#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:38:02 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179539 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500801.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_4500801
loop_
_publ_author_name
'Yao, Xiao-Qiang'
'Zhang, Ming-Dao'
'Hu, Jin-Song'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Two Porous Zinc Coordination Polymers with (10,3) Topological Features
 Based on a N-Centered Tripodal Ligand and the Conversion of a (10,3)-d
 Subnet to a (10,3)-a Subnet
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3039
_journal_paper_doi               10.1021/cg200315f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C57 H44 N14 O4 Zn2, 2(N O3), 6(H2 O)'
_chemical_formula_sum            'C57 H56 N16 O16 Zn2'
_chemical_formula_weight         1351.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.330(3)
_cell_length_b                   27.766(3)
_cell_length_c                   9.9055(11)
_cell_measurement_reflns_used    5353
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.105
_cell_measurement_theta_min      2.30
_cell_volume                     7791.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40500
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.8324
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                4838
_reflns_number_total             7664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200315f_si_002.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      pnna
_cod_database_code               4500801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
C1 C 0.43354(10) 0.55505(10) 0.5412(3) 0.0422(6) Uani 1 1 d .
H1 H 0.4139 0.5562 0.6163 0.051 Uiso 1 1 calc R
C2 C 0.47086(10) 0.58070(10) 0.5271(3) 0.0421(6) Uani 1 1 d .
H2 H 0.4832 0.6024 0.5895 0.051 Uiso 1 1 calc R
C3 C 0.46028(9) 0.53744(10) 0.3493(3) 0.0415(6) Uani 1 1 d .
H3 H 0.4636 0.5243 0.2635 0.050 Uiso 1 1 calc R
C4 C 0.42359(9) 0.40249(9) 0.2749(2) 0.0388(6) Uani 1 1 d .
H4 H 0.4419 0.4215 0.2181 0.047 Uiso 1 1 calc R
C5 C 0.42859(9) 0.35471(10) 0.2902(2) 0.0391(6) Uani 1 1 d .
H5 H 0.4507 0.3350 0.2481 0.047 Uiso 1 1 calc R
C6 C 0.37053(9) 0.38248(9) 0.4198(3) 0.0402(6) Uani 1 1 d .
H6 H 0.3461 0.3843 0.4823 0.048 Uiso 1 1 calc R
C7 C 0.30071(9) 0.53952(9) 0.2061(3) 0.0414(6) Uani 1 1 d .
H7 H 0.2805 0.5456 0.2782 0.050 Uiso 1 1 calc R
C8 C 0.35989(9) 0.51499(10) 0.0895(2) 0.0440(6) Uani 1 1 d .
H8 H 0.3884 0.5007 0.0656 0.053 Uiso 1 1 calc R
C9 C 0.33124(9) 0.53892(10) 0.0011(3) 0.0431(6) Uani 1 1 d .
H9 H 0.3361 0.5440 -0.0907 0.052 Uiso 1 1 calc R
C10 C 0.52884(5) 0.59142(5) 0.33492(16) 0.0399(6) Uani 1 1 d G
C11 C 0.53483(5) 0.64106(5) 0.34086(15) 0.0390(6) Uani 1 1 d G
H11 H 0.5145 0.6597 0.3928 0.047 Uiso 1 1 calc R
C12 C 0.57121(6) 0.66283(4) 0.26915(16) 0.0415(6) Uani 1 1 d G
H12 H 0.5752 0.6960 0.2731 0.050 Uiso 1 1 calc R
C13 C 0.60160(5) 0.63495(5) 0.19148(16) 0.0386(6) Uani 1 1 d G
C14 C 0.59561(5) 0.58531(5) 0.18554(16) 0.0422(6) Uani 1 1 d G
H14 H 0.6159 0.5667 0.1336 0.051 Uiso 1 1 calc R
C15 C 0.55923(6) 0.56354(4) 0.25726(17) 0.0415(6) Uani 1 1 d G
H15 H 0.5552 0.5303 0.2533 0.050 Uiso 1 1 calc R
C16 C 0.38630(9) 0.29315(9) 0.4352(2) 0.0378(6) Uani 1 1 d .
C17 C 0.42205(9) 0.26203(10) 0.4397(2) 0.0387(6) Uani 1 1 d .
H17 H 0.4512 0.2701 0.4027 0.046 Uiso 1 1 calc R
C18 C 0.41547(9) 0.21685(9) 0.5009(2) 0.0393(6) Uani 1 1 d .
H18 H 0.4406 0.1954 0.5064 0.047 Uiso 1 1 calc R
C19 C 0.37204(9) 0.20400(10) 0.5528(2) 0.0410(6) Uani 1 1 d .
C20 C 0.33465(9) 0.23659(9) 0.5435(2) 0.0401(6) Uani 1 1 d .
H20 H 0.3048 0.2276 0.5730 0.048 Uiso 1 1 calc R
C21 C 0.34182(9) 0.28227(9) 0.4908(2) 0.0400(6) Uani 1 1 d .
H21 H 0.3178 0.3051 0.4921 0.048 Uiso 1 1 calc R
C22 C 0.25286(9) 0.58057(10) 0.0329(3) 0.0408(6) Uani 1 1 d .
C23 C 0.22195(9) 0.59918(10) 0.1214(3) 0.0450(7) Uani 1 1 d .
H23 H 0.2260 0.5957 0.2141 0.054 Uiso 1 1 calc R
C24 C 0.18349(9) 0.62401(10) 0.0674(2) 0.0411(6) Uani 1 1 d .
H24 H 0.1613 0.6361 0.1276 0.049 Uiso 1 1 calc R
C25 C 0.17622(9) 0.63165(9) -0.0623(2) 0.0391(6) Uani 1 1 d .
C26 C 0.20681(10) 0.61218(10) -0.1444(3) 0.0440(6) Uani 1 1 d .
H26 H 0.2004 0.6136 -0.2364 0.053 Uiso 1 1 calc R
C27 C 0.24693(10) 0.59017(10) -0.1058(3) 0.0447(6) Uani 1 1 d .
H27 H 0.2699 0.5816 -0.1684 0.054 Uiso 1 1 calc R
C28 C 0.29047(11) 0.48706(11) 0.5294(3) 0.0459(7) Uani 1 1 d .
C29 C 0.2500 0.5000 0.6217(4) 0.0421(8) Uani 1 2 d S
H29A H 0.2583 0.5271 0.6787 0.050 Uiso 0.50 1 calc PR
H29B H 0.2417 0.4729 0.6787 0.050 Uiso 0.50 1 calc PR
N1 N 0.42626(8) 0.52565(8) 0.4311(2) 0.0407(5) Uani 1 1 d .
N2 N 0.48962(8) 0.56980(8) 0.3992(2) 0.0396(5) Uani 1 1 d .
N3 N 0.63695(8) 0.65863(8) 0.11201(19) 0.0414(5) Uani 1 1 d .
N4 N 0.38791(7) 0.41927(8) 0.3544(2) 0.0385(5) Uani 1 1 d .
N5 N 0.39344(7) 0.34053(8) 0.38336(19) 0.0383(5) Uani 1 1 d .
N6 N 0.34225(8) 0.51463(8) 0.2136(2) 0.0425(5) Uani 1 1 d .
N7 N 0.29366(8) 0.55381(8) 0.0784(2) 0.0398(5) Uani 1 1 d .
N8 N 0.55520(9) 0.33105(10) 0.1540(2) 0.0537(6) Uani 1 1 d .
O1 O 0.28591(7) 0.45497(7) 0.44265(18) 0.0458(5) Uani 1 1 d .
O2 O 0.32531(8) 0.50334(7) 0.55069(19) 0.0473(5) Uani 1 1 d .
O3 O 0.53632(8) 0.36502(8) 0.0936(2) 0.0595(6) Uani 1 1 d .
O4 O 0.59777(7) 0.32533(7) 0.14403(18) 0.0533(5) Uani 1 1 d .
O5 O 0.53118(7) 0.30125(7) 0.21143(19) 0.0536(5) Uani 1 1 d .
O1W O 0.52226(16) 0.98772(16) 0.5594(4) 0.0415(10) Uani 0.40 1 d P
H1WA H 0.5249 1.0055 0.4900 0.050 Uiso 0.40 1 d PR
H1WD H 0.5161 0.9578 0.5581 0.050 Uiso 0.40 1 d PR
O2W O 0.92226(19) 0.81324(18) 0.9778(5) 0.0572(13) Uani 0.40 1 d P
H2WA H 0.9414 0.8362 0.9929 0.086 Uiso 0.40 1 d PR
H2WC H 0.9337 0.7947 0.9177 0.086 Uiso 0.40 1 d PR
O3W O 0.23794(16) 0.28140(18) 0.6736(5) 0.0523(12) Uani 0.40 1 d P
H3WB H 0.2155 0.2907 0.7243 0.078 Uiso 0.40 1 d PR
H3WC H 0.2291 0.2824 0.5916 0.078 Uiso 0.40 1 d PR
O4W O 0.16289(18) 0.38863(19) 0.5650(5) 0.0550(13) Uani 0.40 1 d P
H4WB H 0.1617 0.4092 0.6285 0.066 Uiso 0.40 1 d PR
H4WC H 0.1747 0.4016 0.4950 0.066 Uiso 0.40 1 d PR
O5W O 0.27815(18) 0.79482(19) 0.2081(4) 0.0553(13) Uani 0.40 1 d P
H5WD H 0.2955 0.7703 0.2216 0.066 Uiso 0.40 1 d PR
H5WC H 0.2924 0.8144 0.1562 0.083 Uiso 0.40 1 d PR
O6W O 0.2890(2) 0.8136(3) 0.4420(7) 0.0597(19) Uani 0.30 1 d P
H6WA H 0.2977 0.8426 0.4308 0.072 Uiso 0.30 1 d PR
H6WB H 0.2632 0.8130 0.4855 0.072 Uiso 0.30 1 d PR
O7W O 0.5536(2) 0.2893(2) 0.8479(6) 0.0566(18) Uani 0.30 1 d P
H7WA H 0.5630 0.2905 0.9293 0.068 Uiso 0.30 1 d PR
H7WC H 0.5770 0.2847 0.7960 0.068 Uiso 0.30 1 d PR
O8W O 0.61234(18) 0.13913(18) 0.6645(4) 0.0527(12) Uani 0.40 1 d P
H8WB H 0.5907 0.1180 0.6592 0.063 Uiso 0.40 1 d PR
H8WC H 0.6324 0.1346 0.6019 0.063 Uiso 0.40 1 d PR
Zn1 Zn 0.368504(11) 0.487442(11) 0.38402(3) 0.04308(10) Uani 1 1 d .
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
C2 C1 N1 111.5(2) . .
C2 C1 H1 124.2 . .
N1 C1 H1 124.2 . .
C1 C2 N2 106.8(3) . .
C1 C2 H2 126.6 . .
N2 C2 H2 126.6 . .
N1 C3 N2 113.9(2) . .
N1 C3 H3 123.1 . .
N2 C3 H3 123.1 . .
C5 C4 N4 110.6(2) . .
C5 C4 H4 124.7 . .
N4 C4 H4 124.7 . .
C4 C5 N5 105.9(2) . .
C4 C5 H5 127.0 . .
N5 C5 H5 127.0 . .
N4 C6 N5 110.6(2) . .
N4 C6 H6 124.7 . .
N5 C6 H6 124.7 . .
N7 C7 N6 109.2(2) . .
N7 C7 H7 125.4 . .
N6 C7 H7 125.4 . .
N6 C8 C9 112.0(2) . .
N6 C8 H8 124.0 . .
C9 C8 H8 124.0 . .
C8 C9 N7 104.4(2) . .
C8 C9 H9 127.8 . .
N7 C9 H9 127.8 . .
C11 C10 C15 120.0 . .
C11 C10 N2 119.85(13) . .
C15 C10 N2 119.96(13) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 N3 118.76(13) . .
C14 C13 N3 121.12(13) . .
C13 C14 C15 120.0 . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C17 C16 C21 121.9(2) . .
C17 C16 N5 120.2(2) . .
C21 C16 N5 117.7(2) . .
C16 C17 C18 119.5(2) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.6(2) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.0(2) . .
C18 C19 N3 123.1(2) . 7_656
C20 C19 N3 117.9(2) . 7_656
C21 C20 C19 120.4(2) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C16 118.3(2) . .
C20 C21 H21 120.8 . .
C16 C21 H21 120.8 . .
C23 C22 C27 119.1(2) . .
C23 C22 N7 121.0(2) . .
C27 C22 N7 119.7(2) . .
C22 C23 C24 116.7(2) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
C25 C24 C23 125.1(2) . .
C25 C24 H24 117.5 . .
C23 C24 H24 117.5 . .
C26 C25 C24 115.9(2) . .
C26 C25 N3 121.3(2) . 6
C24 C25 N3 122.8(2) . 6
C25 C26 C27 124.9(3) . .
C25 C26 H26 117.6 . .
C27 C26 H26 117.6 . .
C26 C27 C22 117.6(2) . .
C26 C27 H27 121.2 . .
C22 C27 H27 121.2 . .
O2 C28 O1 121.1(3) . .
O2 C28 C29 117.7(3) . .
O1 C28 C29 120.6(3) . .
C28 C29 C28 105.5(3) . 2_565
C28 C29 H29A 110.6 . .
C28 C29 H29A 110.6 2_565 .
C28 C29 H29B 110.6 . .
C28 C29 H29B 110.6 2_565 .
H29A C29 H29B 108.8 . .
C3 N1 C1 103.5(2) . .
C3 N1 Zn1 126.37(19) . .
C1 N1 Zn1 128.30(17) . .
C3 N2 C2 104.2(2) . .
C3 N2 C10 128.0(2) . .
C2 N2 C10 127.6(2) . .
C19 N3 C25 117.7(2) 7_665 6_655
C19 N3 C13 120.7(2) 7_665 .
C25 N3 C13 119.5(2) 6_655 .
C6 N4 C4 107.4(2) . .
C6 N4 Zn1 124.44(17) . .
C4 N4 Zn1 127.90(17) . .
C6 N5 C5 105.5(2) . .
C6 N5 C16 128.1(2) . .
C5 N5 C16 126.3(2) . .
C8 N6 C7 105.7(2) . .
C8 N6 Zn1 130.30(18) . .
C7 N6 Zn1 123.97(17) . .
C7 N7 C9 108.7(2) . .
C7 N7 C22 124.4(2) . .
C9 N7 C22 126.9(2) . .
O5 N8 O4 120.3(2) . .
O5 N8 O3 120.2(2) . .
O4 N8 O3 119.1(2) . .
C28 O2 Zn1 106.5(2) . .
H1WA O1W H1WD 125.1 . .
H2WA O2W H2WC 109.5 . .
H3WB O3W H3WC 109.5 . .
H4WB O4W H4WC 109.5 . .
H5WD O5W H5WC 109.5 . .
H6WA O6W H6WB 109.4 . .
H7WA O7W H7WC 109.5 . .
H8WB O8W H8WC 109.5 . .
N4 Zn1 N6 109.74(9) . .
N4 Zn1 N1 108.17(9) . .
N6 Zn1 N1 107.52(9) . .
N4 Zn1 O2 118.42(8) . .
N6 Zn1 O2 111.62(8) . .
N1 Zn1 O2 100.45(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.282(4) .
C1 N1 1.378(3) .
C1 H1 0.9300 .
C2 N2 1.407(3) .
C2 H2 0.9300 .
C3 N1 1.301(3) .
C3 N2 1.320(4) .
C3 H3 0.9300 .
C4 C5 1.343(4) .
C4 N4 1.363(3) .
C4 H4 0.9300 .
C5 N5 1.414(3) .
C5 H5 0.9300 .
C6 N4 1.306(3) .
C6 N5 1.381(3) .
C6 H6 0.9300 .
C7 N7 1.341(3) .
C7 N6 1.367(3) .
C7 H7 0.9300 .
C8 N6 1.327(3) .
C8 C9 1.367(3) .
C8 H8 0.9300 .
C9 N7 1.375(3) .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C10 N2 1.414(2) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 N3 1.434(2) .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.332(3) .
C16 C21 1.408(3) .
C16 N5 1.426(3) .
C17 C18 1.406(3) .
C17 H17 0.9300 .
C18 C19 1.380(4) .
C18 H18 0.9300 .
C19 C20 1.396(3) .
C19 N3 1.413(3) 7_656
C20 C21 1.387(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.342(3) .
C22 C27 1.410(4) .
C22 N7 1.446(3) .
C23 C24 1.396(4) .
C23 H23 0.9300 .
C24 C25 1.318(3) .
C24 H24 0.9300 .
C25 C26 1.305(3) .
C25 N3 1.429(3) 6
C26 C27 1.346(4) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O2 1.106(3) .
C28 O1 1.245(4) .
C28 C29 1.510(3) .
C29 C28 1.510(3) 2_565
C29 H29A 0.9700 .
C29 H29B 0.9700 .
N1 Zn1 2.005(2) .
N3 C19 1.413(3) 7_665
N3 C25 1.429(3) 6_655
N4 Zn1 1.993(2) .
N6 Zn1 1.993(2) .
N8 O5 1.213(3) .
N8 O4 1.221(3) .
N8 O3 1.239(3) .
O2 Zn1 2.1018(19) .
O1W H1WA 0.8501 .
O1W H1WD 0.8501 .
O2W H2WA 0.8497 .
O2W H2WC 0.8500 .
O3W H3WB 0.8499 .
O3W H3WC 0.8501 .
O4W H4WB 0.8500 .
O4W H4WC 0.8500 .
O5W H5WD 0.8500 .
O5W H5WC 0.8501 .
O6W H6WA 0.8503 .
O6W H6WB 0.8501 .
O7W H7WA 0.8500 .
O7W H7WC 0.8498 .
O8W H8WB 0.8502 .
O8W H8WC 0.8501 .
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 2.0(3) . .
N4 C4 C5 N5 0.9(3) . .
N6 C8 C9 N7 -0.2(3) . .
C15 C10 C11 C12 0.0 . .
N2 C10 C11 C12 -174.97(18) . .
C10 C11 C12 C13 0.0 . .
C11 C12 C13 C14 0.0 . .
C11 C12 C13 N3 176.17(17) . .
C12 C13 C14 C15 0.0 . .
N3 C13 C14 C15 -176.08(18) . .
C13 C14 C15 C10 0.0 . .
C11 C10 C15 C14 0.0 . .
N2 C10 C15 C14 174.96(18) . .
C21 C16 C17 C18 0.4(4) . .
N5 C16 C17 C18 174.9(2) . .
C16 C17 C18 C19 1.8(4) . .
C17 C18 C19 C20 0.0(4) . .
C17 C18 C19 N3 178.2(2) . 7_656
C18 C19 C20 C21 -4.0(4) . .
N3 C19 C20 C21 177.7(2) 7_656 .
C19 C20 C21 C16 6.0(4) . .
C17 C16 C21 C20 -4.2(4) . .
N5 C16 C21 C20 -178.9(2) . .
C27 C22 C23 C24 4.9(4) . .
N7 C22 C23 C24 -179.4(2) . .
C22 C23 C24 C25 -2.2(5) . .
C23 C24 C25 C26 3.2(5) . .
C23 C24 C25 N3 -178.0(3) . 6
C24 C25 C26 C27 -7.7(4) . .
N3 C25 C26 C27 173.5(3) 6 .
C25 C26 C27 C22 10.7(5) . .
C23 C22 C27 C26 -8.9(4) . .
N7 C22 C27 C26 175.4(3) . .
O2 C28 C29 C28 132.1(3) . 2_565
O1 C28 C29 C28 -56.1(2) . 2_565
N2 C3 N1 C1 2.9(3) . .
N2 C3 N1 Zn1 168.32(17) . .
C2 C1 N1 C3 -3.0(3) . .
C2 C1 N1 Zn1 -168.01(19) . .
N1 C3 N2 C2 -1.8(3) . .
N1 C3 N2 C10 -177.4(2) . .
C1 C2 N2 C3 -0.2(3) . .
C1 C2 N2 C10 175.4(2) . .
C11 C10 N2 C3 132.5(2) . .
C15 C10 N2 C3 -42.5(3) . .
C11 C10 N2 C2 -42.1(3) . .
C15 C10 N2 C2 142.9(2) . .
C12 C13 N3 C19 -34.1(3) . 7_665
C14 C13 N3 C19 142.06(19) . 7_665
C12 C13 N3 C25 162.60(16) . 6_655
C14 C13 N3 C25 -21.3(3) . 6_655
N5 C6 N4 C4 -1.3(3) . .
N5 C6 N4 Zn1 -175.75(16) . .
C5 C4 N4 C6 0.2(3) . .
C5 C4 N4 Zn1 174.41(18) . .
N4 C6 N5 C5 1.8(3) . .
N4 C6 N5 C16 177.4(2) . .
C4 C5 N5 C6 -1.6(3) . .
C4 C5 N5 C16 -177.2(2) . .
C17 C16 N5 C6 -149.3(3) . .
C21 C16 N5 C6 25.4(4) . .
C17 C16 N5 C5 25.3(4) . .
C21 C16 N5 C5 -159.9(2) . .
C9 C8 N6 C7 -0.4(3) . .
C9 C8 N6 Zn1 -177.9(2) . .
N7 C7 N6 C8 0.8(3) . .
N7 C7 N6 Zn1 178.59(18) . .
N6 C7 N7 C9 -1.0(3) . .
N6 C7 N7 C22 179.2(2) . .
C8 C9 N7 C7 0.7(3) . .
C8 C9 N7 C22 -179.5(3) . .
C23 C22 N7 C7 9.8(4) . .
C27 C22 N7 C7 -174.5(3) . .
C23 C22 N7 C9 -170.0(3) . .
C27 C22 N7 C9 5.7(4) . .
O1 C28 O2 Zn1 18.3(3) . .
C29 C28 O2 Zn1 -169.88(17) . .
C6 N4 Zn1 N6 -119.7(2) . .
C4 N4 Zn1 N6 67.0(2) . .
C6 N4 Zn1 N1 123.3(2) . .
C4 N4 Zn1 N1 -50.0(2) . .
C6 N4 Zn1 O2 10.0(2) . .
C4 N4 Zn1 O2 -163.2(2) . .
C8 N6 Zn1 N4 -51.0(3) . .
C7 N6 Zn1 N4 131.9(2) . .
C8 N6 Zn1 N1 66.5(3) . .
C7 N6 Zn1 N1 -110.7(2) . .
C8 N6 Zn1 O2 175.7(2) . .
C7 N6 Zn1 O2 -1.5(3) . .
C3 N1 Zn1 N4 71.6(2) . .
C1 N1 Zn1 N4 -126.6(2) . .
C3 N1 Zn1 N6 -46.9(2) . .
C1 N1 Zn1 N6 114.9(2) . .
C3 N1 Zn1 O2 -163.7(2) . .
C1 N1 Zn1 O2 -1.9(2) . .
C28 O2 Zn1 N4 -68.8(2) . .
C28 O2 Zn1 N6 60.1(2) . .
C28 O2 Zn1 N1 173.8(2) . .
