#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214250.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_7214250
loop_
_publ_author_name
'Wu, Jing-Yun'
'Yuan, Pin-Ting'
'Hsiao, Cheng-Chu'
_publ_section_title
;
 Positional isomerism of unsymmetrical semirigid ligands toward the
 construction of discrete and infinite coordination architectures of
 zinc(ii) and cadmium(ii) complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3128
_journal_paper_doi               10.1039/c3ce42398k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C30 H18 N4 O8 Zn, C2 H4 O0.5, C0.5 H2O0.5, H0.5 O0.25'
_chemical_formula_sum            'C32.5 H24.5 N4 O9.25 Zn'
_chemical_formula_weight         684.43
_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                90.00
_cell_angle_beta                 110.657(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3598(7)
_cell_length_b                   15.1429(4)
_cell_length_c                   23.0395(7)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1159
_cell_measurement_theta_min      2.7559
_cell_volume                     7299.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16545
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.692
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0578
_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)+(0.1095P)²+6.9778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1867
_reflns_number_gt                6524
_reflns_number_total             8370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42398k2.cif
_cod_data_source_block           cpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32.50 H24.50 N4 O9.25 Zn'
_cod_database_code               7214250
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 0.287526(16) 0.33316(2) 0.021943(14) 0.01535(13) Uani 1 1 d .
N1 N 0.26364(13) 0.54976(19) 0.15607(12) 0.0232(6) Uani 1 1 d .
N2 N 0.33879(12) 0.44574(18) 0.05440(11) 0.0196(5) Uani 1 1 d .
N3 N 0.55355(15) -0.1309(2) 0.08593(15) 0.0340(7) Uani 1 1 d .
N4 N 0.57369(17) -0.3631(2) 0.12455(18) 0.0449(9) Uani 1 1 d .
O1 O 0.19836(15) 0.65345(19) 0.09022(11) 0.0403(7) Uani 1 1 d .
O2 O 0.31191(12) 0.46163(16) 0.24237(11) 0.0309(6) Uani 1 1 d .
O3 O 0.28252(12) 0.65787(16) 0.43212(10) 0.0279(5) Uani 1 1 d .
O4 O 0.22453(12) 0.78028(16) 0.40180(10) 0.0275(5) Uani 1 1 d .
O5 O 0.64043(13) -0.0387(2) 0.13001(18) 0.0566(9) Uani 1 1 d .
O6 O 0.45055(15) -0.18470(19) 0.04212(15) 0.0461(7) Uani 1 1 d .
O7 O 0.30490(11) 0.12048(17) 0.00881(11) 0.0279(5) Uani 1 1 d .
O8 O 0.36122(11) 0.24498(16) 0.03742(11) 0.0290(5) Uani 1 1 d .
C1 C 0.22590(17) 0.6254(2) 0.14216(14) 0.0269(7) Uani 1 1 d .
C2 C 0.28275(15) 0.5276(2) 0.21919(14) 0.0216(6) Uani 1 1 d .
C3 C 0.25989(14) 0.6016(2) 0.24890(13) 0.0196(6) Uani 1 1 d .
C4 C 0.26921(15) 0.6157(2) 0.31064(13) 0.0192(6) Uani 1 1 d .
H4 H 0.2919 0.5758 0.3412 0.023 Uiso 1 1 calc R
C5 C 0.24303(15) 0.6925(2) 0.32527(13) 0.0195(6) Uani 1 1 d .
C6 C 0.20911(18) 0.7516(2) 0.27890(15) 0.0302(8) Uani 1 1 d .
H6 H 0.1921 0.8024 0.2896 0.036 Uiso 1 1 calc R
C7 C 0.2001(2) 0.7359(3) 0.21684(15) 0.0342(9) Uani 1 1 d .
H7 H 0.1774 0.7752 0.1859 0.041 Uiso 1 1 calc R
C8 C 0.22632(17) 0.6598(2) 0.20312(14) 0.0246(7) Uani 1 1 d .
C9 C 0.25066(15) 0.7118(2) 0.39196(13) 0.0207(6) Uani 1 1 d .
C10 C 0.26893(16) 0.4889(2) 0.10947(15) 0.0256(7) Uani 1 1 d .
H10A H 0.2300 0.4916 0.0734 0.031 Uiso 1 1 calc R
H10B H 0.2730 0.4293 0.1258 0.031 Uiso 1 1 calc R
C11 C 0.32552(15) 0.5084(2) 0.08962(13) 0.0208(6) Uani 1 1 d .
C12 C 0.36056(17) 0.5862(2) 0.10504(16) 0.0301(8) Uani 1 1 d .
H12 H 0.3504 0.6288 0.1291 0.036 Uiso 1 1 calc R
C13 C 0.41073(18) 0.5995(3) 0.08411(19) 0.0389(9) Uani 1 1 d .
H13 H 0.4344 0.6514 0.0934 0.047 Uiso 1 1 calc R
C14 C 0.42522(19) 0.5346(3) 0.0492(2) 0.0429(10) Uani 1 1 d .
H14 H 0.4595 0.5415 0.0356 0.052 Uiso 1 1 calc R
C15 C 0.38798(17) 0.4588(3) 0.03475(17) 0.0325(8) Uani 1 1 d .
H15 H 0.3974 0.4156 0.0106 0.039 Uiso 1 1 calc R
C16 C 0.58355(18) -0.0502(3) 0.1058(2) 0.0375(9) Uani 1 1 d .
C17 C 0.48690(18) -0.1233(3) 0.06129(17) 0.0328(8) Uani 1 1 d .
C18 C 0.47288(16) -0.0271(2) 0.06391(16) 0.0272(7) Uani 1 1 d .
C19 C 0.41544(16) 0.0175(2) 0.04405(15) 0.0254(7) Uani 1 1 d .
H19 H 0.3769 -0.0122 0.0261 0.030 Uiso 1 1 calc R
C20 C 0.41735(15) 0.1095(2) 0.05196(14) 0.0227(6) Uani 1 1 d .
C21 C 0.47586(17) 0.1528(2) 0.07813(18) 0.0321(8) Uani 1 1 d .
H21 H 0.4764 0.2138 0.0830 0.039 Uiso 1 1 calc R
C22 C 0.53323(18) 0.1071(3) 0.0970(2) 0.0403(9) Uani 1 1 d .
H22 H 0.5721 0.1364 0.1138 0.048 Uiso 1 1 calc R
C23 C 0.53066(16) 0.0166(2) 0.09019(18) 0.0309(8) Uani 1 1 d .
C24 C 0.35619(15) 0.1623(2) 0.03113(14) 0.0205(6) Uani 1 1 d .
C25 C 0.5873(2) -0.2139(3) 0.0903(2) 0.0432(10) Uani 1 1 d .
H25A H 0.6324 -0.2018 0.1002 0.052 Uiso 1 1 calc R
H25B H 0.5717 -0.2430 0.0502 0.052 Uiso 1 1 calc R
C26 C 0.57937(17) -0.2756(3) 0.13846(18) 0.0334(8) Uani 1 1 d .
C27 C 0.5792(2) -0.2432(3) 0.19301(19) 0.0456(10) Uani 1 1 d .
H27 H 0.5827 -0.1829 0.2011 0.055 Uiso 1 1 calc R
C28 C 0.5737(3) -0.3027(4) 0.2365(2) 0.0630(14) Uani 1 1 d .
H28 H 0.5737 -0.2819 0.2745 0.076 Uiso 1 1 calc R
C29 C 0.5683(2) -0.3898(4) 0.2248(2) 0.0560(13) Uani 1 1 d .
H29 H 0.5645 -0.4294 0.2542 0.067 Uiso 1 1 calc R
C30 C 0.5685(2) -0.4189(3) 0.1688(2) 0.0498(11) Uani 1 1 d .
H30 H 0.5649 -0.4791 0.1606 0.060 Uiso 1 1 calc R
O41 O 0.3030(4) 0.8116(6) 0.0683(4) 0.082(2) Uiso 0.50 1 d PD
C41 C 0.2595(4) 0.8818(6) 0.0586(4) 0.050(2) Uiso 0.50 1 d PD
H41A H 0.2710 0.9286 0.0357 0.060 Uiso 0.50 1 calc PR
H41B H 0.2168 0.8616 0.0343 0.060 Uiso 0.50 1 calc PR
C42 C 0.2601(8) 0.9145(12) 0.1157(7) 0.126(6) Uiso 0.50 1 d PD
H42A H 0.2202 0.9016 0.1217 0.151 Uiso 0.50 1 calc PR
H42B H 0.2672 0.9778 0.1184 0.151 Uiso 0.50 1 calc PR
C43 C 0.3152(7) 0.8662(10) 0.1627(6) 0.094(4) Uiso 0.50 1 d PD
H43A H 0.3510 0.9059 0.1808 0.113 Uiso 0.50 1 calc PR
H43B H 0.3024 0.8424 0.1956 0.113 Uiso 0.50 1 calc PR
C44 C 0.3316(5) 0.8009(7) 0.1321(4) 0.060(3) Uiso 0.50 1 d PD
H44A H 0.3186 0.7448 0.1442 0.073 Uiso 0.50 1 calc PR
H44B H 0.3777 0.8001 0.1433 0.073 Uiso 0.50 1 calc PR
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
O4 Zn1 O3 158.04(10) 4_545 6_565
O4 Zn1 N2 103.92(10) 4_545 .
O3 Zn1 N2 97.98(10) 6_565 .
O4 Zn1 O8 86.37(10) 4_545 .
O3 Zn1 O8 88.45(10) 6_565 .
N2 Zn1 O8 99.61(10) . .
O4 Zn1 O7 90.50(10) 4_545 7
O3 Zn1 O7 86.50(10) 6_565 7
N2 Zn1 O7 101.94(10) . 7
O8 Zn1 O7 158.34(10) . 7
O4 Zn1 Zn1 74.42(7) 4_545 7
O3 Zn1 Zn1 83.67(7) 6_565 7
N2 Zn1 Zn1 178.35(7) . 7
O8 Zn1 Zn1 80.30(7) . 7
O7 Zn1 Zn1 78.21(7) 7 7
C1 N1 C2 111.9(2) . .
C1 N1 C10 123.6(3) . .
C2 N1 C10 122.7(3) . .
C15 N2 C11 118.6(3) . .
C15 N2 Zn1 114.8(2) . .
C11 N2 Zn1 126.4(2) . .
C16 N3 C17 112.4(3) . .
C16 N3 C25 124.1(3) . .
C17 N3 C25 123.5(4) . .
C26 N4 C30 117.0(4) . .
C9 O3 Zn1 121.4(2) . 6_566
C9 O4 Zn1 134.1(2) . 4
C24 O7 Zn1 129.2(2) . 7
C24 O8 Zn1 126.3(2) . .
O1 C1 N1 124.8(3) . .
O1 C1 C8 129.6(3) . .
N1 C1 C8 105.5(3) . .
O2 C2 N1 125.1(3) . .
O2 C2 C3 129.5(3) . .
N1 C2 C3 105.5(3) . .
C8 C3 C4 122.3(3) . .
C8 C3 C2 108.2(3) . .
C4 C3 C2 129.6(3) . .
C3 C4 C5 117.0(3) . .
C3 C4 H4 121.5 . .
C5 C4 H4 121.5 . .
C6 C5 C4 120.7(3) . .
C6 C5 C9 119.3(3) . .
C4 C5 C9 120.0(3) . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C8 C7 C6 117.3(3) . .
C8 C7 H7 121.3 . .
C6 C7 H7 121.3 . .
C3 C8 C7 121.4(3) . .
C3 C8 C1 108.5(3) . .
C7 C8 C1 130.1(3) . .
O4 C9 O3 126.0(3) . .
O4 C9 C5 116.9(3) . .
O3 C9 C5 117.1(3) . .
N1 C10 C11 113.2(3) . .
N1 C10 H10A 108.9 . .
C11 C10 H10A 108.9 . .
N1 C10 H10B 108.9 . .
C11 C10 H10B 108.9 . .
H10A C10 H10B 107.8 . .
N2 C11 C12 121.8(3) . .
N2 C11 C10 115.4(3) . .
C12 C11 C10 122.8(3) . .
C13 C12 C11 119.2(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 119.1(3) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 119.0(3) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N2 C15 C14 122.3(3) . .
N2 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
O5 C16 N3 125.8(4) . .
O5 C16 C23 128.8(4) . .
N3 C16 C23 105.4(3) . .
O6 C17 N3 124.5(4) . .
O6 C17 C18 129.7(4) . .
N3 C17 C18 105.8(3) . .
C19 C18 C23 121.7(3) . .
C19 C18 C17 130.4(3) . .
C23 C18 C17 107.8(3) . .
C18 C19 C20 117.5(3) . .
C18 C19 H19 121.3 . .
C20 C19 H19 121.3 . .
C21 C20 C19 120.2(3) . .
C21 C20 C24 119.6(3) . .
C19 C20 C24 120.2(3) . .
C22 C21 C20 121.5(3) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C23 C22 C21 117.7(3) . .
C23 C22 H22 121.2 . .
C21 C22 H22 121.2 . .
C22 C23 C18 121.3(3) . .
C22 C23 C16 130.2(4) . .
C18 C23 C16 108.5(3) . .
O7 C24 O8 125.6(3) . .
O7 C24 C20 117.3(3) . .
O8 C24 C20 117.1(3) . .
N3 C25 C26 113.2(3) . .
N3 C25 H25A 108.9 . .
C26 C25 H25A 108.9 . .
N3 C25 H25B 108.9 . .
C26 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
C27 C26 N4 122.9(4) . .
C27 C26 C25 119.9(4) . .
N4 C26 C25 117.1(4) . .
C26 C27 C28 117.8(4) . .
C26 C27 H27 121.1 . .
C28 C27 H27 121.1 . .
C29 C28 C27 121.3(5) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 118.4(4) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
N4 C30 C29 122.6(5) . .
N4 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C44 O41 C41 106.8(8) . .
C42 C41 O41 110.0(9) . .
C42 C41 H41A 109.7 . .
O41 C41 H41A 109.7 . .
C42 C41 H41B 109.7 . .
O41 C41 H41B 109.7 . .
H41A C41 H41B 108.2 . .
C41 C42 C43 103.7(8) . .
C41 C42 H42A 111.0 . .
C43 C42 H42A 111.0 . .
C41 C42 H42B 111.0 . .
C43 C42 H42B 111.0 . .
H42A C42 H42B 109.0 . .
C44 C43 C42 106.6(8) . .
C44 C43 H43A 110.4 . .
C42 C43 H43A 110.4 . .
C44 C43 H43B 110.4 . .
C42 C43 H43B 110.4 . .
H43A C43 H43B 108.6 . .
C43 C44 O41 111.2(9) . .
C43 C44 H44A 109.4 . .
O41 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
O41 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.034(2) 4_545
Zn1 O3 2.037(2) 6_565
Zn1 N2 2.043(3) .
Zn1 O8 2.052(2) .
Zn1 O7 2.057(2) 7
Zn1 Zn1 2.9973(7) 7
N1 C1 1.391(4) .
N1 C2 1.404(4) .
N1 C10 1.451(4) .
N2 C15 1.344(4) .
N2 C11 1.348(4) .
N3 C16 1.391(5) .
N3 C17 1.400(5) .
N3 C25 1.451(5) .
N4 C26 1.358(5) .
N4 C30 1.361(6) .
O1 C1 1.213(4) .
O2 C2 1.210(4) .
O3 C9 1.251(4) .
O3 Zn1 2.037(2) 6_566
O4 C9 1.250(4) .
O4 Zn1 2.034(2) 4
O5 C16 1.208(5) .
O6 C17 1.212(5) .
O7 C24 1.251(4) .
O7 Zn1 2.057(2) 7
O8 C24 1.260(4) .
C1 C8 1.495(4) .
C2 C3 1.493(4) .
C3 C8 1.376(5) .
C3 C4 1.380(4) .
C4 C5 1.395(4) .
C4 H4 0.9300 .
C5 C6 1.395(5) .
C5 C9 1.513(4) .
C6 C7 1.392(4) .
C6 H6 0.9300 .
C7 C8 1.379(5) .
C7 H7 0.9300 .
C10 C11 1.518(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.390(5) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.378(6) .
C13 H13 0.9300 .
C14 C15 1.387(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C23 1.500(5) .
C17 C18 1.495(5) .
C18 C19 1.379(5) .
C18 C23 1.386(5) .
C19 C20 1.403(5) .
C19 H19 0.9300 .
C20 C21 1.396(5) .
C20 C24 1.509(4) .
C21 C22 1.386(5) .
C21 H21 0.9300 .
C22 C23 1.378(5) .
C22 H22 0.9300 .
C25 C26 1.509(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.350(6) .
C27 C28 1.385(7) .
C27 H27 0.9300 .
C28 C29 1.343(8) .
C28 H28 0.9300 .
C29 C30 1.364(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
O41 C44 1.391(11) .
O41 C41 1.405(11) .
C41 C42 1.399(15) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.51(2) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.336(14) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
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
O4 Zn1 N2 C15 134.9(2) 4_545
O3 Zn1 N2 C15 -43.5(3) 6_565
O8 Zn1 N2 C15 46.3(3) .
O7 Zn1 N2 C15 -131.6(3) 7
Zn1 Zn1 N2 C15 133(3) 7
O4 Zn1 N2 C11 -49.2(3) 4_545
O3 Zn1 N2 C11 132.4(3) 6_565
O8 Zn1 N2 C11 -137.8(3) .
O7 Zn1 N2 C11 44.3(3) 7
Zn1 Zn1 N2 C11 -51(3) 7
O4 Zn1 O8 C24 69.0(3) 4_545
O3 Zn1 O8 C24 -89.6(3) 6_565
N2 Zn1 O8 C24 172.5(3) .
O7 Zn1 O8 C24 -13.2(4) 7
Zn1 Zn1 O8 C24 -5.8(2) 7
C2 N1 C1 O1 -172.6(4) .
C10 N1 C1 O1 -7.4(5) .
C2 N1 C1 C8 6.0(4) .
C10 N1 C1 C8 171.2(3) .
C1 N1 C2 O2 174.5(3) .
C10 N1 C2 O2 9.2(5) .
C1 N1 C2 C3 -5.8(3) .
C10 N1 C2 C3 -171.2(3) .
O2 C2 C3 C8 -177.2(3) .
N1 C2 C3 C8 3.2(3) .
O2 C2 C3 C4 4.0(6) .
N1 C2 C3 C4 -175.7(3) .
C8 C3 C4 C5 -0.1(5) .
C2 C3 C4 C5 178.7(3) .
C3 C4 C5 C6 0.0(5) .
C3 C4 C5 C9 179.3(3) .
C4 C5 C6 C7 0.2(6) .
C9 C5 C6 C7 -179.1(3) .
C5 C6 C7 C8 -0.2(6) .
C4 C3 C8 C7 0.1(5) .
C2 C3 C8 C7 -178.9(3) .
C4 C3 C8 C1 179.3(3) .
C2 C3 C8 C1 0.3(4) .
C6 C7 C8 C3 0.1(6) .
C6 C7 C8 C1 -179.0(4) .
O1 C1 C8 C3 174.7(4) .
N1 C1 C8 C3 -3.8(4) .
O1 C1 C8 C7 -6.1(7) .
N1 C1 C8 C7 175.4(4) .
Zn1 O4 C9 O3 -6.0(5) 4
Zn1 O4 C9 C5 174.0(2) 4
Zn1 O3 C9 O4 7.8(5) 6_566
Zn1 O3 C9 C5 -172.3(2) 6_566
C6 C5 C9 O4 1.3(5) .
C4 C5 C9 O4 -178.0(3) .
C6 C5 C9 O3 -178.6(3) .
C4 C5 C9 O3 2.1(4) .
C1 N1 C10 C11 94.1(4) .
C2 N1 C10 C11 -102.3(4) .
C15 N2 C11 C12 1.1(5) .
Zn1 N2 C11 C12 -174.6(2) .
C15 N2 C11 C10 179.5(3) .
Zn1 N2 C11 C10 3.8(4) .
N1 C10 C11 N2 169.5(3) .
N1 C10 C11 C12 -12.1(5) .
N2 C11 C12 C13 -0.5(5) .
C10 C11 C12 C13 -178.8(3) .
C11 C12 C13 C14 -0.9(6) .
C12 C13 C14 C15 1.7(7) .
C11 N2 C15 C14 -0.3(5) .
Zn1 N2 C15 C14 175.9(3) .
C13 C14 C15 N2 -1.1(7) .
C17 N3 C16 O5 178.2(4) .
C25 N3 C16 O5 -1.7(6) .
C17 N3 C16 C23 -2.1(4) .
C25 N3 C16 C23 178.0(3) .
C16 N3 C17 O6 -178.6(4) .
C25 N3 C17 O6 1.3(6) .
C16 N3 C17 C18 1.9(4) .
C25 N3 C17 C18 -178.3(3) .
O6 C17 C18 C19 -1.8(7) .
N3 C17 C18 C19 177.8(3) .
O6 C17 C18 C23 179.7(4) .
N3 C17 C18 C23 -0.8(4) .
C23 C18 C19 C20 -0.6(5) .
C17 C18 C19 C20 -179.0(3) .
C18 C19 C20 C21 1.1(5) .
C18 C19 C20 C24 179.9(3) .
C19 C20 C21 C22 -0.2(6) .
C24 C20 C21 C22 -179.0(3) .
C20 C21 C22 C23 -1.2(6) .
C21 C22 C23 C18 1.6(6) .
C21 C22 C23 C16 179.7(4) .
C19 C18 C23 C22 -0.7(6) .
C17 C18 C23 C22 178.0(4) .
C19 C18 C23 C16 -179.2(3) .
C17 C18 C23 C16 -0.5(4) .
O5 C16 C23 C22 2.9(8) .
N3 C16 C23 C22 -176.8(4) .
O5 C16 C23 C18 -178.8(4) .
N3 C16 C23 C18 1.6(4) .
Zn1 O7 C24 O8 -2.6(5) 7
Zn1 O7 C24 C20 177.8(2) 7
Zn1 O8 C24 O7 7.0(5) .
Zn1 O8 C24 C20 -173.35(19) .
C21 C20 C24 O7 -179.0(3) .
C19 C20 C24 O7 2.2(4) .
C21 C20 C24 O8 1.4(4) .
C19 C20 C24 O8 -177.5(3) .
C16 N3 C25 C26 109.1(4) .
C17 N3 C25 C26 -70.8(5) .
C30 N4 C26 C27 -0.8(6) .
C30 N4 C26 C25 178.1(3) .
N3 C25 C26 C27 -38.9(6) .
N3 C25 C26 N4 142.2(4) .
N4 C26 C27 C28 0.7(7) .
C25 C26 C27 C28 -178.2(4) .
C26 C27 C28 C29 -0.3(8) .
C27 C28 C29 C30 0.1(8) .
C26 N4 C30 C29 0.5(6) .
C28 C29 C30 N4 -0.2(7) .
C44 O41 C41 C42 -0.7(14) .
O41 C41 C42 C43 7.7(17) .
C41 C42 C43 C44 -12.3(18) .
C42 C43 C44 O41 12.6(17) .
C41 O41 C44 C43 -7.9(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.226 0.250 393.7 21.7
2 0.500 -0.226 0.750 393.7 21.9
3 0.000 0.274 0.750 393.7 21.9
4 0.000 0.726 0.250 393.7 21.7
