) . .
N5 C13 N6 C12 -0.1(7) . .
N5 C13 N6 Zn2 -171.5(4) . .
C11 C12 N6 C13 -0.5(8) . .
C11 C12 N6 Zn2 171.6(5) . .
O2 Zn2 N6 C13 34.2(6) . .
O4 Zn2 N6 C13 152.4(5) 5_756 .
N7 Zn2 N6 C13 -82.3(6) 2_756 .
O2 Zn2 N6 C12 -135.9(5) . .
O4 Zn2 N6 C12 -17.7(5) 5_756 .
N7 Zn2 N6 C12 107.7(5) 2_756 .
N8 C17 N7 C16 0.2(7) . .
N8 C17 N7 Zn2 176.3(4) . 2_756
C15 C16 N7 C17 -0.2(8) . .
C15 C16 N7 Zn2 -176.1(5) . 2_756
N7 C17 N8 C15 -0.2(7) . .
N7 C17 N8 C14 -174.8(5) . .
C16 C15 N8 C17 0.0(7) . .
C16 C15 N8 C14 174.9(6) . .
C5 C14 N8 C17 -53.6(8) . .
C5 C14 N8 C15 132.6(6) . .
