#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507531.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_4507531
loop_
_publ_author_name
'Sun, Di'
'Yan, Zhi-Hao'
'Blatov, Vladislav A.'
'Wang, Lei'
'Sun, Dao-Feng'
_publ_section_title
;
 Syntheses, Topological Structures, and Photoluminescences of Six New
 Zn(II) Coordination Polymers Based on Mixed Tripodal Imidazole Ligand and
 Varied Polycarboxylates
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1277
_journal_paper_doi               10.1021/cg3017358
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C24 H16 N4 O4 Zn'
_chemical_formula_sum            'C24 H16 N4 O4 Zn'
_chemical_formula_weight         489.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.0758(19)
_cell_length_b                   19.0758(19)
_cell_length_c                   11.429(2)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.47
_cell_volume                     3601.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17216
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
Difference electron density maps revealed the presence of disordered 
lattice solvate molecules, which were ultimately modeled through the
use of the SQUEEZE subroutine of the PLATON software suite. PLATON 
Reference: P. v.d. Sluis & A.L. Spek. Acta Cryst. (1990), A46, 194. 
Two accessible voids per lattice were found, comprising a 
total volume of 209 Å and contributing a total of 99 electrons. 
The voids were assigned to disordered 10 H2O, which 
contribute 10  x 10 = 100 electrons in one unit cell.
;
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0894
_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)+(0.0968P)²+26.9723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                3518
_reflns_number_total             4132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3017358_si_002.cif
_cod_data_source_block           p2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3601.6(9)
_cod_original_sg_symbol_H-M      'P-3   '
_cod_database_code               4507531
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
Zn1 Zn 0.36603(4) 0.03042(4) 0.94556(7) 0.0312(3) Uani 1 1 d .
C1 C 0.3522(4) -0.1310(4) 0.9876(7) 0.0426(17) Uani 1 1 d .
H1 H 0.3971 -0.1188 0.9370 0.051 Uiso 1 1 d R
C2 C 0.2597(5) -0.1227(5) 1.0820(8) 0.049(2) Uani 1 1 d .
H2 H 0.2258 -0.1022 1.1091 0.059 Uiso 1 1 d R
C3 C 0.2498(4) -0.1955(5) 1.1062(8) 0.0460(19) Uani 1 1 d .
H3 H 0.2094 -0.2355 1.1568 0.055 Uiso 1 1 d R
C4 C 0.3211(4) -0.2674(4) 1.0414(7) 0.0382(16) Uani 1 1 d .
C5 C 0.2545(4) -0.3457(4) 1.0398(7) 0.0375(16) Uani 1 1 d .
H5 H 0.2008 -0.3535 1.0358 0.045 Uiso 1 1 d R
C6 C 0.2065(5) 0.0266(5) 0.8937(8) 0.0473(19) Uani 1 1 d .
H6 H 0.2115 0.0604 0.9591 0.057 Uiso 1 1 d R
C7' C 0.2803(9) 0.0700(10) 0.7552(13) 0.043(4) Uani 0.50 1 d P
H7' H 0.3316 0.1062 0.7199 0.051 Uiso 0.50 1 d PR
C7 C 0.2261(10) -0.0516(11) 0.7718(16) 0.051(4) Uani 0.50 1 d P
H7 H 0.2519 -0.0768 0.7316 0.061 Uiso 0.50 1 d PR
C8' C 0.2110(11) 0.0663(13) 0.7310(15) 0.063(5) Uani 0.50 1 d P
H8' H 0.1945 0.0766 0.6566 0.076 Uiso 0.50 1 d PR
C8 C 0.1506(12) -0.0654(12) 0.7465(17) 0.066(5) Uani 0.50 1 d P
H8 H 0.1121 -0.1066 0.6954 0.079 Uiso 0.50 1 d PR
C9 C 0.0711(12) -0.0075(13) 0.8177(17) 0.035(5) Uani 0.50 1 d PU
C9' C 0.0770(11) 0.0168(13) 0.8377(17) 0.033(5) Uani 0.50 1 d PU
C10' C 0.0186(14) -0.0626(14) 0.8393(18) 0.040(5) Uani 0.50 1 d PU
H10A H 0.0278 -0.1075 0.8470 0.049 Uiso 0.50 1 d PR
C10 C -0.0046(13) -0.0759(12) 0.8161(17) 0.035(5) Uani 0.50 1 d PU
H10B H -0.0129 -0.1298 0.8158 0.042 Uiso 0.50 1 d PR
C11' C 0.4599(12) 0.0399(12) 0.7692(16) 0.044(4) Uani 0.50 1 d PU
C11 C 0.4892(12) 0.0536(12) 0.8006(17) 0.047(5) Uani 0.50 1 d PU
C12' C 0.5213(12) 0.0723(13) 0.6747(19) 0.049(4) Uani 0.50 1 d PU
C12 C 0.5540(11) 0.0951(13) 0.7067(16) 0.041(4) Uani 0.50 1 d PU
C13 C 0.5715(7) 0.1564(6) 0.6550(10) 0.073(3) Uani 1 1 d .
H13 H 0.5427 0.1843 0.6731 0.087 Uiso 1 1 d R
C14 C 0.6285(7) 0.1885(6) 0.5706(9) 0.077(3) Uani 1 1 d .
H14 H 0.6312 0.2318 0.5243 0.092 Uiso 1 1 d R
C15 C 0.6753(11) 0.1688(13) 0.5426(17) 0.054(4) Uani 0.50 1 d PU
C15' C 0.6396(12) 0.1302(13) 0.4942(17) 0.057(4) Uani 0.50 1 d PU
C16 C 0.6652(10) 0.1025(11) 0.6025(15) 0.055(4) Uani 0.50 1 d PU
H16 H 0.7047 0.0857 0.5928 0.065 Uiso 0.50 1 d PR
C16' C 0.5790(11) 0.0462(12) 0.4974(18) 0.068(5) Uani 0.50 1 d PU
H16' H 0.5728 0.0091 0.4360 0.082 Uiso 0.50 1 d PR
C17 C 0.6062(9) 0.0665(11) 0.6878(15) 0.051(3) Uani 0.50 1 d PU
H17 H 0.5995 0.0189 0.7267 0.061 Uiso 0.50 1 d PR
C17' C 0.5245(11) 0.0182(11) 0.5935(17) 0.060(4) Uani 0.50 1 d PU
H17' H 0.4910 -0.0389 0.6070 0.072 Uiso 0.50 1 d PR
C18 C 0.7363(10) 0.2030(12) 0.4441(15) 0.048(4) Uani 0.50 1 d PU
C18' C 0.6973(11) 0.1554(12) 0.3995(16) 0.052(4) Uani 0.50 1 d PU
C19 C 0.7235(6) 0.2304(6) 0.3424(9) 0.062(2) Uani 1 1 d .
H19 H 0.6724 0.2275 0.3293 0.075 Uiso 1 1 d R
C20 C 0.7814(6) 0.2582(6) 0.2548(8) 0.062(2) Uani 1 1 d .
H20 H 0.7699 0.2795 0.1860 0.075 Uiso 1 1 d R
C21 C 0.8503(11) 0.2605(12) 0.2602(15) 0.050(4) Uani 0.50 1 d PU
C21' C 0.8200(10) 0.2092(11) 0.2287(14) 0.047(4) Uani 0.50 1 d PU
C22' C 0.7928(10) 0.1366(10) 0.2830(13) 0.047(4) Uani 0.50 1 d P
H22' H 0.8132 0.1028 0.2550 0.056 Uiso 0.50 1 d PR
C22 C 0.8667(9) 0.2373(11) 0.3649(14) 0.050(4) Uani 0.50 1 d PU
H22 H 0.9157 0.2353 0.3748 0.060 Uiso 0.50 1 d PR
C23 C 0.8151(11) 0.2104(12) 0.4564(15) 0.059(5) Uani 0.50 1 d P
H23 H 0.8304 0.1972 0.5296 0.071 Uiso 0.50 1 d PR
C23' C 0.7342(13) 0.1080(13) 0.3661(18) 0.074(6) Uani 0.50 1 d P
H23' H 0.7177 0.0578 0.4059 0.089 Uiso 0.50 1 d PR
C24 C 0.8951(7) 0.2576(9) 0.1469(10) 0.085(3) Uani 1 1 d U
N1 N 0.3251(3) -0.0814(3) 1.0069(5) 0.0354(13) Uani 1 1 d .
N2 N 0.3089(3) -0.2000(3) 1.0441(6) 0.0377(14) Uani 1 1 d .
N3 N 0.2603(11) 0.0084(10) 0.8584(16) 0.036(4) Uani 0.50 1 d P
N3' N 0.2775(10) 0.0467(10) 0.8689(18) 0.036(4) Uani 0.50 1 d P
N4 N 0.1406(7) -0.0133(8) 0.8152(10) 0.032(3) Uani 0.50 1 d P
N4' N 0.1626(7) 0.0385(10) 0.8314(12) 0.041(3) Uani 0.50 1 d P
O1 O 0.4577(9) 0.0863(9) 0.8435(12) 0.036(3) Uani 0.50 1 d PU
O1' O 0.4422(9) 0.0829(10) 0.8082(14) 0.046(4) Uani 0.50 1 d PU
O2 O 0.4851(9) -0.0016(10) 0.8573(15) 0.089(5) Uani 0.50 1 d P
O2' O 0.4060(8) -0.0332(8) 0.7669(12) 0.072(4) Uani 0.50 1 d P
O3' O 0.9227(9) 0.1985(11) 0.1247(13) 0.065(3) Uani 0.50 1 d PU
O3 O 0.9546(8) 0.2541(11) 0.1550(13) 0.066(4) Uani 0.50 1 d PU
O4 O 0.8950(3) 0.3074(4) 0.0753(5) 0.0663(18) 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
_geom_angle_publ_flag
O1 Zn1 O4 95.9(5) . 3_666 y
O1 Zn1 N1 124.6(5) . . y
O4 Zn1 N1 107.9(3) 3_666 . y
O1 Zn1 N3 109.9(7) . . y
O4 Zn1 N3 123.5(5) 3_666 . y
N1 Zn1 N3 97.4(5) . . y
N1 C1 N2 111.4(7) . . ?
N1 C1 H1 123.7 . . ?
N2 C1 H1 124.9 . . ?
C3 C2 N1 109.9(7) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 124.3 . . ?
C2 C3 N2 105.4(7) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 128.3 . . ?
C5 C4 C5 120.7(6) 3_655 . ?
C5 C4 N2 119.4(6) 3_655 . ?
C5 C4 N2 119.9(6) . . ?
C4 C5 C4 119.3(6) 2_545 . ?
C4 C5 H5 121.0 2_545 . ?
C4 C5 H5 119.7 . . ?
N4' C6 N3' 124.1(13) . . ?
N4' C6 N3 125.7(13) . . ?
N3' C6 N4 124.0(12) . . ?
N3' C6 C8' 80.6(12) . . ?
N3 C6 C8' 85.5(11) . . ?
N4 C6 C8' 58.1(8) . . ?
N4' C6 C7' 82.3(9) . . ?
N3 C6 C7' 51.7(9) . . ?
N4 C6 C7' 88.5(8) . . ?
N4' C6 H6 100.1 . . ?
N3' C6 H6 104.1 . . ?
N3 C6 H6 126.5 . . ?
N4 C6 H6 128.0 . . ?
C8' C6 H6 119.9 . . ?
C7' C6 H6 121.6 . . ?
C8' C7' N3' 107.9(14) . . ?
C8' C7' N3 104.8(13) . . ?
C8' C7' C6 70.4(10) . . ?
C8' C7' C7 91.9(13) . . ?
N3' C7' C7 67.8(10) . . ?
C6 C7' C7 66.4(7) . . ?
C8' C7' H7' 125.8 . . ?
N3' C7' H7' 119.6 . . ?
N3 C7' H7' 129.2 . . ?
C6 C7' H7' 152.0 . . ?
C7 C7' H7' 128.1 . . ?
C8 C7 N3 109.0(15) . . ?
C8 C7 C22' 92.3(13) . 4_656 ?
C8 C7 N3' 106.3(13) . . ?
C8 C7 C7' 95.0(13) . . ?
N3 C7 C7' 50.8(10) . . ?
C22' C7 C7' 148.4(14) 4_656 . ?
C8 C7 H7 124.1 . . ?
N3 C7 H7 126.8 . . ?
N3' C7 H7 127.6 . . ?
C7' C7 H7 115.6 . . ?
C7' C8' N4' 107.6(15) . . ?
C7' C8' N4 104.4(14) . . ?
C7' C8' C6 71.1(10) . . ?
C7' C8' H8' 126.7 . . ?
N4' C8' H8' 125.5 . . ?
N4 C8' H8' 118.8 . . ?
C6 C8' H8' 161.4 . . ?
N4 C8 C7 105.1(14) . . ?
N4 C8 H8 128.6 . . ?
C7 C8 H8 126.2 . . ?
C10' C9 N4 113(2) . . ?
C10 C9 N4 121(2) . . ?
C10' C9 C10 124.5(19) . 2 ?
C10 C9 C10 118(2) . 2 ?
N4 C9 C10 120.8(18) . 2 ?
C10' C9 N4' 143(2) . . ?
C10 C9 N4' 155(2) . . ?
C10 C9 N4' 86.8(15) 2 . ?
C10' C9 C10' 115(2) . 2 ?
C10 C9 C10' 110.3(14) . 2 ?
N4 C9 C10' 128.2(19) . 2 ?
N4' C9 C10' 93.4(16) . 2 ?
C10 C9' C10' 133(2) 2 . ?
C10' C9' C10' 125(2) . 2 ?
C10 C9' N4' 105.8(19) 2 . ?
C10' C9' N4' 119(2) . . ?
C10' C9' N4' 115.8(19) 2 . ?
C10 C9' N4 133.8(19) 2 . ?
C10' C9' N4 87.0(17) . . ?
C10' C9' N4 147.3(17) 2 . ?
C10 C9' C10 122(2) 2 . ?
C10' C9' C10 116.2(15) 2 . ?
N4' C9' C10 127(2) . . ?
N4 C9' C10 93.8(16) . . ?
C9 C10' C9' 126(2) . 3 ?
C9' C10' C9' 115(2) . 3 ?
C9 C10' C9 119(2) . 3 ?
C9' C10' C9 109.4(15) . 3 ?
C9 C10' H10A 113.8 . . ?
C9' C10' H10A 125.6 . . ?
C9' C10' H10A 119.2 3 . ?
C9 C10' H10A 125.0 3 . ?
C9 C10' H10B 140.0 . . ?
C9' C10' H10B 157.7 . . ?
C9' C10' H10B 82.2 3 . ?
C9 C10' H10B 85.7 3 . ?
C9' C10 C9 125(2) 3 . ?
C9 C10 C9 122(2) . 3 ?
C9' C10 C9' 112(2) 3 . ?
C9 C10 C9' 110.3(15) 3 . ?
C9' C10 H10A 136.2 3 . ?
C9 C10 H10A 84.6 . . ?
C9 C10 H10A 147.6 3 . ?
C9' C10 H10A 92.9 . . ?
C9' C10 H10B 110.2 3 . ?
C9 C10 H10B 123.2 . . ?
C9 C10 H10B 114.8 3 . ?
C11 C11' O1' 90(3) . . ?
C11 C11' O1 69(3) . . ?
C11 C11' O2' 124(4) . . ?
O1' C11' O2' 116.2(19) . . ?
O1 C11' O2' 120.4(16) . . ?
C11 C11' C12' 83(3) . . ?
O1' C11' C12' 116.6(19) . . ?
O1 C11' C12' 120.1(17) . . ?
O2' C11' C12' 119.1(17) . . ?
O1' C11' O2 114.2(18) . . ?
O1 C11' O2 92.9(16) . . ?
O2' C11' O2 74.3(14) . . ?
C12' C11' O2 108.4(16) . . ?
C11 C11' C12 62(3) . . ?
O1' C11' C12 108.7(17) . . ?
O1 C11' C12 104.2(16) . . ?
O2' C11' C12 134.3(16) . . ?
O2 C11' C12 95.2(14) . . ?
C11' C11 O1 82(3) . . ?
C11' C11 O2 108(3) . . ?
O1 C11 O2 114.5(18) . . ?
C11' C11 O1' 62(3) . . ?
O2 C11 O1' 126.4(18) . . ?
C11' C11 C12 98(3) . . ?
O1 C11 C12 121.1(18) . . ?
O2 C11 C12 121.0(18) . . ?
O1' C11 C12 112.6(17) . . ?
C11' C11 C12' 74(3) . . ?
O1 C11 C12' 121.4(19) . . ?
O2 C11 C12' 123.6(19) . . ?
O1' C11 C12' 104.3(18) . . ?
O1 C11 O2' 98.0(15) . . ?
O2 C11 O2' 69.1(14) . . ?
O1' C11 O2' 85.5(15) . . ?
C12 C11 O2' 118.3(15) . . ?
C12' C11 O2' 94.9(14) . . ?
C12 C12' C17' 118(3) . . ?
C12 C12' C13 58(3) . . ?
C17' C12' C13 118.1(16) . . ?
C12 C12' C11' 99(3) . . ?
C17' C12' C11' 119.2(18) . . ?
C13 C12' C11' 122.3(17) . . ?
C12 C12' C11 77(3) . . ?
C17' C12' C11 127.1(19) . . ?
C13 C12' C11 112.2(16) . . ?
C17' C12' C17 67.4(14) . . ?
C13 C12' C17 87.7(13) . . ?
C11' C12' C17 119.5(18) . . ?
C11 C12' C17 100.7(16) . . ?
C12' C12 C13 95(3) . . ?
C12' C12 C17 107(4) . . ?
C13 C12 C17 114.0(16) . . ?
C12' C12 C11 78(3) . . ?
C13 C12 C11 127.7(17) . . ?
C17 C12 C11 117.7(17) . . ?
C13 C12 C11' 119.9(16) . . ?
C17 C12 C11' 124.5(17) . . ?
C13 C12 C17' 105.0(14) . . ?
C17 C12 C17' 63.9(13) . . ?
C11 C12 C17' 103.8(15) . . ?
C11' C12 C17' 89.7(13) . . ?
C12 C13 C14 124.3(14) . . ?
C14 C13 C12' 124.3(12) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 H13 117.2 . . ?
C12' C13 H13 110.1 . . ?
C15 C14 C13 128.2(15) . . ?
C13 C14 C15' 117.2(11) . . ?
C15 C14 H14 113.8 . . ?
C13 C14 H14 118.0 . . ?
C15' C14 H14 110.4 . . ?
C15' C15 C14 92(2) . . ?
C15' C15 C16 82(2) . . ?
C14 C15 C16 112.5(16) . . ?
C15' C15 C18 90(2) . . ?
C14 C15 C18 127.5(17) . . ?
C16 C15 C18 119.7(17) . . ?
C15' C15 C18' 56.1(17) . . ?
C14 C15 C18' 125.6(16) . . ?
C16 C15 C18' 105.6(16) . . ?
C15 C15' C16' 139(2) . . ?
C15 C15' C18' 93(2) . . ?
C16' C15' C18' 116.4(18) . . ?
C15 C15' C14 51.0(17) . . ?
C16' C15' C14 118.5(15) . . ?
C18' C15' C14 123.6(16) . . ?
C15 C15' C16 62.6(19) . . ?
C16' C15' C16 79.1(15) . . ?
C18' C15' C16 113.7(16) . . ?
C14 C15' C16 88.5(14) . . ?
C15 C15' C18 59.3(17) . . ?
C16' C15' C18 146.2(17) . . ?
C14 C15' C18 94.9(13) . . ?
C16 C15' C18 98.5(14) . . ?
C15 C16 C17 121.1(16) . . ?
C17 C16 C15' 115.0(15) . . ?
C15 C16 C16' 83.5(14) . . ?
C17 C16 C16' 84.5(13) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 119.6 . . ?
C15' C16 H16 117.6 . . ?
C16' C16 H16 110.0 . . ?
C17' C16' C15' 118.0(17) . . ?
C17' C16' C16 89.3(14) . . ?
C15' C16' C16 52.5(12) . . ?
C17' C16' C17' 81.9(13) . 4_656 ?
C15' C16' C17' 131.7(18) . 4_656 ?
C16 C16' C17' 171.1(13) . 4_656 ?
C17' C16' H16' 119.4 . . ?
C15' C16' H16' 122.6 . . ?
C16 C16' H16' 129.7 . . ?
C17' C16' H16' 56.8 4_656 . ?
C12 C17 C16 119.1(16) . . ?
C16 C17 C12' 118.4(15) . . ?
C12 C17 C17' 70.8(13) . . ?
C16 C17 C17' 96.8(14) . . ?
C12' C17 C17' 48.8(11) . . ?
C12 C17 H17 121.5 . . ?
C16 C17 H17 119.1 . . ?
C12' C17 H17 115.2 . . ?
C17' C17 H17 97.2 . . ?
C12' C17' C16' 121.6(17) . . ?
C12' C17' C17 63.8(12) . . ?
C16' C17' C17 89.3(13) . . ?
C16' C17' C12 111.9(14) . . ?
C17 C17' C12 45.3(9) . . ?
C12' C17' C16' 113.3(15) . 4_656 ?
C16' C17' C16' 98.1(13) . 4_656 ?
C17 C17' C16' 172.4(14) . 4_656 ?
C12 C17' C16' 132.1(13) . 4_656 ?
C12' C17' H17' 118.4 . . ?
C16' C17' H17' 119.9 . . ?
C17 C17' H17' 114.5 . . ?
C12 C17' H17' 124.2 . . ?
C16' C17' H17' 59.9 4_656 . ?
C18' C18 C19 73.2(16) . . ?
C18' C18 C23 114(2) . . ?
C19 C18 C23 115.3(13) . . ?
C18' C18 C15 85.7(17) . . ?
C19 C18 C15 124.1(14) . . ?
C23 C18 C15 120.5(15) . . ?
C18' C18 C15' 55.2(14) . . ?
C19 C18 C15' 105.4(13) . . ?
C23 C18 C15' 132.4(15) . . ?
C19 C18 C23' 92.4(13) . . ?
C23 C18 C23' 71.4(12) . . ?
C15 C18 C23' 106.2(14) . . ?
C15' C18 C23' 83.9(12) . . ?
C18 C18' C19 65.4(15) . . ?
C18 C18' C15' 91.0(18) . . ?
C19 C18' C15' 120.4(16) . . ?
C18 C18' C23' 110(2) . . ?
C19 C18' C23' 118.3(15) . . ?
C15' C18' C23' 121.2(17) . . ?
C18 C18' C15 60.1(14) . . ?
C19 C18' C15 105.9(14) . . ?
C23' C18' C15 124.7(16) . . ?
C18 C19 C20 120.5(11) . . ?
C20 C19 C18' 122.0(11) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 120.1 . . ?
C18' C19 H19 100.3 . . ?
C21 C20 C19 125.5(11) . . ?
C19 C20 C21' 117.2(10) . . ?
C21 C20 H20 118.0 . . ?
C19 C20 H20 116.5 . . ?
C21' C20 H20 113.3 . . ?
C21' C21 C20 81.8(18) . . ?
C21' C21 C22 97(2) . . ?
C20 C21 C22 115.1(14) . . ?
C21' C21 C24 72.9(16) . . ?
C20 C21 C24 121.4(14) . . ?
C22 C21 C24 119.7(15) . . ?
C21 C21' C22' 128(2) . . ?
C21 C21' C20 60.0(15) . . ?
C22' C21' C20 119.6(13) . . ?
C21 C21' C24 72.8(16) . . ?
C22' C21' C24 129.9(15) . . ?
C20 C21' C24 110.2(13) . . ?
C22' C21' C22 77.4(12) . . ?
C20 C21' C22 88.1(11) . . ?
C24 C21' C22 100.1(12) . . ?
C23' C22' C21' 123.0(18) . . ?
C23' C22' C7 98.3(14) . 4_656 ?
C21' C22' C7 129.0(14) . 4_656 ?
C23' C22' C22 95.9(13) . . ?
C21' C22' C22 60.0(11) . . ?
C7 C22' C22 149.9(13) 4_656 . ?
C23' C22' H22' 119.6 . . ?
C22 C22' H22' 118.9 . . ?
C23 C22 C21 124.1(17) . . ?
C23 C22 C21' 114.3(14) . . ?
C23 C22 C22' 88.1(12) . . ?
C21 C22 C22' 74.4(12) . . ?
C23 C22 H22 115.6 . . ?
C21 C22 H22 120.1 . . ?
C21' C22 H22 116.9 . . ?
C22' C22 H22 104.8 . . ?
C22 C23 C18 119.2(17) . . ?
C22 C23 H23 121.0 . . ?
C18 C23 H23 119.8 . . ?
C22' C23' C18' 120(2) . . ?
C22' C23' C18 108.0(15) . . ?
O3 C24 O4 117.5(11) . . ?
O4 C24 O3' 126.8(11) . . ?
O3 C24 C21 119.8(13) . . ?
O4 C24 C21 107.7(12) . . ?
O3' C24 C21 125.0(12) . . ?
O3 C24 C21' 123.0(13) . . ?
O4 C24 C21' 119.2(11) . . ?
O3' C24 C21' 102.8(12) . . ?
C1 N1 C2 105.1(6) . . ?
C1 N1 Zn1 129.1(5) . . ?
C2 N1 Zn1 125.8(5) . . ?
C1 N2 C3 108.3(6) . . ?
C1 N2 C4 126.2(6) . . ?
C3 N2 C4 125.6(6) . . ?
N3' N3 C6 70(3) . . ?
N3' N3 C7 145(4) . . ?
C6 N3 C7 109.2(14) . . ?
N3' N3 C7' 60(3) . . ?
C6 N3 C7' 87.8(12) . . ?
C7 N3 C7' 85.5(14) . . ?
N3' N3 Zn1 78(3) . . ?
C6 N3 Zn1 127.4(12) . . ?
C7 N3 Zn1 120.6(12) . . ?
C7' N3 Zn1 110.9(11) . . ?
N3 N3' C6 81(3) . . ?
N3 N3' C7' 96(3) . . ?
C6 N3' C7' 100.3(14) . . ?
C6 N3' C7 83.5(11) . . ?
C7' N3' C7 72.2(12) . . ?
N3 N3' Zn1 84(3) . . ?
C6 N3' Zn1 134.9(14) . . ?
C7' N3' Zn1 123.5(12) . . ?
C7 N3' Zn1 98.7(9) . . ?
N4' N4 C8 141.8(19) . . ?
N4' N4 C9 81.0(15) . . ?
C8 N4 C9 124.3(15) . . ?
N4' N4 C6 57.7(12) . . ?
C8 N4 C6 110.3(12) . . ?
C9 N4 C6 124.9(13) . . ?
N4' N4 C9' 65.4(13) . . ?
C8 N4 C9' 140.2(14) . . ?
C6 N4 C9' 109.5(11) . . ?
N4' N4 C8' 53.6(14) . . ?
C8 N4 C8' 89.4(14) . . ?
C9 N4 C8' 107.2(13) . . ?
C6 N4 C8' 77.9(9) . . ?
C9' N4 C8' 99.8(12) . . ?
N4 N4' C6 84.2(14) . . ?
N4 N4' C8' 96.0(18) . . ?
C6 N4' C8' 99.5(12) . . ?
N4 N4' C9' 81.7(15) . . ?
C6 N4' C9' 134.2(13) . . ?
C8' N4' C9' 125.1(14) . . ?
N4 N4' C9 64.1(14) . . ?
C6 N4' C9 131.2(14) . . ?
C8' N4' C9 118.9(14) . . ?
C11 O1 Zn1 121.8(14) . . ?
C11' O1 Zn1 111.4(12) . . ?
C11' O1' Zn1 110.4(14) . . ?
C11 O1' Zn1 108.9(13) . . ?
O3' O3 C24 86.5(16) . . ?
C24 O4 Zn1 115.5(7) . 2_654 ?
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 1.921(13) . y
Zn1 O4 1.936(6) 3_666 y
Zn1 N1 1.996(6) . y
Zn1 O1' 2.031(16) . ?
Zn1 N3' 2.060(18) . ?
Zn1 N3 2.095(18) . y
C1 N1 1.305(9) . ?
C1 N2 1.321(10) . ?
C1 H1 0.9600 . ?
C2 C3 1.333(11) . ?
C2 N1 1.389(9) . ?
C2 H2 0.9601 . ?
C3 N2 1.373(9) . ?
C3 H3 0.9600 . ?
C4 C5 1.394(9) 3_655 ?
C4 C5 1.396(9) . ?
C4 N2 1.415(8) . ?
C5 C4 1.394(9) 2_545 ?
C5 H5 0.9600 . ?
C6 N4' 1.205(14) . ?
C6 N3' 1.241(19) . ?
C6 N3 1.301(19) . ?
C6 N4 1.418(15) . ?
C6 H6 0.9602 . ?
C7' C8' 1.32(2) . ?
C7' N3' 1.37(2) . ?
C7' N3 1.57(2) . ?
C7' H7' 0.9600 . ?
C7 C8 1.36(2) . ?
C7 N3 1.40(2) . ?
C7 C22' 1.60(2) 4_656 ?
C7 H7 0.9600 . ?
C8' N4' 1.40(2) . ?
C8' H8' 0.9599 . ?
C8 N4 1.35(2) . ?
C8 H8 0.9601 . ?
C9 C10' 1.06(2) . ?
C9 C10 1.38(3) . ?
C9 N4 1.38(2) . ?
C9 C10 1.46(3) 2 ?
C9 N4' 1.52(2) . ?
C9' C10 1.08(3) 2 ?
C9' C10' 1.36(3) . ?
C9' C10' 1.39(3) 2 ?
C9' N4' 1.47(2) . ?
C9' N4 1.60(2) . ?
C9' C10 1.69(3) . ?
C10' C9' 1.39(3) 3 ?
C10' H10A 0.9598 . ?
C10' H10B 1.1434 . ?
C10 C9' 1.08(3) 3 ?
C10 C9 1.46(3) 3 ?
C10 H10A 1.1149 . ?
C10 H10B 0.9598 . ?
C11' C11 0.60(2) . ?
C11' O1' 1.12(2) . ?
C11' O1 1.24(2) . ?
C11' O2' 1.25(2) . ?
C11' C12' 1.48(3) . ?
C11' O2 1.50(2) . ?
C11 O1 1.17(2) . ?
C11 O2 1.20(2) . ?
C11 O1' 1.27(3) . ?
C11 C12 1.53(3) . ?
C11 C12' 1.53(3) . ?
C12' C17' 1.41(3) . ?
C12' C13 1.42(2) . ?
C13 C14 1.350(13) . ?
C13 H13 0.9601 . ?
C14 C15 1.17(2) . ?
C14 C15' 1.51(2) . ?
C14 H14 0.9599 . ?
C15 C16 1.36(3) . ?
C15 C18 1.51(2) . ?
C15' C16' 1.43(3) . ?
C15' C18' 1.44(2) . ?
C15' C16 1.52(3) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9602 . ?
C16' C17' 1.42(3) . ?
C16' H16' 0.9600 . ?
C17 H17 0.9598 . ?
C17' H17' 0.9599 . ?
C18 C18' 0.98(2) . ?
C18 C19 1.346(19) . ?
C18 C23 1.45(2) . ?
C18' C19 1.42(2) . ?
C18' C23' 1.45(3) . ?
C19 C20 1.386(12) . ?
C19 H19 0.9600 . ?
C20 C21 1.295(19) . ?
C20 C21' 1.48(2) . ?
C20 H20 0.9597 . ?
C21 C22 1.37(2) . ?
C21 C24 1.57(2) . ?
C21' C22' 1.36(2) . ?
C21' C24 1.568(19) . ?
C22' C23' 1.36(2) . ?
C22' H22' 0.9598 . ?
C22 C23 1.35(2) . ?
C22 H22 0.9598 . ?
C23 H23 0.9599 . ?
C23' H23' 0.9600 . ?
C24 O3 1.174(17) . ?
C24 O4 1.254(13) . ?
C24 O3' 1.49(2) . ?
N3 N3' 0.647(15) . ?
N4 N4' 0.879(15) . ?
O3' O3 0.984(18) . ?
O4 Zn1 1.936(6) 2_654 ?
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
_platon_squeeze_void_content
1 0.667 0.333 0.202 10 1 ' '
2 0.333 0.667 0.275 7 1 ' '
3 0.000 0.000 0.500 175 91 ' '
4 0.667 0.333 0.725 7 3 ' '
5 0.333 0.667 0.797 10 3 ' '
