#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:39:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180348 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201739.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_7201739
loop_
_publ_author_name
'Liu, Ying-Ying'
'Ma, Jian-Fang'
'Yang, Jin'
'Ma, Ji-Cheng'
'Ping, Guang-Ju'
_publ_section_title
;
 Structures of metal-organic networks based on flexible
 1,1′-(1,4-butanediyl)bis(imidazole-2-phenyl) ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              565
_journal_paper_doi               10.1039/b714399k
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C30 H26 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C30 H28 N4 O5 Zn'
_chemical_formula_weight         589.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.595(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2794(8)
_cell_length_b                   18.8728(14)
_cell_length_c                   15.7393(12)
_cell_measurement_reflns_used    2662
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      1.7
_cell_volume                     3019.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.70
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1974
_refine_ls_R_factor_gt           0.0640
_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)+(0.0704P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                3062
_reflns_number_total             7332
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b714399k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7201739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73809(6) 0.05707(2) 0.74980(4) 0.0611(2) Uani 1 1 d . . .
C1 C 0.7847(5) 0.2206(2) 0.9345(3) 0.0609(13) Uani 1 1 d . . .
C2 C 0.7196(5) 0.2624(2) 0.9894(3) 0.0675(14) Uani 1 1 d . . .
H2 H 0.6307 0.2550 0.9918 0.081 Uiso 1 1 calc R . .
C3 C 0.7875(6) 0.3141(2) 1.0395(3) 0.0646(14) Uani 1 1 d . . .
C4 C 0.9172(7) 0.3252(3) 1.0352(3) 0.0796(16) Uani 1 1 d . . .
H4 H 0.9624 0.3606 1.0686 0.096 Uiso 1 1 calc R . .
C5 C 0.9834(6) 0.2846(3) 0.9815(4) 0.0853(17) Uani 1 1 d . . .
H5 H 1.0717 0.2930 0.9782 0.102 Uiso 1 1 calc R . .
C6 C 0.9164(6) 0.2320(3) 0.9336(3) 0.0759(15) Uani 1 1 d . . .
H6 H 0.9611 0.2032 0.8997 0.091 Uiso 1 1 calc R . .
C7 C 0.7101(7) 0.1662(3) 0.8766(4) 0.0739(15) Uani 1 1 d . . .
C8 C 0.7200(8) 0.3543(3) 1.1048(4) 0.0831(17) Uani 1 1 d . . .
C9 C 0.5415(5) -0.0544(2) 0.7700(3) 0.0657(13) Uani 1 1 d . . .
C10 C 0.4193(6) -0.0625(3) 0.6441(4) 0.0827(16) Uani 1 1 d . . .
H10 H 0.3582 -0.0777 0.5982 0.099 Uiso 1 1 calc R . .
C11 C 0.5001(5) -0.0050(3) 0.6448(4) 0.0729(14) Uani 1 1 d . . .
H11 H 0.5035 0.0259 0.5992 0.087 Uiso 1 1 calc R . .
C12 C 0.5990(5) -0.0694(3) 0.8586(4) 0.0687(14) Uani 1 1 d . . .
C13 C 0.6130(6) -0.0149(3) 0.9172(4) 0.0870(17) Uani 1 1 d . . .
H13 H 0.5804 0.0299 0.9013 0.104 Uiso 1 1 calc R . .
C14 C 0.6761(8) -0.0269(6) 1.0005(6) 0.129(3) Uani 1 1 d . . .
H14 H 0.6874 0.0102 1.0398 0.155 Uiso 1 1 calc R . .
C15 C 0.7223(9) -0.0940(8) 1.0253(7) 0.156(4) Uani 1 1 d . . .
H15 H 0.7638 -0.1019 1.0811 0.187 Uiso 1 1 calc R . .
C16 C 0.7065(8) -0.1489(5) 0.9668(7) 0.124(3) Uani 1 1 d . . .
H16 H 0.7362 -0.1941 0.9833 0.149 Uiso 1 1 calc R . .
C17 C 0.6474(6) -0.1369(3) 0.8850(5) 0.0928(18) Uani 1 1 d . . .
H17 H 0.6387 -0.1740 0.8457 0.111 Uiso 1 1 calc R . .
C18 C -0.1108(5) -0.0802(2) 0.7529(3) 0.0595(12) Uani 1 1 d . . .
C19 C 0.0095(5) -0.0860(3) 0.8787(4) 0.0827(16) Uani 1 1 d . . .
H19 H 0.0650 -0.1022 0.9269 0.099 Uiso 1 1 calc R A .
C20 C -0.0472(5) -0.0207(3) 0.8681(3) 0.0759(15) Uani 1 1 d . . .
H20 H -0.0361 0.0159 0.9082 0.091 Uiso 1 1 calc R . .
C27 C 0.3724(5) -0.1540(2) 0.7507(4) 0.0847(17) Uani 1 1 d . . .
H27A H 0.4085 -0.1651 0.8097 0.102 Uiso 1 1 calc R . .
H27B H 0.3858 -0.1948 0.7157 0.102 Uiso 1 1 calc R . .
C28 C 0.2290(5) -0.1406(2) 0.7453(4) 0.0779(16) Uani 1 1 d . . .
H28A H 0.1900 -0.1381 0.6853 0.093 Uiso 1 1 calc R . .
H28B H 0.2158 -0.0951 0.7713 0.093 Uiso 1 1 calc R . .
C29 C 0.1594(5) -0.1974(2) 0.7896(4) 0.0789(16) Uani 1 1 d . A .
H29A H 0.1804 -0.2428 0.7660 0.095 Uiso 1 1 calc R . .
H29B H 0.1974 -0.1974 0.8498 0.095 Uiso 1 1 calc R . .
C30 C 0.0174(6) -0.1938(2) 0.7852(4) 0.0892(18) Uani 1 1 d . . .
H30A H -0.0097 -0.2278 0.8253 0.107 Uiso 1 1 calc R A .
H30B H -0.0233 -0.2074 0.7279 0.107 Uiso 1 1 calc R . .
N1 N 0.5747(4) -0.00056(19) 0.7236(3) 0.0636(10) Uani 1 1 d . . .
N2 N 0.4445(4) -0.0930(2) 0.7219(3) 0.0707(11) Uani 1 1 d . . .
N3 N -0.0310(4) -0.1227(2) 0.8050(3) 0.0688(11) Uani 1 1 d . A .
N4 N -0.1229(4) -0.01739(18) 0.7890(3) 0.0598(10) Uani 1 1 d . . .
O1 O 0.7802(4) 0.12480(17) 0.8398(2) 0.0870(12) Uani 1 1 d . . .
O2 O 0.5897(5) 0.1641(2) 0.8693(3) 0.1020(13) Uani 1 1 d . . .
O3 O 0.7921(5) 0.39882(18) 1.1499(2) 0.0965(13) Uani 1 1 d . . .
O4 O 0.6055(5) 0.3398(2) 1.1133(3) 0.1147(16) Uani 1 1 d . . .
C21 C -0.1841(14) -0.1038(6) 0.6713(7) 0.068(3) Uani 0.76(2) 1 d P A 1
C22 C -0.2624(10) -0.1659(6) 0.6659(9) 0.083(3) Uani 0.76(2) 1 d P A 1
H22 H -0.2658 -0.1946 0.7135 0.099 Uiso 0.76(2) 1 calc PR A 1
C23 C -0.3344(10) -0.1819(8) 0.5852(11) 0.115(5) Uani 0.76(2) 1 d P A 1
H23 H -0.3917 -0.2203 0.5780 0.138 Uiso 0.76(2) 1 calc PR A 1
C24 C -0.316(2) -0.1346(11) 0.5103(12) 0.141(12) Uani 0.76(2) 1 d P A 1
H24 H -0.3589 -0.1459 0.4558 0.169 Uiso 0.76(2) 1 calc PR A 1
C25 C -0.2435(18) -0.0804(10) 0.5193(8) 0.149(10) Uani 0.76(2) 1 d P A 1
H25 H -0.2385 -0.0518 0.4718 0.179 Uiso 0.76(2) 1 calc PR A 1
C26 C -0.1704(13) -0.0618(6) 0.5988(6) 0.081(4) Uani 0.76(2) 1 d P A 1
H26 H -0.1143 -0.0229 0.6035 0.097 Uiso 0.76(2) 1 calc PR A 1
C21' C -0.153(4) -0.090(2) 0.655(3) 0.053(10) Uiso 0.24(2) 1 d P A 2
C22' C -0.260(3) -0.1453(18) 0.627(2) 0.070(10) Uiso 0.24(2) 1 d P A 2
H22' H -0.2888 -0.1732 0.6692 0.083 Uiso 0.24(2) 1 calc PR A 2
C23' C -0.319(4) -0.156(2) 0.539(3) 0.056(10) Uiso 0.24(2) 1 d P A 2
H23' H -0.3823 -0.1901 0.5202 0.068 Uiso 0.24(2) 1 calc PR A 2
C24' C -0.254(4) -0.100(2) 0.479(3) 0.106(15) Uiso 0.24(2) 1 d PD A 2
H24' H -0.2899 -0.0987 0.4208 0.128 Uiso 0.24(2) 1 calc PR A 2
C25' C -0.150(5) -0.052(2) 0.505(2) 0.107(3) Uiso 0.24(2) 1 d PD A 2
H25' H -0.1144 -0.0252 0.4643 0.128 Uiso 0.24(2) 1 calc PR A 2
C26' C -0.099(4) -0.044(2) 0.595(2) 0.100(17) Uiso 0.24(2) 1 d PD A 2
H26' H -0.0344 -0.0102 0.6139 0.120 Uiso 0.24(2) 1 calc PR A 2
O1W O 0.4063(6) 0.1865(4) 0.7224(4) 0.166(2) Uani 1 1 d D . .
H1A H 0.473(8) 0.183(6) 0.689(5) 0.249 Uiso 1 1 d D . .
H1B H 0.448(9) 0.194(6) 0.775(3) 0.249 Uiso 1 1 d 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
_geom_angle_publ_flag
O1 Zn1 O3 104.75(16) . 4_565 ?
O1 Zn1 N1 127.58(16) . . ?
O3 Zn1 N1 113.76(18) 4_565 . ?
O1 Zn1 N4 99.57(16) . 1_655 ?
O3 Zn1 N4 105.68(16) 4_565 1_655 ?
N1 Zn1 N4 102.59(15) . 1_655 ?
C6 C1 C2 118.6(5) . . ?
C6 C1 C7 120.9(5) . . ?
C2 C1 C7 120.5(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C8 120.4(5) . . ?
C2 C3 C8 119.7(6) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O2 C7 O1 125.1(5) . . ?
O2 C7 C1 119.6(5) . . ?
O1 C7 C1 115.3(5) . . ?
O4 C8 O3 125.1(6) . . ?
O4 C8 C3 120.0(6) . . ?
O3 C8 C3 114.9(6) . . ?
N1 C9 N2 109.2(5) . . ?
N1 C9 C12 125.1(5) . . ?
N2 C9 C12 125.7(5) . . ?
N2 C10 C11 107.4(5) . . ?
N2 C10 H10 126.3 . . ?
C11 C10 H10 126.3 . . ?
N1 C11 C10 108.4(5) . . ?
N1 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
C13 C12 C17 118.8(6) . . ?
C13 C12 C9 118.9(5) . . ?
C17 C12 C9 122.2(5) . . ?
C12 C13 C14 119.8(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.8(10) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.9(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 121.3(7) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
N4 C18 N3 111.2(5) . . ?
N4 C18 C21 125.5(6) . . ?
N3 C18 C21 123.1(6) . . ?
N4 C18 C21' 120.4(16) . . ?
N3 C18 C21' 126.2(16) . . ?
C20 C19 N3 106.6(5) . . ?
C20 C19 H19 126.7 . . ?
N3 C19 H19 126.7 . . ?
C19 C20 N4 109.1(5) . . ?
C19 C20 H20 125.4 . . ?
N4 C20 H20 125.4 . . ?
N2 C27 C28 112.9(4) . . ?
N2 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N2 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 112.7(4) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 119.0(5) . . ?
C30 C29 H29A 107.6 . . ?
C28 C29 H29A 107.6 . . ?
C30 C29 H29B 107.6 . . ?
C28 C29 H29B 107.6 . . ?
H29A C29 H29B 107.0 . . ?
C29 C30 N3 113.5(4) . . ?
C29 C30 H30A 108.9 . . ?
N3 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
N3 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C9 N1 C11 107.4(4) . . ?
C9 N1 Zn1 125.7(4) . . ?
C11 N1 Zn1 124.4(3) . . ?
C10 N2 C9 107.6(4) . . ?
C10 N2 C27 125.3(5) . . ?
C9 N2 C27 127.0(5) . . ?
C18 N3 C19 107.3(4) . . ?
C18 N3 C30 127.5(5) . . ?
C19 N3 C30 124.9(5) . . ?
C18 N4 C20 105.8(4) . . ?
C18 N4 Zn1 126.4(3) . 1_455 ?
C20 N4 Zn1 125.9(3) . 1_455 ?
C7 O1 Zn1 132.4(4) . . ?
C8 O3 Zn1 121.8(4) . 4_566 ?
C22 C21 C26 122.6(11) . . ?
C22 C21 C18 121.3(9) . . ?
C26 C21 C18 116.0(10) . . ?
C23 C22 C21 116.8(11) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C24 117.7(11) . . ?
C22 C23 H23 121.1 . . ?
C24 C23 H23 121.1 . . ?
C25 C24 C23 122.2(16) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 122.1(19) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 118.3(13) . . ?
C25 C26 H26 120.8 . . ?
C21 C26 H26 120.8 . . ?
C26' C21' C22' 123(4) . . ?
C26' C21' C18 119(3) . . ?
C22' C21' C18 117(3) . . ?
C23' C22' C21' 124(3) . . ?
C23' C22' H22' 118.0 . . ?
C21' C22' H22' 118.0 . . ?
C22' C23' C24' 108(3) . . ?
C22' C23' H23' 125.8 . . ?
C24' C23' H23' 125.8 . . ?
C23' C24' C25' 127(4) . . ?
C23' C24' H24' 116.5 . . ?
C25' C24' H24' 116.5 . . ?
C26' C25' C24' 120(4) . . ?
C26' C25' H25' 119.9 . . ?
C24' C25' H25' 119.9 . . ?
C25' C26' C21' 117(4) . . ?
C25' C26' H26' 121.5 . . ?
C21' C26' H26' 121.5 . . ?
H1A O1W H1B 105(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.909(3) . ?
Zn1 O3 1.933(3) 4_565 ?
Zn1 N1 1.992(4) . ?
Zn1 N4 2.033(4) 1_655 ?
C1 C6 1.373(7) . ?
C1 C2 1.410(6) . ?
C1 C7 1.506(7) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.361(7) . ?
C3 C8 1.525(7) . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.227(6) . ?
C7 O1 1.261(6) . ?
C8 O4 1.235(7) . ?
C8 O3 1.265(7) . ?
C9 N1 1.325(6) . ?
C9 N2 1.368(6) . ?
C9 C12 1.459(7) . ?
C10 N2 1.342(7) . ?
C10 C11 1.365(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.360(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(7) . ?
C12 C17 1.407(7) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N4 1.329(5) . ?
C18 N3 1.338(6) . ?
C18 C21 1.457(13) . ?
C18 C21' 1.55(4) . ?
C19 C20 1.363(7) . ?
C19 N3 1.363(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.367(6) . ?
C20 H20 0.9300 . ?
C27 N2 1.476(6) . ?
C27 C28 1.486(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.515(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.453(7) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.481(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
N4 Zn1 2.033(4) 1_455 ?
O3 Zn1 1.933(3) 4_566 ?
C21 C22 1.416(16) . ?
C21 C26 1.415(15) . ?
C22 C23 1.405(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.51(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.26(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.404(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C21' C26' 1.46(5) . ?
C21' C22' 1.53(6) . ?
C22' C23' 1.44(6) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.64(5) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.42(2) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.441(19) . ?
C25' H25' 0.9300 . ?
C26' H26' 0.9300 . ?
O1W H1A 0.93(4) . ?
O1W H1B 0.89(4) . ?
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
_geom_hbond_site_symmetry_A
O1W H1A O4 0.93(4) 1.98(4) 2.905(8) 171(10) 4_565
O1W H1B O2 0.89(4) 1.99(7) 2.788(8) 148(10) .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(7) . . . . ?
C7 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C8 -174.3(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C8 C3 C4 C5 174.2(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 C1 2.9(8) . . . . ?
C2 C1 C6 C5 -3.0(7) . . . . ?
C7 C1 C6 C5 175.4(5) . . . . ?
C6 C1 C7 O2 -169.4(5) . . . . ?
C2 C1 C7 O2 8.9(8) . . . . ?
C6 C1 C7 O1 11.8(7) . . . . ?
C2 C1 C7 O1 -169.9(4) . . . . ?
C4 C3 C8 O4 -174.0(6) . . . . ?
C2 C3 C8 O4 0.9(8) . . . . ?
C4 C3 C8 O3 2.5(7) . . . . ?
C2 C3 C8 O3 177.4(5) . . . . ?
N2 C10 C11 N1 0.0(6) . . . . ?
N1 C9 C12 C13 46.7(7) . . . . ?
N2 C9 C12 C13 -132.6(5) . . . . ?
N1 C9 C12 C17 -129.6(5) . . . . ?
N2 C9 C12 C17 51.0(7) . . . . ?
C17 C12 C13 C14 1.1(8) . . . . ?
C9 C12 C13 C14 -175.4(5) . . . . ?
C12 C13 C14 C15 -1.5(10) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 0.9(13) . . . . ?
C15 C16 C17 C12 -1.3(11) . . . . ?
C13 C12 C17 C16 0.3(8) . . . . ?
C9 C12 C17 C16 176.7(6) . . . . ?
N3 C19 C20 N4 0.6(6) . . . . ?
N2 C27 C28 C29 -169.6(4) . . . . ?
C27 C28 C29 C30 -176.3(6) . . . . ?
C28 C29 C30 N3 -47.6(8) . . . . ?
N2 C9 N1 C11 -0.9(5) . . . . ?
C12 C9 N1 C11 179.7(5) . . . . ?
N2 C9 N1 Zn1 -163.5(3) . . . . ?
C12 C9 N1 Zn1 17.0(7) . . . . ?
C10 C11 N1 C9 0.5(5) . . . . ?
C10 C11 N1 Zn1 163.5(3) . . . . ?
O1 Zn1 N1 C9 -71.7(4) . . . . ?
O3 Zn1 N1 C9 154.7(4) 4_565 . . . ?
N4 Zn1 N1 C9 41.1(4) 1_655 . . . ?
O1 Zn1 N1 C11 128.6(4) . . . . ?
O3 Zn1 N1 C11 -5.0(4) 4_565 . . . ?
N4 Zn1 N1 C11 -118.7(4) 1_655 . . . ?
C11 C10 N2 C9 -0.5(6) . . . . ?
C11 C10 N2 C27 175.5(4) . . . . ?
N1 C9 N2 C10 0.9(5) . . . . ?
C12 C9 N2 C10 -179.7(5) . . . . ?
N1 C9 N2 C27 -175.1(4) . . . . ?
C12 C9 N2 C27 4.4(8) . . . . ?
C28 C27 N2 C10 -57.5(7) . . . . ?
C28 C27 N2 C9 117.8(6) . . . . ?
N4 C18 N3 C19 0.6(5) . . . . ?
C21 C18 N3 C19 -173.5(8) . . . . ?
C21' C18 N3 C19 163.5(17) . . . . ?
N4 C18 N3 C30 -173.6(4) . . . . ?
C21 C18 N3 C30 12.3(10) . . . . ?
C21' C18 N3 C30 -10.6(18) . . . . ?
C20 C19 N3 C18 -0.7(6) . . . . ?
C20 C19 N3 C30 173.7(4) . . . . ?
C29 C30 N3 C18 117.3(6) . . . . ?
C29 C30 N3 C19 -55.9(7) . . . . ?
N3 C18 N4 C20 -0.2(5) . . . . ?
C21 C18 N4 C20 173.7(8) . . . . ?
C21' C18 N4 C20 -164.3(15) . . . . ?
N3 C18 N4 Zn1 -165.1(3) . . . 1_455 ?
C21 C18 N4 Zn1 8.8(9) . . . 1_455 ?
C21' C18 N4 Zn1 30.8(16) . . . 1_455 ?
C19 C20 N4 C18 -0.2(5) . . . . ?
C19 C20 N4 Zn1 164.7(3) . . . 1_455 ?
O2 C7 O1 Zn1 11.5(9) . . . . ?
C1 C7 O1 Zn1 -169.7(3) . . . . ?
O3 Zn1 O1 C7 105.3(5) 4_565 . . . ?
N1 Zn1 O1 C7 -31.5(5) . . . . ?
N4 Zn1 O1 C7 -145.6(5) 1_655 . . . ?
O4 C8 O3 Zn1 7.8(8) . . . 4_566 ?
C3 C8 O3 Zn1 -168.6(3) . . . 4_566 ?
N4 C18 C21 C22 -122.5(8) . . . . ?
N3 C18 C21 C22 50.8(12) . . . . ?
C21' C18 C21 C22 157(6) . . . . ?
N4 C18 C21 C26 58.6(11) . . . . ?
N3 C18 C21 C26 -128.2(7) . . . . ?
C21' C18 C21 C26 -22(5) . . . . ?
C26 C21 C22 C23 -4.3(13) . . . . ?
C18 C21 C22 C23 176.8(8) . . . . ?
C21 C22 C23 C24 3.9(12) . . . . ?
C22 C23 C24 C25 -3.5(17) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 -3.2(17) . . . . ?
C22 C21 C26 C25 3.8(13) . . . . ?
C18 C21 C26 C25 -177.2(8) . . . . ?
N4 C18 C21' C26' 54(4) . . . . ?
N3 C18 C21' C26' -107(3) . . . . ?
C21 C18 C21' C26' 165(9) . . . . ?
N4 C18 C21' C22' -121(3) . . . . ?
N3 C18 C21' C22' 78(3) . . . . ?
C21 C18 C21' C22' -9(3) . . . . ?
C26' C21' C22' C23' 0(6) . . . . ?
C18 C21' C22' C23' 174(3) . . . . ?
C21' C22' C23' C24' -2(5) . . . . ?
C22' C23' C24' C25' 5(6) . . . . ?
C23' C24' C25' C26' -7(7) . . . . ?
C24' C25' C26' C21' 4(6) . . . . ?
C22' C21' C26' C25' -1(6) . . . . ?
C18 C21' C26' C25' -175(3) . . . . ?
