#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:46:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179077 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303910.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_4303910
loop_
_publ_author_name
'Raquel Ferreirós-Martínez'
'David Esteban-Gómez'
'Andrés de Blas'
'Carlos Platas-Iglesias'
'Teresa Rodríguez-Blas'
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruna
Campus da Zapateira s/n
15071 A Coruna
Spain
;
_publ_contact_author_email       ucambv@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andres'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
Eight-Coordinate Zn(II), Cd(II), and Pb(II) Complexes Based on a
1,7-Diaza-12-crown-4 Platform Endowed with a Remarkable Selectivity over
Ca(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11821
_journal_page_last               11831
_journal_paper_doi               10.1021/ic901883h
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H26 Cl2 N4 O6 Zn2, H2 O'
_chemical_formula_sum            'C22 H28 Cl2 N4 O7 Zn2'
_chemical_formula_weight         662.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2008-12-31T01:08:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.276(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.181(2)
_cell_length_b                   13.417(5)
_cell_length_c                   13.370(2)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.61
_cell_measurement_wavelength     0.71073
_cell_volume                     5138(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.055
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker (2001). SADABS. Bruker AXS Inc., Madison,
Wisconsin, USA. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+7.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3727
_reflns_number_total             5320
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901883h_si_002_4.cif
_cod_data_source_block           compound3b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4303910
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
Zn2 Zn 0.625168(15) 0.26071(3) 0.12296(3) 0.01879(12) Uani 1 1 d . . .
Zn1 Zn 0.626928(14) 0.66971(3) 0.19121(3) 0.01668(12) Uani 1 1 d . . .
Cl1 Cl 0.67511(3) 0.21222(8) 0.29036(8) 0.0292(2) Uani 1 1 d . A .
Cl2 Cl 0.58180(6) 0.12867(9) 0.03214(11) 0.0697(5) Uani 1 1 d . A 1
O2 O 0.58066(8) 0.35795(17) 0.1378(2) 0.0179(6) Uani 1 1 d U A .
O1 O 0.62833(8) 0.49014(18) 0.1689(2) 0.0186(6) Uani 1 1 d U A .
O4 O 0.68377(9) 0.82945(18) 0.2474(2) 0.0193(6) Uani 1 1 d . . .
C13 C 0.71700(13) 0.8142(3) 0.1999(3) 0.0196(8) Uani 1 1 d . . .
H13A H 0.7439 0.7763 0.2513 0.023 Uiso 1 1 calc R . .
H13B H 0.7286 0.8796 0.1869 0.023 Uiso 1 1 calc R . .
O3 O 0.57689(8) 0.67056(19) -0.0222(2) 0.0192(6) Uani 1 1 d . . .
N3 N 0.67489(10) 0.6604(2) 0.1043(2) 0.0151(6) Uani 1 1 d . . .
N1 N 0.56150(10) 0.6148(2) 0.1638(2) 0.0149(6) Uani 1 1 d . . .
N2 N 0.58452(10) 0.8098(2) 0.1485(2) 0.0174(7) Uani 1 1 d . . .
C11 C 0.65151(13) 0.6152(3) -0.0058(3) 0.0191(8) Uani 1 1 d . . .
H11A H 0.6431 0.5453 0.0021 0.023 Uiso 1 1 calc R . .
H11B H 0.6737 0.6141 -0.0421 0.023 Uiso 1 1 calc R . .
C9 C 0.54631(13) 0.7552(3) -0.0464(3) 0.0209(8) Uani 1 1 d . . .
H9A H 0.5168 0.7363 -0.0402 0.025 Uiso 1 1 calc R . .
H9B H 0.5389 0.7775 -0.122 0.025 Uiso 1 1 calc R . .
C3 C 0.50631(12) 0.4826(3) 0.1280(3) 0.0162(8) Uani 1 1 d . . .
H3 H 0.4998 0.4132 0.1228 0.019 Uiso 1 1 calc R . .
C4 C 0.47135(13) 0.5514(3) 0.1130(3) 0.0191(8) Uani 1 1 d . . .
H4 H 0.4403 0.5296 0.0961 0.023 Uiso 1 1 calc R . .
C1 C 0.59046(12) 0.4503(3) 0.1541(3) 0.0150(8) Uani 1 1 d U . .
C16 C 0.71217(13) 0.5912(3) 0.1727(3) 0.0181(8) Uani 1 1 d . . .
H16A H 0.7407 0.603 0.1588 0.022 Uiso 1 1 calc R . .
H16B H 0.702 0.5217 0.1514 0.022 Uiso 1 1 calc R . .
C8 C 0.56934(14) 0.8393(3) 0.0317(3) 0.0226(9) Uani 1 1 d . . .
H8A H 0.5969 0.8627 0.019 0.027 Uiso 1 1 calc R . .
H8B H 0.5472 0.8956 0.0164 0.027 Uiso 1 1 calc R . .
C12 C 0.69598(13) 0.7583(3) 0.0944(3) 0.0194(8) Uani 1 1 d . . .
H12A H 0.6715 0.8003 0.0407 0.023 Uiso 1 1 calc R . .
H12B H 0.7205 0.7464 0.0662 0.023 Uiso 1 1 calc R . .
C7 C 0.54281(13) 0.7877(3) 0.1718(3) 0.0203(8) Uani 1 1 d . . .
H7A H 0.5168 0.8311 0.126 0.024 Uiso 1 1 calc R . .
H7B H 0.5498 0.8037 0.2489 0.024 Uiso 1 1 calc R . .
C5 C 0.48167(12) 0.6517(3) 0.1226(3) 0.0167(8) Uani 1 1 d . . .
H5 H 0.4578 0.6998 0.1103 0.02 Uiso 1 1 calc R . .
C6 C 0.52786(12) 0.6813(3) 0.1508(3) 0.0151(8) Uani 1 1 d . . .
C10 C 0.60811(12) 0.6710(3) -0.0768(3) 0.0209(8) Uani 1 1 d . . .
H10A H 0.6161 0.7403 -0.0881 0.025 Uiso 1 1 calc R . .
H10B H 0.5934 0.6382 -0.1486 0.025 Uiso 1 1 calc R . .
C14 C 0.65572(12) 0.9172(3) 0.2109(3) 0.0189(8) Uani 1 1 d . . .
H14A H 0.6511 0.933 0.135 0.023 Uiso 1 1 calc R . .
H14B H 0.6712 0.9748 0.2577 0.023 Uiso 1 1 calc R . .
C2 C 0.55110(12) 0.5170(3) 0.1507(3) 0.0147(7) Uani 1 1 d U A .
C15 C 0.60964(13) 0.8960(3) 0.2178(3) 0.0197(8) Uani 1 1 d . . .
H15A H 0.615 0.8818 0.2945 0.024 Uiso 1 1 calc R . .
H15B H 0.5897 0.956 0.1949 0.024 Uiso 1 1 calc R . .
O1W O 0.6319(2) 0.9385(4) -0.0925(4) 0.111 Uani 1 1 d D . .
C17 C 0.72367(12) 0.6038(3) 0.2923(3) 0.0163(8) Uani 1 1 d . . .
C18 C 0.76800(13) 0.5865(3) 0.3704(3) 0.0219(9) Uani 1 1 d . . .
H18 H 0.7928 0.5696 0.3493 0.026 Uiso 1 1 calc R . .
N4 N 0.68864(10) 0.6321(2) 0.3199(2) 0.0155(7) Uani 1 1 d . . .
C21 C 0.69627(13) 0.6419(3) 0.4253(3) 0.0162(8) Uani 1 1 d . . .
C19 C 0.77586(14) 0.5941(3) 0.4790(3) 0.0252(9) Uani 1 1 d . . .
H19 H 0.8059 0.5807 0.5337 0.03 Uiso 1 1 calc R . .
C20 C 0.73923(13) 0.6217(3) 0.5075(3) 0.0212(9) Uani 1 1 d . . .
H20 H 0.7436 0.6265 0.5817 0.025 Uiso 1 1 calc R . .
C22 C 0.65547(13) 0.6788(3) 0.4487(3) 0.0181(8) Uani 1 1 d . . .
O5 O 0.61950(9) 0.7017(2) 0.3699(2) 0.0228(6) Uani 1 1 d . . .
O6 O 0.66296(9) 0.6825(2) 0.5495(2) 0.0244(6) Uani 1 1 d . . .
H1W H 0.6347 0.9952 -0.0434 0.12 Uiso 1 1 d D . .
H2W H 0.6017 0.9289 -0.1377 0.12 Uiso 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 0 '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 0.006 '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
_geom_angle_publ_flag
O6 Zn2 O2 112.29(11) 6_565 . yes
O6 Zn2 Cl1 107.02(8) 6_565 . yes
O2 Zn2 Cl1 109.13(8) . . yes
O6 Zn2 Cl2 112.61(9) 6_565 . yes
O2 Zn2 Cl2 106.05(9) . . yes
Cl1 Zn2 Cl2 109.71(5) . . yes
N1 Zn1 N4 126.12(11) . . yes
N1 Zn1 N3 135.03(11) . . yes
N4 Zn1 N3 79.93(11) . . yes
N1 Zn1 N2 79.12(11) . . yes
N4 Zn1 N2 132.58(11) . . yes
N3 Zn1 N2 111.38(11) . . yes
N1 Zn1 O1 71.85(10) . . yes
N4 Zn1 O1 78.75(10) . . yes
N3 Zn1 O1 80.33(9) . . yes
N2 Zn1 O1 147.00(10) . . yes
N1 Zn1 O5 76.99(10) . . yes
N4 Zn1 O5 70.03(10) . . yes
N3 Zn1 O5 146.41(9) . . yes
N2 Zn1 O5 80.37(10) . . yes
O1 Zn1 O5 107.30(9) . . yes
N1 Zn1 O3 71.97(10) . . yes
N4 Zn1 O3 148.29(10) . . yes
N3 Zn1 O3 70.79(9) . . yes
N2 Zn1 O3 71.67(10) . . yes
O1 Zn1 O3 84.49(8) . . yes
O5 Zn1 O3 141.31(8) . . yes
N1 Zn1 O4 146.14(10) . . yes
N4 Zn1 O4 70.69(10) . . yes
N3 Zn1 O4 71.77(9) . . yes
N2 Zn1 O4 70.12(10) . . yes
O1 Zn1 O4 141.42(8) . . yes
O5 Zn1 O4 84.09(8) . . yes
O3 Zn1 O4 109.80(8) . . yes
C1 O2 Zn2 122.0(2) . . ?
C1 O1 Zn1 112.7(2) . . ?
C13 O4 C14 114.8(3) . . ?
C13 O4 Zn1 106.00(19) . . ?
C14 O4 Zn1 108.27(19) . . ?
O4 C13 C12 111.4(3) . . ?
O4 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O4 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108 . . ?
C10 O3 C9 114.1(3) . . ?
C10 O3 Zn1 108.59(19) . . ?
C9 O3 Zn1 107.54(19) . . ?
C16 N3 C11 108.2(3) . . ?
C16 N3 C12 109.8(3) . . ?
C11 N3 C12 109.3(3) . . ?
C16 N3 Zn1 103.7(2) . . ?
C11 N3 Zn1 111.8(2) . . ?
C12 N3 Zn1 113.8(2) . . ?
C6 N1 C2 119.8(3) . . ?
C6 N1 Zn1 117.1(2) . . ?
C2 N1 Zn1 122.8(2) . . ?
C7 N2 C8 109.3(3) . . ?
C7 N2 C15 108.2(3) . . ?
C8 N2 C15 108.4(3) . . ?
C7 N2 Zn1 104.9(2) . . ?
C8 N2 Zn1 113.6(2) . . ?
C15 N2 Zn1 112.3(2) . . ?
N3 C11 C10 112.7(3) . . ?
N3 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O3 C9 C8 110.0(3) . . ?
O3 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O1 C1 O2 126.6(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 115.8(3) . . ?
N3 C16 C17 112.6(3) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N2 C8 C9 113.1(3) . . ?
N2 C8 H8A 109 . . ?
C9 C8 H8A 109 . . ?
N2 C8 H8B 109 . . ?
C9 C8 H8B 109 . . ?
H8A C8 H8B 107.8 . . ?
N3 C12 C13 113.5(3) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C7 C6 112.7(3) . . ?
N2 C7 H7A 109 . . ?
C6 C7 H7A 109 . . ?
N2 C7 H7B 109 . . ?
C6 C7 H7B 109 . . ?
H7A C7 H7B 107.8 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 121.3(3) . . ?
N1 C6 C7 116.3(3) . . ?
C5 C6 C7 122.3(3) . . ?
O3 C10 C11 107.5(3) . . ?
O3 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
O3 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
O4 C14 C15 107.0(3) . . ?
O4 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O4 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
N1 C2 C3 121.6(3) . . ?
N1 C2 C1 115.1(3) . . ?
C3 C2 C1 123.2(3) . . ?
N2 C15 C14 112.8(3) . . ?
N2 C15 H15A 109 . . ?
C14 C15 H15A 109 . . ?
N2 C15 H15B 109 . . ?
C14 C15 H15B 109 . . ?
H15A C15 H15B 107.8 . . ?
H1W O1W H1W 0 . . ?
H1W O1W H2W 110.3(6) . . ?
H1W O1W H2W 110.3(6) . . ?
N4 C17 C18 121.3(3) . . ?
N4 C17 C16 116.6(3) . . ?
C18 C17 C16 122.1(3) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C17 N4 C21 119.5(3) . . ?
C17 N4 Zn1 115.5(2) . . ?
C21 N4 Zn1 124.8(2) . . ?
N4 C21 C20 122.0(3) . . ?
N4 C21 C22 115.9(3) . . ?
C20 C21 C22 122.1(3) . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C21 C20 C19 118.5(4) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
O5 C22 O6 128.1(3) . . ?
O5 C22 C21 117.4(3) . . ?
O6 C22 C21 114.5(3) . . ?
C22 O5 Zn1 111.8(2) . . ?
C22 O6 Zn2 130.5(2) . 6_566 ?
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
Zn2 O6 1.962(3) 6_565 yes
Zn2 O2 1.971(3) . yes
Zn2 Cl1 2.2590(11) . yes
Zn2 Cl2 2.2679(14) . yes
Zn1 N1 2.061(3) . yes
Zn1 N4 2.074(3) . yes
Zn1 N3 2.230(3) . yes
Zn1 N2 2.238(3) . yes
Zn1 O1 2.430(3) . yes
Zn1 O5 2.527(3) . yes
Zn1 O3 2.657(3) . yes
Zn1 O4 2.692(3) . yes
O2 C1 1.274(4) . ?
O1 C1 1.239(4) . ?
O4 C13 1.427(4) . ?
O4 C14 1.433(4) . ?
C13 C12 1.500(5) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
O3 C10 1.428(4) . ?
O3 C9 1.435(4) . ?
N3 C16 1.486(5) . ?
N3 C11 1.490(4) . ?
N3 C12 1.499(4) . ?
N1 C6 1.335(4) . ?
N1 C2 1.346(5) . ?
N2 C7 1.482(5) . ?
N2 C8 1.495(5) . ?
N2 C15 1.495(4) . ?
C11 C10 1.509(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C9 C8 1.512(5) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C3 C4 1.381(5) . ?
C3 C2 1.386(5) . ?
C3 H3 0.95 . ?
C4 C5 1.378(5) . ?
C4 H4 0.95 . ?
C1 C2 1.506(5) . ?
C16 C17 1.503(5) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C7 C6 1.494(5) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C5 C6 1.395(5) . ?
C5 H5 0.95 . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C14 C15 1.503(5) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
O1W H1W 0.986(5) . ?
O1W H1W 0.986(5) . ?
O1W H2W 0.906(6) . ?
C17 N4 1.339(5) . ?
C17 C18 1.383(5) . ?
C18 C19 1.378(5) . ?
C18 H18 0.95 . ?
N4 C21 1.339(5) . ?
C21 C20 1.383(5) . ?
C21 C22 1.509(5) . ?
C19 C20 1.389(6) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C22 O5 1.236(4) . ?
C22 O6 1.275(4) . ?
O6 Zn2 1.962(3) 6_566 yes
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
O6 Zn2 O2 C1 -34.7(3) 6_565 . . . ?
Cl1 Zn2 O2 C1 83.8(3) . . . . ?
Cl2 Zn2 O2 C1 -158.1(2) . . . . ?
N1 Zn1 O1 C1 -1.3(2) . . . . ?
N4 Zn1 O1 C1 132.9(2) . . . . ?
N3 Zn1 O1 C1 -145.5(2) . . . . ?
N2 Zn1 O1 C1 -30.9(3) . . . . ?
O5 Zn1 O1 C1 68.2(2) . . . . ?
O3 Zn1 O1 C1 -74.1(2) . . . . ?
O4 Zn1 O1 C1 170.8(2) . . . . ?
N1 Zn1 O4 C13 -154.2(2) . . . . ?
N4 Zn1 O4 C13 79.0(2) . . . . ?
N3 Zn1 O4 C13 -6.5(2) . . . . ?
N2 Zn1 O4 C13 -128.3(2) . . . . ?
O1 Zn1 O4 C13 39.4(3) . . . . ?
O5 Zn1 O4 C13 149.8(2) . . . . ?
O3 Zn1 O4 C13 -67.3(2) . . . . ?
N1 Zn1 O4 C14 -30.6(3) . . . . ?
N4 Zn1 O4 C14 -157.4(2) . . . . ?
N3 Zn1 O4 C14 117.2(2) . . . . ?
N2 Zn1 O4 C14 -4.6(2) . . . . ?
O1 Zn1 O4 C14 163.0(2) . . . . ?
O5 Zn1 O4 C14 -86.5(2) . . . . ?
O3 Zn1 O4 C14 56.3(2) . . . . ?
C14 O4 C13 C12 -87.1(4) . . . . ?
Zn1 O4 C13 C12 32.4(3) . . . . ?
N1 Zn1 O3 C10 -158.0(2) . . . . ?
N4 Zn1 O3 C10 -27.3(3) . . . . ?
N3 Zn1 O3 C10 -3.7(2) . . . . ?
N2 Zn1 O3 C10 117.8(2) . . . . ?
O1 Zn1 O3 C10 -85.3(2) . . . . ?
O5 Zn1 O3 C10 163.7(2) . . . . ?
O4 Zn1 O3 C10 57.8(2) . . . . ?
N1 Zn1 O3 C9 78.1(2) . . . . ?
N4 Zn1 O3 C9 -151.1(2) . . . . ?
N3 Zn1 O3 C9 -127.5(2) . . . . ?
N2 Zn1 O3 C9 -6.1(2) . . . . ?
O1 Zn1 O3 C9 150.8(2) . . . . ?
O5 Zn1 O3 C9 39.9(3) . . . . ?
O4 Zn1 O3 C9 -66.1(2) . . . . ?
N1 Zn1 N3 C16 -106.7(2) . . . . ?
N4 Zn1 N3 C16 25.3(2) . . . . ?
N2 Zn1 N3 C16 157.3(2) . . . . ?
O1 Zn1 N3 C16 -54.9(2) . . . . ?
O5 Zn1 N3 C16 51.9(3) . . . . ?
O3 Zn1 N3 C16 -142.3(2) . . . . ?
O4 Zn1 N3 C16 98.2(2) . . . . ?
N1 Zn1 N3 C11 9.6(3) . . . . ?
N4 Zn1 N3 C11 141.7(2) . . . . ?
N2 Zn1 N3 C11 -86.4(2) . . . . ?
O1 Zn1 N3 C11 61.5(2) . . . . ?
O5 Zn1 N3 C11 168.3(2) . . . . ?
O3 Zn1 N3 C11 -26.0(2) . . . . ?
O4 Zn1 N3 C11 -145.5(2) . . . . ?
N1 Zn1 N3 C12 134.1(2) . . . . ?
N4 Zn1 N3 C12 -93.9(2) . . . . ?
N2 Zn1 N3 C12 38.0(2) . . . . ?
O1 Zn1 N3 C12 -174.1(2) . . . . ?
O5 Zn1 N3 C12 -67.3(3) . . . . ?
O3 Zn1 N3 C12 98.4(2) . . . . ?
O4 Zn1 N3 C12 -21.1(2) . . . . ?
N4 Zn1 N1 C6 126.3(2) . . . . ?
N3 Zn1 N1 C6 -118.6(3) . . . . ?
N2 Zn1 N1 C6 -9.2(2) . . . . ?
O1 Zn1 N1 C6 -173.3(3) . . . . ?
O5 Zn1 N1 C6 73.3(2) . . . . ?
O3 Zn1 N1 C6 -83.2(2) . . . . ?
O4 Zn1 N1 C6 15.6(4) . . . . ?
N4 Zn1 N1 C2 -58.8(3) . . . . ?
N3 Zn1 N1 C2 56.4(3) . . . . ?
N2 Zn1 N1 C2 165.8(3) . . . . ?
O1 Zn1 N1 C2 1.7(3) . . . . ?
O5 Zn1 N1 C2 -111.7(3) . . . . ?
O3 Zn1 N1 C2 91.7(3) . . . . ?
O4 Zn1 N1 C2 -169.4(2) . . . . ?
N1 Zn1 N2 C7 22.8(2) . . . . ?
N4 Zn1 N2 C7 -106.9(2) . . . . ?
N3 Zn1 N2 C7 157.1(2) . . . . ?
O1 Zn1 N2 C7 51.3(3) . . . . ?
O5 Zn1 N2 C7 -55.7(2) . . . . ?
O3 Zn1 N2 C7 97.2(2) . . . . ?
O4 Zn1 N2 C7 -142.8(2) . . . . ?
N1 Zn1 N2 C8 -96.5(2) . . . . ?
N4 Zn1 N2 C8 133.8(2) . . . . ?
N3 Zn1 N2 C8 37.8(3) . . . . ?
O1 Zn1 N2 C8 -67.9(3) . . . . ?
O5 Zn1 N2 C8 -174.9(2) . . . . ?
O3 Zn1 N2 C8 -22.0(2) . . . . ?
O4 Zn1 N2 C8 97.9(2) . . . . ?
N1 Zn1 N2 C15 140.1(2) . . . . ?
N4 Zn1 N2 C15 10.5(3) . . . . ?
N3 Zn1 N2 C15 -85.6(2) . . . . ?
O1 Zn1 N2 C15 168.7(2) . . . . ?
O5 Zn1 N2 C15 61.7(2) . . . . ?
O3 Zn1 N2 C15 -145.4(2) . . . . ?
O4 Zn1 N2 C15 -25.5(2) . . . . ?
C16 N3 C11 C10 170.8(3) . . . . ?
C12 N3 C11 C10 -69.7(4) . . . . ?
Zn1 N3 C11 C10 57.3(3) . . . . ?
C10 O3 C9 C8 -88.4(4) . . . . ?
Zn1 O3 C9 C8 32.0(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
Zn1 O1 C1 O2 178.6(3) . . . . ?
Zn1 O1 C1 C2 0.8(4) . . . . ?
Zn2 O2 C1 O1 -4.6(5) . . . . ?
Zn2 O2 C1 C2 173.2(2) . . . . ?
C11 N3 C16 C17 -155.0(3) . . . . ?
C12 N3 C16 C17 85.8(3) . . . . ?
Zn1 N3 C16 C17 -36.2(3) . . . . ?
C7 N2 C8 C9 -66.2(4) . . . . ?
C15 N2 C8 C9 176.1(3) . . . . ?
Zn1 N2 C8 C9 50.6(4) . . . . ?
O3 C9 C8 N2 -55.7(4) . . . . ?
C16 N3 C12 C13 -66.3(4) . . . . ?
C11 N3 C12 C13 175.2(3) . . . . ?
Zn1 N3 C12 C13 49.4(4) . . . . ?
O4 C13 C12 N3 -55.8(4) . . . . ?
C8 N2 C7 C6 88.9(4) . . . . ?
C15 N2 C7 C6 -153.4(3) . . . . ?
Zn1 N2 C7 C6 -33.3(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C2 N1 C6 C5 -0.7(5) . . . . ?
Zn1 N1 C6 C5 174.4(3) . . . . ?
C2 N1 C6 C7 177.3(3) . . . . ?
Zn1 N1 C6 C7 -7.6(4) . . . . ?
C4 C5 C6 N1 2.9(5) . . . . ?
C4 C5 C6 C7 -174.9(3) . . . . ?
N2 C7 C6 N1 29.5(4) . . . . ?
N2 C7 C6 C5 -152.7(3) . . . . ?
C9 O3 C10 C11 151.2(3) . . . . ?
Zn1 O3 C10 C11 31.3(3) . . . . ?
N3 C11 C10 O3 -59.0(4) . . . . ?
C13 O4 C14 C15 150.7(3) . . . . ?
Zn1 O4 C14 C15 32.5(3) . . . . ?
C6 N1 C2 C3 -2.5(5) . . . . ?
Zn1 N1 C2 C3 -177.3(2) . . . . ?
C6 N1 C2 C1 172.9(3) . . . . ?
Zn1 N1 C2 C1 -1.9(4) . . . . ?
C4 C3 C2 N1 3.4(5) . . . . ?
C4 C3 C2 C1 -171.7(3) . . . . ?
O1 C1 C2 N1 0.5(5) . . . . ?
O2 C1 C2 N1 -177.5(3) . . . . ?
O1 C1 C2 C3 175.8(3) . . . . ?
O2 C1 C2 C3 -2.1(5) . . . . ?
C7 N2 C15 C14 173.1(3) . . . . ?
C8 N2 C15 C14 -68.5(4) . . . . ?
Zn1 N2 C15 C14 57.8(3) . . . . ?
O4 C14 C15 N2 -60.1(4) . . . . ?
N3 C16 C17 N4 31.4(4) . . . . ?
N3 C16 C17 C18 -149.0(3) . . . . ?
N4 C17 C18 C19 3.0(6) . . . . ?
C16 C17 C18 C19 -176.5(3) . . . . ?
C18 C17 N4 C21 -1.5(5) . . . . ?
C16 C17 N4 C21 178.1(3) . . . . ?
C18 C17 N4 Zn1 173.4(3) . . . . ?
C16 C17 N4 Zn1 -7.0(4) . . . . ?
N1 Zn1 N4 C17 128.5(2) . . . . ?
N3 Zn1 N4 C17 -11.0(2) . . . . ?
N2 Zn1 N4 C17 -120.8(2) . . . . ?
O1 Zn1 N4 C17 71.0(2) . . . . ?
O5 Zn1 N4 C17 -175.7(3) . . . . ?
O3 Zn1 N4 C17 11.6(4) . . . . ?
O4 Zn1 N4 C17 -85.1(2) . . . . ?
N1 Zn1 N4 C21 -56.9(3) . . . . ?
N3 Zn1 N4 C21 163.6(3) . . . . ?
N2 Zn1 N4 C21 53.8(3) . . . . ?
O1 Zn1 N4 C21 -114.4(3) . . . . ?
O5 Zn1 N4 C21 -1.1(3) . . . . ?
O3 Zn1 N4 C21 -173.8(2) . . . . ?
O4 Zn1 N4 C21 89.5(3) . . . . ?
C17 N4 C21 C20 -1.3(5) . . . . ?
Zn1 N4 C21 C20 -175.7(3) . . . . ?
C17 N4 C21 C22 177.2(3) . . . . ?
Zn1 N4 C21 C22 2.8(4) . . . . ?
C17 C18 C19 C20 -1.7(6) . . . . ?
N4 C21 C20 C19 2.5(5) . . . . ?
C22 C21 C20 C19 -175.9(3) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
N4 C21 C22 O5 -3.6(5) . . . . ?
C20 C21 C22 O5 174.9(3) . . . . ?
N4 C21 C22 O6 176.6(3) . . . . ?
C20 C21 C22 O6 -5.0(5) . . . . ?
O6 C22 O5 Zn1 -177.6(3) . . . . ?
C21 C22 O5 Zn1 2.6(4) . . . . ?
N1 Zn1 O5 C22 135.7(3) . . . . ?
N4 Zn1 O5 C22 -1.0(2) . . . . ?
N3 Zn1 O5 C22 -29.0(3) . . . . ?
N2 Zn1 O5 C22 -143.3(3) . . . . ?
O1 Zn1 O5 C22 69.7(3) . . . . ?
O3 Zn1 O5 C22 172.9(2) . . . . ?
O4 Zn1 O5 C22 -72.6(2) . . . . ?
O5 C22 O6 Zn2 -8.3(6) . . . 6_566 ?
C21 C22 O6 Zn2 171.5(2) . . . 6_566 ?
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 0.049 0.250 63 20 ' '
2 0.500 -0.049 0.750 63 20 ' '
3 0.000 0.451 0.750 63 20 ' '
4 0.000 0.549 0.250 63 20 ' '
