#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:25:36 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177876 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/81/7038135.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_7038135
loop_
_publ_author_name
'Saini, Anoop Kumar'
'Srivastava, Mansi'
'Sharma, Vinay'
'Mishra, Veenu'
'Mobin, Shaikh M.'
_publ_section_title
;
 A highly selective, sensitive and reversible fluorescence chemosensor for
 Zn(2+) and its cell viability.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3927
_journal_page_last               3935
_journal_paper_doi               10.1039/c5dt04945h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C62 H48 N4 O4 Zn2'
_chemical_formula_weight         1043.78
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   35.3364(6)
_cell_length_b                   35.3364(6)
_cell_length_c                   10.7274(2)
_cell_measurement_reflns_used    6888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.9380
_cell_measurement_theta_min      3.4620
_cell_volume                     11600.3(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28599
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.050
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_platon_squeeze_details
;
;
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+23.9397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3910
_reflns_number_total             4541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04945h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038134--7038135.cif.'
_cod_database_code               7038135
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.883
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.31998(2) 0.10303(2) 0.90487(3) 0.03328(11) Uani 1 1 d . .
N1 N 0.36459(7) 0.16615(6) 0.91405(17) 0.0271(4) Uani 1 1 d . .
N2 N 0.28504(7) 0.07550(6) 1.05651(17) 0.0277(4) Uani 1 1 d . .
O1 O 0.36008(7) 0.08481(6) 0.85283(18) 0.0453(5) Uani 1 1 d . .
O2 O 0.27077(6) 0.08027(6) 0.79525(16) 0.0417(5) Uani 1 1 d . .
C1 C 0.39992(10) 0.10982(9) 0.8179(2) 0.0372(6) Uani 1 1 d . .
C2 C 0.42197(11) 0.08806(10) 0.7710(3) 0.0462(7) Uani 1 1 d . .
H2 H 0.4072 0.0577 0.7684 0.055 Uiso 1 1 calc R U
C3 C 0.46337(11) 0.11044(11) 0.7307(2) 0.0460(7) Uani 1 1 d . .
H3 H 0.4765 0.0951 0.7005 0.055 Uiso 1 1 calc R U
C4 C 0.48765(10) 0.15622(10) 0.7323(2) 0.0410(7) Uani 1 1 d . .
C5 C 0.53095(11) 0.17876(12) 0.6897(3) 0.0532(8) Uani 1 1 d . .
H5 H 0.5434 0.1630 0.6578 0.064 Uiso 1 1 calc R U
C6 C 0.55504(11) 0.22279(13) 0.6939(3) 0.0600(9) Uani 1 1 d . .
H6 H 0.5838 0.2370 0.6662 0.072 Uiso 1 1 calc R U
C7 C 0.53655(11) 0.24696(12) 0.7400(3) 0.0541(8) Uani 1 1 d . .
H7 H 0.5532 0.2773 0.7439 0.065 Uiso 1 1 calc R U
C8 C 0.49391(9) 0.22590(10) 0.7795(3) 0.0417(7) Uani 1 1 d . .
H8 H 0.4818 0.2424 0.8080 0.050 Uiso 1 1 calc R U
C9 C 0.46789(9) 0.18008(9) 0.7782(2) 0.0344(6) Uani 1 1 d . .
C10 C 0.42276(9) 0.15602(9) 0.8228(2) 0.0307(6) Uani 1 1 d . .
C11 C 0.40425(8) 0.18023(8) 0.8755(2) 0.0274(5) Uani 1 1 d . .
H11 H 0.4232 0.2102 0.8833 0.033 Uiso 1 1 calc R U
C12 C 0.23206(9) 0.04867(8) 0.8215(2) 0.0339(6) Uani 1 1 d . .
C13 C 0.20059(10) 0.03419(10) 0.7218(3) 0.0442(7) Uani 1 1 d . .
H13 H 0.2097 0.0463 0.6429 0.053 Uiso 1 1 calc R U
C14 C 0.15868(10) 0.00382(10) 0.7389(3) 0.0467(7) Uani 1 1 d . .
H14 H 0.1393 -0.0036 0.6726 0.056 Uiso 1 1 calc R U
C15 C 0.14303(9) -0.01728(9) 0.8545(3) 0.0422(7) Uani 1 1 d . .
C16 C 0.09860(10) -0.04881(10) 0.8726(4) 0.0547(9) Uani 1 1 d . .
H16 H 0.0789 -0.0549 0.8076 0.066 Uiso 1 1 calc R U
C17 C 0.08380(11) -0.07052(11) 0.9823(4) 0.0643(10) Uani 1 1 d . .
H17 H 0.0543 -0.0906 0.9929 0.077 Uiso 1 1 calc R U
C18 C 0.11334(11) -0.06248(10) 1.0790(3) 0.0618(10) Uani 1 1 d . .
H18 H 0.1036 -0.0780 1.1532 0.074 Uiso 1 1 calc R U
C19 C 0.15699(10) -0.03161(9) 1.0651(3) 0.0455(7) Uani 1 1 d . .
H19 H 0.1763 -0.0270 1.1299 0.055 Uiso 1 1 calc R U
C20 C 0.17285(9) -0.00695(8) 0.9549(2) 0.0352(6) Uani 1 1 d . .
C21 C 0.21779(8) 0.02853(8) 0.9396(2) 0.0307(6) Uani 1 1 d . .
C22 C 0.24408(8) 0.04585(8) 1.0495(2) 0.0292(5) Uani 1 1 d . .
H22 H 0.2300 0.0344 1.1250 0.035 Uiso 1 1 calc R U
C23 C 0.35578(7) 0.19685(7) 0.9765(2) 0.0238(5) Uani 1 1 d . .
C24 C 0.32765(8) 0.20899(8) 0.9204(2) 0.0270(5) Uani 1 1 d . .
C25 C 0.31821(8) 0.23718(8) 0.9851(2) 0.0282(5) Uani 1 1 d . .
H25 H 0.2994 0.2453 0.9486 0.034 Uiso 1 1 calc R U
C26 C 0.33548(8) 0.25403(8) 1.1023(2) 0.0283(5) Uani 1 1 d . .
C27 C 0.30290(8) 0.09173(7) 1.1791(2) 0.0253(5) Uani 1 1 d . .
C28 C 0.37392(7) 0.21246(7) 1.0953(2) 0.0231(5) Uani 1 1 d . .
C29 C 0.30960(9) 0.19343(9) 0.7914(2) 0.0376(6) Uani 1 1 d . .
H29A H 0.3332 0.2039 0.7328 0.045 Uiso 1 1 calc R U
H29B H 0.2906 0.2045 0.7693 0.045 Uiso 1 1 calc R U
H29C H 0.2935 0.1621 0.7901 0.045 Uiso 1 1 calc R U
C30 C 0.32482(11) 0.28540(10) 1.1663(3) 0.0442(7) Uani 1 1 d . .
H30A H 0.3504 0.3139 1.1686 0.053 Uiso 1 1 calc R U
H30B H 0.3152 0.2756 1.2499 0.053 Uiso 1 1 calc R U
H30C H 0.3020 0.2868 1.1214 0.053 Uiso 1 1 calc R U
C31 C 0.40291(8) 0.19794(8) 1.1569(2) 0.0277(5) Uani 1 1 d . .
H31A H 0.4328 0.2177 1.1348 0.033 Uiso 1 1 calc R U
H31B H 0.3947 0.1690 1.1293 0.033 Uiso 1 1 calc R U
H31C H 0.3996 0.1979 1.2457 0.033 Uiso 1 1 calc R U
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
O1 Zn1 O2 110.52(9) . .
O1 Zn1 N2 117.41(9) . .
O2 Zn1 N2 94.94(8) . .
O1 Zn1 N1 94.98(8) . .
O2 Zn1 N1 123.14(8) . .
N2 Zn1 N1 117.42(8) . .
C11 N1 C23 117.3(2) . .
C11 N1 Zn1 120.86(16) . .
C23 N1 Zn1 121.39(15) . .
C22 N2 C27 117.5(2) . .
C22 N2 Zn1 121.31(16) . .
C27 N2 Zn1 120.72(15) . .
C1 O1 Zn1 126.47(17) . .
C12 O2 Zn1 125.23(16) . .
O1 C1 C10 125.3(2) . .
O1 C1 C2 115.8(3) . .
C10 C1 C2 118.9(3) . .
C3 C2 C1 121.5(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 122.3(3) . .
C2 C3 H3 118.8 . .
C4 C3 H3 118.8 . .
C3 C4 C5 121.1(3) . .
C3 C4 C9 119.3(3) . .
C5 C4 C9 119.7(3) . .
C6 C5 C4 121.6(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C8 C7 C6 119.9(3) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C7 C8 C9 122.0(3) . .
C7 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C8 C9 C4 116.9(3) . .
C8 C9 C10 124.1(2) . .
C4 C9 C10 118.9(3) . .
C1 C10 C11 122.6(2) . .
C1 C10 C9 119.1(2) . .
C11 C10 C9 118.3(2) . .
N1 C11 C10 128.8(2) . .
N1 C11 H11 115.6 . .
C10 C11 H11 115.6 . .
O2 C12 C21 125.9(2) . .
O2 C12 C13 116.2(2) . .
C21 C12 C13 117.9(2) . .
C14 C13 C12 122.1(3) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 122.0(3) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C16 121.7(3) . .
C14 C15 C20 119.1(3) . .
C16 C15 C20 119.2(3) . .
C17 C16 C15 121.8(3) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 119.4(3) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C19 C18 C17 120.4(3) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 121.4(3) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C15 117.6(3) . .
C19 C20 C21 123.5(2) . .
C15 C20 C21 119.0(2) . .
C12 C21 C22 121.9(2) . .
C12 C21 C20 119.5(2) . .
C22 C21 C20 117.9(2) . .
N2 C22 C21 128.0(2) . .
N2 C22 H22 116.0 . .
C21 C22 H22 116.0 . .
C24 C23 C28 121.5(2) . .
C24 C23 N1 119.1(2) . .
C28 C23 N1 119.3(2) . .
C25 C24 C23 117.9(2) . .
C25 C24 C29 120.8(2) . .
C23 C24 C29 121.2(2) . .
C24 C25 C26 123.2(2) . .
C24 C25 H25 118.4 . .
C26 C25 H25 118.4 . .
C27 C26 C25 117.1(2) 13_557 .
C27 C26 C30 122.3(2) 13_557 .
C25 C26 C30 120.6(2) . .
C26 C27 C28 122.7(2) 13_557 13_557
C26 C27 N2 118.5(2) 13_557 .
C28 C27 N2 118.7(2) 13_557 .
C27 C28 C23 117.6(2) 13_557 .
C27 C28 C31 121.3(2) 13_557 .
C23 C28 C31 121.1(2) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.910(2) .
Zn1 O2 1.9118(18) .
Zn1 N2 1.979(2) .
Zn1 N1 1.988(2) .
N1 C11 1.298(3) .
N1 C23 1.436(3) .
N2 C22 1.297(3) .
N2 C27 1.447(3) .
O1 C1 1.288(3) .
O2 C12 1.292(3) .
C1 C10 1.415(4) .
C1 C2 1.432(4) .
C2 C3 1.340(4) .
C2 H2 0.9300 .
C3 C4 1.402(4) .
C3 H3 0.9300 .
C4 C5 1.402(4) .
C4 C9 1.425(4) .
C5 C6 1.350(5) .
C5 H5 0.9300 .
C6 C7 1.400(4) .
C6 H6 0.9300 .
C7 C8 1.372(4) .
C7 H7 0.9300 .
C8 C9 1.407(4) .
C8 H8 0.9300 .
C9 C10 1.462(4) .
C10 C11 1.428(3) .
C11 H11 0.9300 .
C12 C21 1.417(4) .
C12 C13 1.440(4) .
C13 C14 1.337(4) .
C13 H13 0.9300 .
C14 C15 1.410(4) .
C14 H14 0.9300 .
C15 C16 1.412(4) .
C15 C20 1.421(4) .
C16 C17 1.359(5) .
C16 H16 0.9300 .
C17 C18 1.396(5) .
C17 H17 0.9300 .
C18 C19 1.382(4) .
C18 H18 0.9300 .
C19 C20 1.408(4) .
C19 H19 0.9300 .
C20 C21 1.459(4) .
C21 C22 1.435(3) .
C22 H22 0.9300 .
C23 C24 1.400(3) .
C23 C28 1.409(3) .
C24 C25 1.385(3) .
C24 C29 1.508(3) .
C25 C26 1.394(3) .
C25 H25 0.9300 .
C26 C27 1.393(3) 13_557
C26 C30 1.503(3) .
C27 C26 1.393(3) 13_557
C27 C28 1.400(3) 13_557
C28 C27 1.400(3) 13_557
C28 C31 1.508(3) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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_4
Zn1 O1 C1 C10 6.3(4) .
Zn1 O1 C1 C2 -173.81(18) .
O1 C1 C2 C3 179.4(3) .
C10 C1 C2 C3 -0.7(4) .
C1 C2 C3 C4 0.3(4) .
C2 C3 C4 C5 179.9(3) .
C2 C3 C4 C9 0.0(4) .
C3 C4 C5 C6 -178.2(3) .
C9 C4 C5 C6 1.7(4) .
C4 C5 C6 C7 -0.9(5) .
C5 C6 C7 C8 -0.7(5) .
C6 C7 C8 C9 1.6(5) .
C7 C8 C9 C4 -0.8(4) .
C7 C8 C9 C10 178.1(3) .
C3 C4 C9 C8 179.1(2) .
C5 C4 C9 C8 -0.8(4) .
C3 C4 C9 C10 0.2(4) .
C5 C4 C9 C10 -179.8(2) .
O1 C1 C10 C11 4.0(4) .
C2 C1 C10 C11 -175.9(2) .
O1 C1 C10 C9 -179.3(2) .
C2 C1 C10 C9 0.8(3) .
C8 C9 C10 C1 -179.4(2) .
C4 C9 C10 C1 -0.6(3) .
C8 C9 C10 C11 -2.6(4) .
C4 C9 C10 C11 176.3(2) .
C23 N1 C11 C10 173.1(2) .
Zn1 N1 C11 C10 0.3(3) .
C1 C10 C11 N1 -7.5(4) .
C9 C10 C11 N1 175.8(2) .
Zn1 O2 C12 C21 7.5(4) .
Zn1 O2 C12 C13 -175.02(18) .
O2 C12 C13 C14 -175.4(3) .
C21 C12 C13 C14 2.3(4) .
C12 C13 C14 C15 -2.7(5) .
C13 C14 C15 C16 179.0(3) .
C13 C14 C15 C20 -1.8(4) .
C14 C15 C16 C17 177.2(3) .
C20 C15 C16 C17 -2.0(4) .
C15 C16 C17 C18 -1.8(5) .
C16 C17 C18 C19 2.3(5) .
C17 C18 C19 C20 1.1(5) .
C18 C19 C20 C15 -4.8(4) .
C18 C19 C20 C21 174.6(3) .
C14 C15 C20 C19 -174.0(3) .
C16 C15 C20 C19 5.2(4) .
C14 C15 C20 C21 6.6(4) .
C16 C15 C20 C21 -174.2(2) .
O2 C12 C21 C22 9.1(4) .
C13 C12 C21 C22 -168.4(2) .
O2 C12 C21 C20 180.0(2) .
C13 C12 C21 C20 2.5(4) .
C19 C20 C21 C12 173.7(3) .
C15 C20 C21 C12 -6.9(4) .
C19 C20 C21 C22 -15.0(4) .
C15 C20 C21 C22 164.4(2) .
C27 N2 C22 C21 172.0(2) .
Zn1 N2 C22 C21 -0.4(4) .
C12 C21 C22 N2 -12.8(4) .
C20 C21 C22 N2 176.1(2) .
C11 N1 C23 C24 114.2(2) .
Zn1 N1 C23 C24 -73.1(2) .
C11 N1 C23 C28 -68.8(3) .
Zn1 N1 C23 C28 103.9(2) .
C28 C23 C24 C25 0.3(3) .
N1 C23 C24 C25 177.2(2) .
C28 C23 C24 C29 177.8(2) .
N1 C23 C24 C29 -5.3(3) .
C23 C24 C25 C26 0.3(4) .
C29 C24 C25 C26 -177.2(2) .
C24 C25 C26 C27 0.5(4) 13_557
C24 C25 C26 C30 178.5(2) .
C22 N2 C27 C26 107.5(3) 13_557
Zn1 N2 C27 C26 -80.1(2) 13_557
C22 N2 C27 C28 -75.5(3) 13_557
Zn1 N2 C27 C28 96.9(2) 13_557
C24 C23 C28 C27 -1.7(3) 13_557
N1 C23 C28 C27 -178.6(2) 13_557
C24 C23 C28 C31 177.8(2) .
N1 C23 C28 C31 0.9(3) .
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 0.000 0.000 -0.004 311 18 ' '
2 0.014 0.628 0.034 14 0 ' '
3 0.039 0.720 0.367 14 0 ' '
4 0.053 0.348 0.299 14 0 ' '
5 0.333 0.667 0.772 310 18 ' '
6 0.280 0.319 0.367 14 0 ' '
7 0.295 0.947 0.299 14 0 ' '
8 0.319 0.039 0.633 14 0 ' '
9 0.348 0.295 0.701 14 0 ' '
10 0.372 0.386 0.034 14 0 ' '
11 0.386 0.014 0.966 14 0 ' '
12 0.667 0.333 0.438 310 18 ' '
13 0.614 0.986 0.034 14 0 ' '
14 0.628 0.614 0.966 14 0 ' '
15 0.652 0.705 0.299 14 0 ' '
16 0.681 0.961 0.367 14 0 ' '
17 0.705 0.053 0.701 14 0 ' '
18 0.720 0.681 0.633 14 0 ' '
19 0.947 0.652 0.701 14 0 ' '
20 0.961 0.280 0.633 14 0 ' '
21 0.986 0.372 0.966 14 0 ' '
