#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032699.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_7032699
loop_
_publ_author_name
'Gerling, Kimberly A.'
'Rezayee, Nomaan M.'
'Rheingold, Arnold L.'
'Green, David B.'
'Fritsch, Joseph M.'
_publ_section_title
;
 Synthesis and structures of bis-ligated zinc complexes supported by
 tridentate ketoimines that initiate l-lactide polymerization.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16498
_journal_page_last               16508
_journal_paper_doi               10.1039/c4dt01607f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C50 H38 N4 O2 Zn, 4(C H2 Cl2)'
_chemical_formula_sum            'C54 H46 Cl8 N4 O2 Zn'
_chemical_formula_weight         1131.92
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Air-sensitive
_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                 105.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4261(19)
_cell_length_b                   18.3114(19)
_cell_length_c                   17.7719(19)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      3.74
_cell_volume                     5766.6(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.937
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38222
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
an unidentified solvent molecule was squeezed from final refinements
;
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                6383
_reflns_number_total             8315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01607f2.cif
_cod_data_source_block           pep311m-squ
_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/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032698--7032704.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032699
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C26 C 0.39171(14) 0.79759(13) 0.70259(15) 0.0392(6) Uani 1 1 d . . .
H26A H 0.3836 0.7520 0.6715 0.047 Uiso 1 1 calc R . .
H26B H 0.4300 0.7876 0.7527 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.30685(3) 0.82321(3) 0.72173(3) 0.03295(13) Uani 1 1 d . . .
Cl2 Cl 0.42624(3) 0.86609(3) 0.65095(3) 0.03820(15) Uani 1 1 d . . .
Cl3 Cl 0.17865(5) 0.12871(4) 0.32632(4) 0.0618(2) Uani 1 1 d DU . .
Cl4 Cl 0.2743(3) 0.1524(2) 0.4813(2) 0.0641(11) Uani 0.34 1 d PDU A 1
C27 C 0.2673(10) 0.1124(15) 0.3914(9) 0.070(5) Uani 0.34 1 d PDU A 1
H27A H 0.2755 0.0591 0.3983 0.084 Uiso 0.34 1 calc PR A 1
H27B H 0.3071 0.1323 0.3694 0.084 Uiso 0.34 1 calc PR A 1
Cl4A Cl 0.24348(17) 0.1960(2) 0.47602(13) 0.0686(8) Uani 0.34 1 d PDU . 2
C27A C 0.2522(6) 0.1334(7) 0.4076(6) 0.055(3) Uani 0.34 1 d PDU A 2
H27C H 0.2983 0.1450 0.3916 0.066 Uiso 0.34 1 calc PR A 2
H27D H 0.2595 0.0845 0.4325 0.066 Uiso 0.34 1 calc PR A 2
Cl4B Cl 0.2978(4) 0.1205(3) 0.4861(3) 0.0893(18) Uani 0.32 1 d PDU A 3
C27B C 0.2684(8) 0.0962(11) 0.3879(6) 0.043(3) Uani 0.32 1 d PDU A 3
H27E H 0.2673 0.0422 0.3854 0.052 Uiso 0.32 1 calc PR A 3
H27F H 0.3080 0.1125 0.3636 0.052 Uiso 0.32 1 calc PR A 3
Zn1 Zn 0.0000 0.105506(15) 0.7500 0.01486(9) Uani 1 2 d S . .
O1 O 0.01484(7) 0.18194(7) 0.84078(7) 0.0180(3) Uani 1 1 d . . .
N1 N 0.11573(9) 0.11634(8) 0.75824(8) 0.0155(3) Uani 1 1 d . . .
N2 N 0.05417(8) 0.02676(8) 0.84374(8) 0.0171(3) Uani 1 1 d . . .
C1 C 0.16033(10) 0.09869(9) 0.83385(9) 0.0164(3) Uani 1 1 d . . .
C2 C 0.23007(10) 0.12880(10) 0.87086(10) 0.0198(4) Uani 1 1 d . . .
H2 H 0.2523 0.1626 0.8433 0.024 Uiso 1 1 calc R . .
C3 C 0.26870(11) 0.11031(11) 0.94848(11) 0.0237(4) Uani 1 1 d . . .
H3 H 0.3163 0.1320 0.9723 0.028 Uiso 1 1 calc R . .
C4 C 0.23865(11) 0.06144(11) 0.99015(10) 0.0243(4) Uani 1 1 d . . .
H4 H 0.2659 0.0483 1.0419 0.029 Uiso 1 1 calc R . .
C5 C 0.16667(11) 0.03077(10) 0.95559(10) 0.0211(4) Uani 1 1 d . . .
C6 C 0.12618(10) 0.05117(10) 0.87833(10) 0.0178(3) Uani 1 1 d . . .
C7 C 0.13135(12) -0.02036(11) 0.99426(11) 0.0263(4) Uani 1 1 d . . .
H7 H 0.1567 -0.0364 1.0456 0.032 Uiso 1 1 calc R . .
C8 C 0.06146(12) -0.04639(11) 0.95805(11) 0.0261(4) Uani 1 1 d . . .
H8 H 0.0383 -0.0814 0.9834 0.031 Uiso 1 1 calc R . .
C9 C 0.02307(11) -0.02092(10) 0.88196(10) 0.0210(4) Uani 1 1 d . . .
C10 C -0.05438(12) -0.04905(11) 0.84234(12) 0.0282(4) Uani 1 1 d . . .
H10A H -0.0700 -0.0314 0.7882 0.042 Uiso 1 1 calc R . .
H10B H -0.0900 -0.0316 0.8703 0.042 Uiso 1 1 calc R . .
H10C H -0.0538 -0.1026 0.8426 0.042 Uiso 1 1 calc R . .
C11 C -0.02589(10) 0.18602(9) 0.88812(9) 0.0160(3) Uani 1 1 d . . .
C12 C 0.01288(10) 0.21458(10) 0.96835(10) 0.0186(3) Uani 1 1 d . . .
C13 C 0.09060(11) 0.20508(10) 0.99627(11) 0.0222(4) Uani 1 1 d . . .
H13 H 0.1175 0.1831 0.9636 0.027 Uiso 1 1 calc R . .
C14 C 0.12933(12) 0.22714(12) 1.07090(11) 0.0292(4) Uani 1 1 d . . .
H14 H 0.1823 0.2196 1.0893 0.035 Uiso 1 1 calc R . .
C15 C 0.09114(13) 0.26017(14) 1.11901(12) 0.0392(6) Uani 1 1 d . . .
H15 H 0.1177 0.2755 1.1702 0.047 Uiso 1 1 calc R . .
C16 C 0.01423(14) 0.27057(16) 1.09189(14) 0.0467(7) Uani 1 1 d . . .
H16 H -0.0121 0.2935 1.1246 0.056 Uiso 1 1 calc R . .
C17 C -0.02532(12) 0.24774(13) 1.01704(12) 0.0346(5) Uani 1 1 d . . .
H17 H -0.0784 0.2548 0.9992 0.042 Uiso 1 1 calc R . .
C18 C 0.14479(10) 0.13300(9) 0.69950(9) 0.0155(3) Uani 1 1 d . . .
C19 C 0.22493(10) 0.11579(10) 0.70106(9) 0.0177(3) Uani 1 1 d . . .
C20 C 0.25390(11) 0.04516(11) 0.71850(11) 0.0241(4) Uani 1 1 d . . .
H20 H 0.2242 0.0084 0.7335 0.029 Uiso 1 1 calc R . .
C21 C 0.32632(13) 0.02911(13) 0.71379(13) 0.0337(5) Uani 1 1 d . . .
H21 H 0.3456 -0.0190 0.7246 0.040 Uiso 1 1 calc R . .
C22 C 0.37079(13) 0.08303(15) 0.69330(13) 0.0376(5) Uani 1 1 d . . .
H22 H 0.4204 0.0717 0.6907 0.045 Uiso 1 1 calc R . .
C23 C 0.34272(12) 0.15294(13) 0.67680(12) 0.0319(5) Uani 1 1 d . . .
H23 H 0.3731 0.1899 0.6633 0.038 Uiso 1 1 calc R . .
C24 C 0.26982(11) 0.16918(11) 0.68003(10) 0.0233(4) Uani 1 1 d . . .
H24 H 0.2504 0.2171 0.6678 0.028 Uiso 1 1 calc R . .
C25 C 0.10134(10) 0.16351(10) 0.62864(9) 0.0177(3) Uani 1 1 d . . .
H25 H 0.1256 0.1694 0.5882 0.021 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
Cl1 C26 Cl2 112.15(12) . .
Cl1 C26 H26A 109.2 . .
Cl2 C26 H26A 109.2 . .
Cl1 C26 H26B 109.2 . .
Cl2 C26 H26B 109.2 . .
H26A C26 H26B 107.9 . .
Cl4 C27 Cl3 111.0(9) . .
Cl4 C27 H27A 109.4 . .
Cl3 C27 H27A 109.4 . .
Cl4 C27 H27B 109.4 . .
Cl3 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
Cl3 C27A Cl4A 115.5(6) . .
Cl3 C27A H27C 108.4 . .
Cl4A C27A H27C 108.4 . .
Cl3 C27A H27D 108.4 . .
Cl4A C27A H27D 108.4 . .
H27C C27A H27D 107.5 . .
Cl4B C27B Cl3 120.2(8) . .
Cl4B C27B H27E 107.3 . .
Cl3 C27B H27E 107.3 . .
Cl4B C27B H27F 107.3 . .
Cl3 C27B H27F 107.3 . .
H27E C27B H27F 106.9 . .
O1 Zn1 O1 96.23(7) . 2_556
O1 Zn1 N1 88.14(5) . .
O1 Zn1 N1 84.65(5) 2_556 .
O1 Zn1 N1 84.65(5) . 2_556
O1 Zn1 N1 88.14(5) 2_556 2_556
N1 Zn1 N1 169.20(8) . 2_556
O1 Zn1 N2 161.28(5) . 2_556
O1 Zn1 N2 85.37(5) 2_556 2_556
N1 Zn1 N2 110.57(5) . 2_556
N1 Zn1 N2 76.76(5) 2_556 2_556
O1 Zn1 N2 85.37(5) . .
O1 Zn1 N2 161.28(5) 2_556 .
N1 Zn1 N2 76.76(5) . .
N1 Zn1 N2 110.57(5) 2_556 .
N2 Zn1 N2 99.09(8) 2_556 .
C11 O1 Zn1 124.84(11) . .
C18 N1 C1 123.07(15) . .
C18 N1 Zn1 125.71(12) . .
C1 N1 Zn1 111.10(11) . .
C9 N2 C6 118.92(15) . .
C9 N2 Zn1 129.91(12) . .
C6 N2 Zn1 107.71(11) . .
C2 C1 N1 125.74(16) . .
C2 C1 C6 118.03(15) . .
N1 C1 C6 115.89(15) . .
C1 C2 C3 121.49(17) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C4 C3 C2 121.00(18) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 119.56(16) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C7 123.40(17) . .
C4 C5 C6 119.74(16) . .
C7 C5 C6 116.86(17) . .
N2 C6 C5 122.21(16) . .
N2 C6 C1 117.83(15) . .
C5 C6 C1 119.95(16) . .
C8 C7 C5 120.18(17) . .
C8 C7 H7 119.9 . .
C5 C7 H7 119.9 . .
C7 C8 C9 119.69(17) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
N2 C9 C8 121.99(18) . .
N2 C9 C10 118.30(16) . .
C8 C9 C10 119.70(17) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O1 C11 C25 124.89(15) . 2_556
O1 C11 C12 115.73(15) . .
C25 C11 C12 119.33(15) 2_556 .
C13 C12 C17 118.55(17) . .
C13 C12 C11 118.02(16) . .
C17 C12 C11 123.39(17) . .
C14 C13 C12 121.02(18) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.2(2) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 119.43(19) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.7(2) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C12 120.1(2) . .
C16 C17 H17 119.9 . .
C12 C17 H17 119.9 . .
N1 C18 C25 122.61(16) . .
N1 C18 C19 122.78(15) . .
C25 C18 C19 114.47(14) . .
C24 C19 C20 119.20(17) . .
C24 C19 C18 119.97(16) . .
C20 C19 C18 120.69(16) . .
C21 C20 C19 119.69(19) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 120.6(2) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 119.9(2) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 119.9(2) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C19 120.70(19) . .
C23 C24 H24 119.6 . .
C19 C24 H24 119.6 . .
C11 C25 C18 126.43(16) 2_556 .
C11 C25 H25 116.8 2_556 .
C18 C25 H25 116.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26 Cl1 1.753(2) .
C26 Cl2 1.772(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
Cl3 C27A 1.690(10) .
Cl3 C27 1.750(13) .
Cl3 C27B 1.815(10) .
Cl4 C27 1.730(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
Cl4A C27A 1.712(9) .
C27A H27C 0.9900 .
C27A H27D 0.9900 .
Cl4B C27B 1.737(9) .
C27B H27E 0.9900 .
C27B H27F 0.9900 .
Zn1 O1 2.0963(12) .
Zn1 O1 2.0963(12) 2_556
Zn1 N1 2.1063(15) .
Zn1 N1 2.1063(15) 2_556
Zn1 N2 2.2225(14) 2_556
Zn1 N2 2.2225(14) .
O1 C11 1.2741(19) .
N1 C18 1.333(2) .
N1 C1 1.407(2) .
N2 C9 1.329(2) .
N2 C6 1.375(2) .
C1 C2 1.387(2) .
C1 C6 1.432(2) .
C2 C3 1.409(2) .
C2 H2 0.9500 .
C3 C4 1.371(3) .
C3 H3 0.9500 .
C4 C5 1.416(3) .
C4 H4 0.9500 .
C5 C7 1.420(3) .
C5 C6 1.421(2) .
C7 C8 1.358(3) .
C7 H7 0.9500 .
C8 C9 1.422(3) .
C8 H8 0.9500 .
C9 C10 1.499(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C25 1.402(2) 2_556
C11 C12 1.503(2) .
C12 C13 1.392(3) .
C12 C17 1.395(3) .
C13 C14 1.383(3) .
C13 H13 0.9500 .
C14 C15 1.386(3) .
C14 H14 0.9500 .
C15 C16 1.379(4) .
C15 H15 0.9500 .
C16 C17 1.394(3) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C25 1.409(2) .
C18 C19 1.503(2) .
C19 C24 1.396(3) .
C19 C20 1.401(3) .
C20 C21 1.391(3) .
C20 H20 0.9500 .
C21 C22 1.394(3) .
C21 H21 0.9500 .
C22 C23 1.382(3) .
C22 H22 0.9500 .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C11 1.402(2) 2_556
C25 H25 0.9500 .
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
C27A Cl3 C27 Cl4 8(2) . .
C27B Cl3 C27 Cl4 -135(10) . .
C27 Cl3 C27A Cl4A 174(5) . .
C27B Cl3 C27A Cl4A -173.4(18) . .
Cl4A Cl4A C27A Cl3 -87.8(11) 7_556 .
C27A Cl3 C27B Cl4B 19.1(10) . .
C27 Cl3 C27B Cl4B 45(7) . .
O1 Zn1 O1 C11 121.88(14) 2_556 .
N1 Zn1 O1 C11 -153.71(14) . .
N1 Zn1 O1 C11 34.34(13) 2_556 .
N2 Zn1 O1 C11 27.9(2) 2_556 .
N2 Zn1 O1 C11 -76.86(14) . .
O1 Zn1 N1 C18 -125.66(14) . .
O1 Zn1 N1 C18 -29.23(14) 2_556 .
N1 Zn1 N1 C18 -77.57(14) 2_556 .
N2 Zn1 N1 C18 53.78(15) 2_556 .
N2 Zn1 N1 C18 148.66(15) . .
O1 Zn1 N1 C1 58.39(11) . .
O1 Zn1 N1 C1 154.82(11) 2_556 .
N1 Zn1 N1 C1 106.48(11) 2_556 .
N2 Zn1 N1 C1 -122.17(11) 2_556 .
N2 Zn1 N1 C1 -27.29(11) . .
O1 Zn1 N2 C9 96.06(16) . .
O1 Zn1 N2 C9 -168.19(15) 2_556 .
N1 Zn1 N2 C9 -174.76(16) . .
N1 Zn1 N2 C9 13.55(17) 2_556 .
N2 Zn1 N2 C9 -65.63(15) 2_556 .
O1 Zn1 N2 C6 -62.20(11) . .
O1 Zn1 N2 C6 33.5(2) 2_556 .
N1 Zn1 N2 C6 26.98(11) . .
N1 Zn1 N2 C6 -144.71(11) 2_556 .
N2 Zn1 N2 C6 136.12(12) 2_556 .
C18 N1 C1 C2 35.0(3) . .
Zn1 N1 C1 C2 -148.94(15) . .
C18 N1 C1 C6 -151.89(16) . .
Zn1 N1 C1 C6 24.18(18) . .
N1 C1 C2 C3 176.60(17) . .
C6 C1 C2 C3 3.6(3) . .
C1 C2 C3 C4 0.3(3) . .
C2 C3 C4 C5 -2.0(3) . .
C3 C4 C5 C7 179.78(19) . .
C3 C4 C5 C6 -0.3(3) . .
C9 N2 C6 C5 -4.1(3) . .
Zn1 N2 C6 C5 156.94(14) . .
C9 N2 C6 C1 175.87(16) . .
Zn1 N2 C6 C1 -23.07(18) . .
C4 C5 C6 N2 -175.76(17) . .
C7 C5 C6 N2 4.1(3) . .
C4 C5 C6 C1 4.2(3) . .
C7 C5 C6 C1 -175.85(17) . .
C2 C1 C6 N2 174.19(16) . .
N1 C1 C6 N2 0.5(2) . .
C2 C1 C6 C5 -5.8(3) . .
N1 C1 C6 C5 -179.49(15) . .
C4 C5 C7 C8 178.63(19) . .
C6 C5 C7 C8 -1.3(3) . .
C5 C7 C8 C9 -1.5(3) . .
C6 N2 C9 C8 1.2(3) . .
Zn1 N2 C9 C8 -155.05(14) . .
C6 N2 C9 C10 -177.87(16) . .
Zn1 N2 C9 C10 25.9(2) . .
C7 C8 C9 N2 1.6(3) . .
C7 C8 C9 C10 -179.36(19) . .
Zn1 O1 C11 C25 -27.1(2) . 2_556
Zn1 O1 C11 C12 150.31(12) . .
O1 C11 C12 C13 -26.7(2) . .
C25 C11 C12 C13 150.91(17) 2_556 .
O1 C11 C12 C17 155.58(19) . .
C25 C11 C12 C17 -26.8(3) 2_556 .
C17 C12 C13 C14 0.7(3) . .
C11 C12 C13 C14 -177.11(17) . .
C12 C13 C14 C15 -0.9(3) . .
C13 C14 C15 C16 0.2(4) . .
C14 C15 C16 C17 0.5(4) . .
C15 C16 C17 C12 -0.6(4) . .
C13 C12 C17 C16 0.0(3) . .
C11 C12 C17 C16 177.7(2) . .
C1 N1 C18 C25 -167.92(16) . .
Zn1 N1 C18 C25 16.6(2) . .
C1 N1 C18 C19 16.7(3) . .
Zn1 N1 C18 C19 -158.80(12) . .
N1 C18 C19 C24 -132.75(18) . .
C25 C18 C19 C24 51.5(2) . .
N1 C18 C19 C20 51.5(2) . .
C25 C18 C19 C20 -124.28(18) . .
C24 C19 C20 C21 -0.7(3) . .
C18 C19 C20 C21 175.13(17) . .
C19 C20 C21 C22 1.2(3) . .
C20 C21 C22 C23 -0.6(3) . .
C21 C22 C23 C24 -0.6(3) . .
C22 C23 C24 C19 1.1(3) . .
C20 C19 C24 C23 -0.4(3) . .
C18 C19 C24 C23 -176.28(16) . .
N1 C18 C25 C11 5.7(3) . 2_556
C19 C18 C25 C11 -178.57(17) . 2_556
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 0.500 0.000 0.000 147 19 ' '
2 0.000 0.500 0.000 147 19 ' '
3 1.000 0.202 0.250 21 0 ' '
4 0.500 0.702 0.250 21 0 ' '
5 0.500 0.000 0.500 147 19 ' '
6 1.000 0.500 0.500 147 19 ' '
7 0.500 0.297 0.750 21 0 ' '
8 1.000 0.797 0.750 21 0 ' '
