#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:26:21 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224756 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/86/7058657.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_7058657
loop_
_publ_author_name
'Chakraborty, Tonmoy'
'Dasgupta, Sanchari'
'Bhattacharyya, Arghyadeep'
'Zangrando, Ennio'
'Escudero, Daniel'
'Das, Debasis'
_publ_section_title
;
 A macrocyclic tetranuclear ZnII complex as a receptor for selective dual
 fluorescence sensing of F− and AcO−: effect of a
 macrocyclic ligand
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13152
_journal_paper_doi               10.1039/C9NJ03481A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C60 H84 N17 O19 Zn4, N4 O12 Zn, C2 N'
_chemical_formula_sum            'C62 H84 N22 O31 Zn5'
_chemical_formula_weight         1960.36
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-04 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.807(3)
_cell_length_b                   12.807(3)
_cell_length_c                   25.664(5)
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.59
_cell_volume                     4209.4(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2013.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.1863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16084
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.973
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1936
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                1705
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03481a2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7058657.cif.'
_cod_original_cell_volume        4210(2)
_cod_database_code               7058657
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.78123(13) 0.46899(13) 0.27553(7) 0.0651(6) Uani 1 1 d . . .
O1 O 0.8497(9) 0.5079(8) 0.3430(4) 0.072(3) Uani 1 1 d . . .
N1 N 0.7084(10) 0.3509(10) 0.3180(6) 0.069(4) Uani 1 1 d . . .
N2 N 0.7049(9) 0.3952(9) 0.2125(5) 0.066(3) Uani 1 1 d . . .
H2N H 0.7524 0.3411 0.1996 0.079 Uiso 1 1 calc R U .
N3 N 0.9595(10) 0.6597(9) 0.3729(5) 0.064(4) Uani 1 1 d D . .
H3N H 0.917(9) 0.612(9) 0.351(5) 0.077 Uiso 1 1 d D U .
N4 N 0.6508(14) 0.6406(13) 0.2893(6) 0.085(5) Uani 1 1 d . . .
O2 O 0.7378(10) 0.6225(9) 0.2647(5) 0.091(4) Uani 1 1 d . . .
O3 O 0.5952(10) 0.5686(12) 0.3025(5) 0.103(4) Uani 1 1 d . . .
O4 O 0.6238(11) 0.7300(11) 0.2986(6) 0.116(5) Uani 1 1 d . . .
C1 C 0.8280(11) 0.4859(13) 0.3905(7) 0.064(4) Uani 1 1 d . . .
C2 C 0.8709(11) 0.5478(12) 0.4329(6) 0.059(4) Uani 1 1 d . . .
C3 C 0.8488(12) 0.5229(12) 0.4855(6) 0.065(4) Uani 1 1 d . . .
H3 H 0.8784 0.5639 0.5115 0.078 Uiso 1 1 calc R U .
C4 C 0.7863(14) 0.4417(12) 0.4999(6) 0.069(4) Uani 1 1 d . . .
C5 C 0.7438(13) 0.3826(13) 0.4590(7) 0.076(5) Uani 1 1 d . . .
H5 H 0.7014 0.3262 0.4676 0.091 Uiso 1 1 calc R U .
C6 C 0.7615(13) 0.4033(12) 0.4055(6) 0.066(4) Uani 1 1 d . . .
C7 C 0.7043(13) 0.3384(12) 0.3673(8) 0.073(5) Uani 1 1 d . . .
H7 H 0.6626 0.2849 0.3801 0.088 Uiso 1 1 calc R U .
C8 C 0.6476(14) 0.2829(13) 0.2840(7) 0.081(5) Uani 1 1 d . . .
H8A H 0.5872 0.2571 0.3028 0.097 Uiso 1 1 calc R U .
H8B H 0.6898 0.2233 0.2740 0.097 Uiso 1 1 calc R U .
C9 C 0.6127(14) 0.3389(14) 0.2369(7) 0.089(5) Uani 1 1 d . . .
H9A H 0.5588 0.3890 0.2460 0.106 Uiso 1 1 calc R U .
H9B H 0.5835 0.2897 0.2121 0.106 Uiso 1 1 calc R U .
C10 C 0.6673(13) 0.4547(13) 0.1657(7) 0.076(5) Uani 1 1 d . . .
H10A H 0.6088 0.4983 0.1758 0.092 Uiso 1 1 calc R U .
H10B H 0.6426 0.4055 0.1397 0.092 Uiso 1 1 calc R U .
C11 C 0.7521(12) 0.5234(14) 0.1414(7) 0.075(5) Uani 1 1 d . . .
H11A H 0.7248 0.5584 0.1108 0.090 Uiso 1 1 calc R U .
H11B H 0.7739 0.5763 0.1662 0.090 Uiso 1 1 calc R U .
C12 C 0.9366(12) 0.6316(12) 0.4202(7) 0.066(4) Uani 1 1 d . . .
H12 H 0.9657 0.6696 0.4474 0.080 Uiso 1 1 calc R U .
C13 C 0.7616(16) 0.4172(15) 0.5553(7) 0.086(6) Uani 1 1 d . . .
H13 H 0.7953 0.4703 0.5770 0.103 Uiso 1 1 calc R U .
C14 C 0.647(2) 0.4227(17) 0.5653(7) 0.114(8) Uani 1 1 d . . .
H14A H 0.6336 0.4065 0.6012 0.172 Uiso 1 1 calc R U .
H14B H 0.6224 0.4918 0.5577 0.172 Uiso 1 1 calc R U .
H14C H 0.6116 0.3733 0.5435 0.172 Uiso 1 1 calc R U .
C15 C 0.8053(19) 0.3097(16) 0.5718(7) 0.119(8) Uani 1 1 d . . .
H15A H 0.8790 0.3075 0.5651 0.178 Uiso 1 1 calc R U .
H15B H 0.7930 0.2991 0.6083 0.178 Uiso 1 1 calc R U .
H15C H 0.7712 0.2556 0.5523 0.178 Uiso 1 1 calc R U .
N5 N 1.0000 0.5000 0.2500 0.092(9) Uani 1 4 d S T P
O5 O 0.940(3) 0.416(2) 0.2527(11) 0.056(7) Uani 0.375 1 d . U P
O6 O 0.904(2) 0.489(4) 0.2329(12) 0.067(8) Uani 0.375 1 d . U P
Zn2 Zn 0.5000 0.5000 0.0000 0.1117(18) Uani 1 4 d S T P
N6 N 0.4329(16) 0.3223(19) 0.0436(11) 0.113(7) Uani 1 1 d . . .
O7 O 0.4586(13) 0.3957(15) 0.0721(7) 0.146(6) Uani 1 1 d . . .
O8 O 0.4533(15) 0.3336(15) -0.0045(9) 0.152(7) Uani 1 1 d . . .
O9 O 0.3951(17) 0.2440(17) 0.0596(12) 0.204(12) Uani 1 1 d . . .
N7 N 0.5000 0.0000 0.2281(6) 0.16(2) Uiso 0.5 2 d DGS . P
C17 C 0.502(7) 0.024(5) 0.1847(8) 0.10(3) Uiso 0.25 1 d G . P
C16 C 0.505(15) 0.054(11) 0.1315(15) 0.32(12) Uiso 0.25 1 d G . P
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
O6 Zn1 O1 95.7(10) . .
O6 Zn1 O2 90.8(14) . .
O1 Zn1 O2 89.9(5) . .
O6 Zn1 N1 139.3(14) . .
O1 Zn1 N1 85.7(5) . .
O2 Zn1 N1 129.9(5) . .
O6 Zn1 N2 90.2(11) . .
O1 Zn1 N2 167.2(4) . .
O2 Zn1 N2 101.4(5) . .
N1 Zn1 N2 82.5(5) . .
O1 Zn1 O5 79.1(10) . 7_565
O2 Zn1 O5 70.3(8) . 7_565
N1 Zn1 O5 154.9(7) . 7_565
N2 Zn1 O5 110.3(10) . 7_565
O1 Zn1 O5 84.4(8) . .
O2 Zn1 O5 120.2(9) . .
N1 Zn1 O5 108.9(9) . .
N2 Zn1 O5 94.9(8) . .
O5 Zn1 O5 50.2(11) 7_565 .
C1 O1 Zn1 132.3(9) . .
C7 N1 C8 119.8(14) . .
C7 N1 Zn1 128.8(11) . .
C8 N1 Zn1 111.1(11) . .
C10 N2 C9 108.8(13) . .
C10 N2 Zn1 122.3(10) . .
C9 N2 Zn1 104.9(9) . .
C10 N2 H2N 106.7 . .
C9 N2 H2N 106.7 . .
Zn1 N2 H2N 106.7 . .
C12 N3 C11 125.7(14) . 7_565
C12 N3 H3N 103(9) . .
C11 N3 H3N 131(9) 7_565 .
O3 N4 O4 119.5(19) . .
O3 N4 O2 120.2(17) . .
O4 N4 O2 120.3(15) . .
N4 O2 Zn1 109.6(10) . .
O1 C1 C6 123.6(15) . .
O1 C1 C2 120.6(14) . .
C6 C1 C2 115.7(15) . .
C12 C2 C3 120.9(15) . .
C12 C2 C1 118.0(15) . .
C3 C2 C1 121.0(14) . .
C4 C3 C2 123.2(15) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 115.9(15) . .
C3 C4 C13 123.0(16) . .
C5 C4 C13 121.1(16) . .
C4 C5 C6 124.2(15) . .
C4 C5 H5 117.9 . .
C6 C5 H5 117.9 . .
C1 C6 C5 120.0(16) . .
C1 C6 C7 122.7(15) . .
C5 C6 C7 117.2(15) . .
N1 C7 C6 124.5(15) . .
N1 C7 H7 117.8 . .
C6 C7 H7 117.8 . .
N1 C8 C9 111.2(14) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 N2 109.4(15) . .
C8 C9 H9A 109.8 . .
N2 C9 H9A 109.8 . .
C8 C9 H9B 109.8 . .
N2 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
N2 C10 C11 113.0(13) . .
N2 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
N2 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
N3 C11 C10 109.4(14) 8_645 .
N3 C11 H11A 109.8 8_645 .
C10 C11 H11A 109.8 . .
N3 C11 H11B 109.8 8_645 .
C10 C11 H11B 109.8 . .
H11A C11 H11B 108.2 . .
N3 C12 C2 124.4(16) . .
N3 C12 H12 117.8 . .
C2 C12 H12 117.8 . .
C14 C13 C4 111.3(16) . .
C14 C13 C15 110.6(17) . .
C4 C13 C15 111.9(16) . .
C14 C13 H13 107.6 . .
C4 C13 H13 107.6 . .
C15 C13 H13 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O6 N5 O5 130.0(15) . 2_765
O6 N5 O5 133.2(16) 8_645 2_765
O6 N5 O5 133.2(16) 2_765 7_565
O6 N5 O5 130.0(15) 8_645 7_565
O6 N5 O5 133.2(16) . 8_645
O6 N5 O5 130.0(15) 7_565 8_645
O6 N5 O5 133.2(16) 7_565 .
O6 N5 O5 130.0(15) 2_765 .
N5 O5 Zn1 108.4(19) . 8_645
N5 O5 Zn1 107(2) . .
Zn1 O5 Zn1 144.1(12) 8_645 .
N5 O6 Zn1 126(2) . .
O8 Zn2 O8 90.15(7) 2_665 4_655
O8 Zn2 O8 90.15(7) 2_665 3_565
O8 Zn2 O8 174.1(13) 4_655 3_565
O8 Zn2 O8 174.1(13) 2_665 .
O8 Zn2 O8 90.15(7) 4_655 .
O8 Zn2 O8 90.15(7) 3_565 .
O8 Zn2 O7 130.5(8) 2_665 .
O8 Zn2 O7 91.3(7) 4_655 .
O8 Zn2 O7 84.0(7) 3_565 .
O8 Zn2 O7 55.4(7) . .
O8 Zn2 O7 55.4(7) 2_665 2_665
O8 Zn2 O7 84.0(7) 4_655 2_665
O8 Zn2 O7 91.3(7) 3_565 2_665
O8 Zn2 O7 130.6(8) . 2_665
O7 Zn2 O7 75.7(9) . 2_665
O8 Zn2 O7 84.0(7) 2_665 3_565
O8 Zn2 O7 130.5(8) 4_655 3_565
O8 Zn2 O7 55.4(7) 3_565 3_565
O8 Zn2 O7 91.3(7) . 3_565
O7 Zn2 O7 128.6(5) . 3_565
O7 Zn2 O7 128.6(5) 2_665 3_565
O8 Zn2 O7 91.3(7) 2_665 4_655
O8 Zn2 O7 55.4(7) 4_655 4_655
O8 Zn2 O7 130.5(8) 3_565 4_655
O8 Zn2 O7 84.0(7) . 4_655
O7 Zn2 O7 128.6(5) . 4_655
O7 Zn2 O7 128.6(5) 2_665 4_655
O7 Zn2 O7 75.7(9) 3_565 4_655
O9 N6 O7 123(3) . .
O9 N6 O8 121(3) . .
O7 N6 O8 116(3) . .
N6 O7 Zn2 91.4(17) . .
N6 O8 Zn2 96.6(17) . .
N7 C17 C16 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.94(3) .
Zn1 O1 2.003(10) .
Zn1 O2 2.063(11) .
Zn1 N1 2.085(13) .
Zn1 N2 2.113(12) .
Zn1 O5 2.20(4) 7_565
Zn1 O5 2.23(4) .
O1 C1 1.284(17) .
N1 C7 1.277(19) .
N1 C8 1.458(19) .
N2 C10 1.502(19) .
N2 C9 1.518(19) .
N2 H2N 0.9800 .
N3 C12 1.299(19) .
N3 C11 1.443(19) 7_565
N3 H3N 0.99(3) .
N4 O3 1.213(16) .
N4 O4 1.220(18) .
N4 O2 1.301(19) .
C1 C6 1.41(2) .
C1 C2 1.45(2) .
C2 C12 1.40(2) .
C2 C3 1.41(2) .
C3 C4 1.36(2) .
C3 H3 0.9300 .
C4 C5 1.40(2) .
C4 C13 1.49(2) .
C5 C6 1.42(2) .
C5 H5 0.9300 .
C6 C7 1.48(2) .
C7 H7 0.9300 .
C8 C9 1.48(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.53(2) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N3 1.443(19) 8_645
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C13 C14 1.49(3) .
C13 C15 1.55(3) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N5 O6 1.31(3) .
N5 O6 1.31(3) 7_565
N5 O6 1.31(3) 2_765
N5 O6 1.31(3) 8_645
N5 O5 1.33(2) 2_765
N5 O5 1.33(2) 7_565
N5 O5 1.33(2) 8_645
N5 O5 1.33(2) .
Zn2 O8 2.217(19) 2_665
Zn2 O8 2.217(19) 4_655
Zn2 O8 2.217(19) 3_565
Zn2 O8 2.217(19) .
Zn2 O7 2.34(2) .
Zn2 O7 2.34(2) 2_665
Zn2 O7 2.34(2) 3_565
Zn2 O7 2.34(2) 4_655
N6 O9 1.19(3) .
N6 O7 1.24(2) .
N6 O8 1.27(2) .
N7 C17 1.16(3) 2_655
C17 C16 1.4186 .
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
O3 N4 O2 Zn1 -18.4(19) . .
O4 N4 O2 Zn1 162.4(13) . .
Zn1 O1 C1 C6 17(3) . .
Zn1 O1 C1 C2 -161.7(11) . .
O1 C1 C2 C12 0(2) . .
C6 C1 C2 C12 -179.3(14) . .
O1 C1 C2 C3 -178.9(15) . .
C6 C1 C2 C3 2(2) . .
C12 C2 C3 C4 -179.4(16) . .
C1 C2 C3 C4 -1(2) . .
C2 C3 C4 C5 0(2) . .
C2 C3 C4 C13 -178.7(16) . .
C3 C4 C5 C6 -1(3) . .
C13 C4 C5 C6 178.1(16) . .
O1 C1 C6 C5 178.3(16) . .
C2 C1 C6 C5 -3(2) . .
O1 C1 C6 C7 -4(3) . .
C2 C1 C6 C7 174.7(14) . .
C4 C5 C6 C1 2(3) . .
C4 C5 C6 C7 -175.4(15) . .
C8 N1 C7 C6 -179.3(14) . .
Zn1 N1 C7 C6 -6(2) . .
C1 C6 C7 N1 -1(3) . .
C5 C6 C7 N1 176.6(16) . .
C7 N1 C8 C9 147.4(16) . .
Zn1 N1 C8 C9 -26.9(17) . .
N1 C8 C9 N2 49.3(18) . .
C10 N2 C9 C8 -178.1(13) . .
Zn1 N2 C9 C8 -45.7(14) . .
C9 N2 C10 C11 174.1(13) . .
Zn1 N2 C10 C11 51.7(16) . .
N2 C10 C11 N3 57.7(17) . 8_645
C11 N3 C12 C2 177.4(15) 7_565 .
C3 C2 C12 N3 -179.3(15) . .
C1 C2 C12 N3 2(2) . .
C3 C4 C13 C14 120.0(19) . .
C5 C4 C13 C14 -59(2) . .
C3 C4 C13 C15 -116(2) . .
C5 C4 C13 C15 66(2) . .
