#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:53:03 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058122.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_7058122
loop_
_publ_author_name
'Arici, Mürsel'
_publ_section_title
;
 Multifunctional luminescent coordination polymers based on tricarboxylic
 acid for the detection of 2,4-dinitrophenol and iron(iii) and
 aluminum(iii) ions
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3690
_journal_paper_doi               10.1039/C8NJ04046J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C88 H64 N14 O24 Zn4, 4(H2 O)'
_chemical_formula_sum            'C88 H72 N14 O28 Zn4'
_chemical_formula_weight         2035.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-26
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5457)
;
_audit_update_record
;
2018-08-03 deposited with the CCDC.
2019-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.036(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.201(3)
_cell_length_b                   9.4564(8)
_cell_length_c                   13.5795(10)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.91
_cell_volume                     4001.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;




Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65909
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.913
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  28.38
_exptl_absorpt_correction_T_min  2.91
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.384
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.384
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1383
_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)+222.1402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.2967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3642
_reflns_number_total             3929
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04046j2.cif
_cod_data_source_block           mursel41_4_a
_cod_depositor_comments          'Adding full bibliography for 7058122.cif.'
_cod_original_cell_volume        4000.9(6)
_cod_database_code               7058122
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2A) = Uanis(O3) = Uanis(C14A) = Uanis(C15A) = Uanis(C12A) = Uanis(C11A)
= Uanis(N4) = Uanis(C7) = Uanis(O5A) = Uanis(C17) = Uanis(C22) = Uanis(C10A) =
Uanis(C9) = Uanis(C10) = Uanis(C18) = Uanis(C11) = Uanis(N2) = Uanis(C20) =
Uanis(C12) = Uanis(C13A) = Uanis(C22A) = Uanis(O6A)
3. Others
 Fixed Sof: H4A(0.75) H4B(0.25) O6A(0.4) C22(0.5) N2(0.5) O5A(0.4) C13(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15(0.5) C10A(0.25) C11A(0.5) H11A(0.5) C12A(0.5)
 H12A(0.5) O5(0.6) N2A(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) C13A(0.5) C14A(0.5) H14A(0.5) C15A(0.5) H15A(0.5) C10(0.75) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C22A(0.5) O6(0.6)
4.a Free rotating group:
 O7(H7A,H7B)
4.b Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), N4(H4A), N4(H4B), C3(H3), C5(H5), C21(H21), C20(H20), C17(H17),
 C18(H18), C14(H14), C15(H15), C11A(H11A), C12A(H12A), N2A(H2A), C14A(H14A),
 C15A(H15A), C11(H11), C12(H12)
4.d Fitted hexagon refined as free rotating group:
 C13(C14,C15,C10A,C11A,C12A), C13A(C14A,C15A,C10,C11,C12)
4.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78247(4) 0.69745(14) 0.39077(10) 0.0193(4) Uani 1 1 d . . . . .
O4 O 0.7068(2) -0.1646(7) 0.4652(6) 0.0217(17) Uani 1 1 d . . . . .
O1 O 0.7377(2) 0.5602(8) 0.3605(6) 0.0237(18) Uani 1 1 d . . . . .
O3 O 0.7599(2) -0.1089(9) 0.3709(7) 0.0308(9) Uani 1 1 d . . . . .
O2 O 0.7909(2) 0.4111(9) 0.3397(6) 0.0266(18) Uani 1 1 d . . . . .
N1 N 0.8413(3) 0.7323(10) 0.3414(7) 0.022(2) Uani 1 1 d . . . . .
O7 O 0.3317(3) 0.3033(12) 0.7458(8) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.3190 0.2472 0.7833 0.065 Uiso 1 1 d G . . . .
H7B H 0.3133 0.3465 0.7086 0.065 Uiso 1 1 d G . . . .
C7 C 0.7370(4) 0.1758(12) 0.3753(10) 0.0308(9) Uani 1 1 d . . . . .
H7 H 0.7644 0.1543 0.3560 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7264(3) -0.0784(11) 0.4141(8) 0.016(2) Uani 1 1 d . . . . .
N4 N 0.6124(3) 0.2685(10) 0.4590(8) 0.0308(9) Uani 1 1 d . . . . .
H4A H 0.6022 0.3525 0.4513 0.037 Uiso 0.75 1 calc R . . A 1
H4B H 0.5975 0.3324 0.4279 0.037 Uiso 0.25 1 calc R . . B 2
C1 C 0.7529(3) 0.4337(11) 0.3554(8) 0.018(2) Uani 1 1 d . . . . .
C3 C 0.6811(3) 0.3480(11) 0.4037(8) 0.019(2) Uani 1 1 d . . . . .
H3 H 0.6715 0.4410 0.4046 0.023 Uiso 1 1 calc R . . . .
C6 C 0.7108(3) 0.0711(12) 0.4042(8) 0.019(2) Uani 1 1 d . . . . .
C2 C 0.7227(3) 0.3181(12) 0.3745(7) 0.019(2) Uani 1 1 d . . . . .
N3 N 1.0000 0.7405(19) 0.2500 0.048(5) Uani 1 2 d S T P . .
C5 C 0.6693(3) 0.0989(11) 0.4324(8) 0.018(2) Uani 1 1 d . . . . .
H5 H 0.6519 0.0250 0.4515 0.022 Uiso 1 1 calc R . . . .
C21 C 0.8684(4) 0.6283(14) 0.3159(10) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.8590 0.5350 0.3171 0.038 Uiso 1 1 calc R . . . .
O6A O 0.4001(9) 0.426(3) 0.596(2) 0.0308(9) Uani 0.4 1 d . . . C 2
C20 C 0.9095(4) 0.6561(12) 0.2879(10) 0.0308(9) Uani 1 1 d . . . . .
H20 H 0.9273 0.5830 0.2696 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6539(3) 0.2364(12) 0.4318(8) 0.020(2) Uani 1 1 d . . . . .
C17 C 0.8554(4) 0.8662(13) 0.3374(10) 0.0308(9) Uani 1 1 d . . . . .
H17 H 0.8367 0.9384 0.3529 0.037 Uiso 1 1 calc R . . . .
C18 C 0.8956(4) 0.9018(13) 0.3118(10) 0.0308(9) Uani 1 1 d . . . . .
H18 H 0.9040 0.9960 0.3105 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9237(4) 0.7956(16) 0.2877(12) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.9668(9) 0.827(3) 0.247(2) 0.0308(9) Uani 0.5 1 d . . . D 1
N2 N 0.9823(7) 0.963(2) 0.2858(18) 0.0308(9) Uani 0.5 1 d . . . D 1
C16 C 0.4167(5) 0.3002(19) 0.6089(12) 0.048(4) Uani 1 1 d . . . . .
O5A O 0.3942(9) 0.204(3) 0.640(2) 0.0308(9) Uani 0.4 1 d . . . C 2
C13 C 0.4639(4) 0.255(2) 0.5969(12) 0.033(7) Uani 0.5 1 d . . . C 2
C14 C 0.4920(6) 0.202(2) 0.6709(10) 0.051(8) Uani 0.5 1 d G . . C 2
H14 H 0.4819 0.1800 0.7324 0.061 Uiso 0.5 1 calc R . . C 2
C15 C 0.5350(5) 0.181(2) 0.6531(12) 0.032(6) Uani 0.5 1 d G . . C 2
H15 H 0.5537 0.1458 0.7026 0.038 Uiso 0.5 1 calc R . . C 2
C10A C 0.5500(4) 0.214(2) 0.5612(14) 0.0308(9) Uani 0.25 1 d G . . C 2
C11A C 0.5220(5) 0.2666(19) 0.4872(11) 0.0308(9) Uani 0.5 1 d G . . C 2
H11A H 0.5320 0.2883 0.4257 0.037 Uiso 0.5 1 calc R . . C 2
C12A C 0.4789(4) 0.2871(18) 0.5050(11) 0.0308(9) Uani 0.5 1 d G . . C 2
H12A H 0.4602 0.3225 0.4555 0.037 Uiso 0.5 1 calc R . . C 2
O5 O 0.4044(8) 0.224(3) 0.691(2) 0.091(10) Uani 0.6 1 d . . . C 1
H5A H 0.3786 0.2359 0.6980 0.137 Uiso 1 1 calc GR . . C 1
N2A N 0.9743(7) 0.964(2) 0.2373(18) 0.0308(9) Uani 0.5 1 d . . . D 2
H2A H 0.9567 1.0211 0.2071 0.037 Uiso 1 1 calc R . . D 2
C9A C 0.5945(9) 0.191(3) 0.5421(19) 0.032(6) Uani 0.5 1 d . . . C 2
H9AA H 0.5985 0.0907 0.5307 0.038 Uiso 0.5 1 calc R . . C 2
H9AB H 0.6115 0.2151 0.6016 0.038 Uiso 0.5 1 calc R . . C 2
C9 C 0.5884(9) 0.164(3) 0.498(3) 0.0308(9) Uani 0.5 1 d . . . C 1
H9A H 0.6038 0.1268 0.5564 0.037 Uiso 0.5 1 calc R . . C 1
H9B H 0.5851 0.0876 0.4506 0.037 Uiso 0.5 1 calc R . . C 1
C13A C 0.4584(3) 0.2666(16) 0.5680(16) 0.0308(9) Uani 0.5 1 d . . . C 1
C14A C 0.4744(4) 0.1296(14) 0.5756(15) 0.0308(9) Uani 0.5 1 d G . . C 1
H14A H 0.4567 0.0563 0.5945 0.037 Uiso 0.5 1 calc R . . C 1
C15A C 0.5167(4) 0.1023(10) 0.5551(13) 0.0308(9) Uani 0.5 1 d G . . C 1
H15A H 0.5274 0.0106 0.5602 0.037 Uiso 0.5 1 calc R . . C 1
C10 C 0.5431(3) 0.2119(12) 0.5269(11) 0.0308(9) Uani 0.75 1 d G . . C 1
C11 C 0.5271(4) 0.3488(11) 0.5192(13) 0.0308(9) Uani 0.5 1 d G . . C 1
H11 H 0.5448 0.4222 0.5003 0.037 Uiso 0.5 1 calc R . . C 1
C12 C 0.4848(4) 0.3762(12) 0.5398(15) 0.0308(9) Uani 0.5 1 d G . . C 1
H12 H 0.4741 0.4679 0.5346 0.037 Uiso 0.5 1 calc R . . C 1
C22A C 0.9701(9) 0.833(3) 0.285(2) 0.0308(9) Uani 0.5 1 d . . . D 2
O6 O 0.3967(7) 0.382(3) 0.5646(17) 0.058(6) Uani 0.6 1 d . . . C 1
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
O4 Zn1 N1 104.0(4) 7_656 .
O1 Zn1 O4 100.8(3) . 7_656
O1 Zn1 O3 110.2(3) . 1_565
O1 Zn1 N1 134.4(4) . .
O3 Zn1 O4 108.6(3) 1_565 7_656
O3 Zn1 N1 97.3(3) 1_565 .
C8 O4 Zn1 125.7(7) . 7_656
C1 O1 Zn1 111.8(7) . .
C8 O3 Zn1 116.6(7) . 1_545
C21 N1 Zn1 124.0(8) . .
C17 N1 Zn1 118.3(7) . .
C17 N1 C21 117.7(9) . .
C6 C7 C2 120.1(10) . .
O4 C8 O3 123.5(10) . .
O4 C8 C6 119.8(9) . .
O3 C8 C6 116.7(9) . .
C4 N4 C9A 119.1(13) . .
C9 N4 C4 118.7(14) . .
O1 C1 C2 116.0(9) . .
O2 C1 O1 122.0(10) . .
O2 C1 C2 122.0(10) . .
C2 C3 C4 120.1(10) . .
C7 C6 C8 121.0(9) . .
C7 C6 C5 121.7(10) . .
C5 C6 C8 117.1(9) . .
C7 C2 C1 120.1(9) . .
C3 C2 C7 118.9(10) . .
C3 C2 C1 120.5(10) . .
C22 N3 C22 103(3) 2_755 .
C22A N3 C22A 101(3) 2_755 .
C4 C5 C6 120.2(10) . .
N1 C21 C20 122.2(12) . .
C21 C20 C19 118.8(11) . .
N4 C4 C3 119.1(10) . .
C5 C4 N4 121.9(10) . .
C5 C4 C3 119.0(9) . .
N1 C17 C18 123.5(11) . .
C17 C18 C19 119.0(12) . .
C20 C19 C22 118.6(16) . .
C20 C19 C22A 122.4(15) . .
C18 C19 C20 118.8(11) . .
C18 C19 C22 122.0(16) . .
C18 C19 C22A 117.5(16) . .
N3 C22 C19 125(2) . .
N3 C22 N2 107(2) . .
N2 C22 C19 109(2) . .
C22 N2 N2 90.4(17) . 2_755
O6A C16 C13 127.7(18) . .
O5A C16 O6A 119(2) . .
O5A C16 C13 113.2(19) . .
O5 C16 C13A 118.5(18) . .
O6 C16 O5 126.9(18) . .
O6 C16 C13A 114.5(18) . .
C14 C13 C16 126.0(12) . .
C14 C13 C12A 120.0 . .
C12A C13 C16 113.6(12) . .
C15 C14 C13 120.0 . .
C14 C15 C10A 120.0 . .
C15 C10A C9A 120.1(15) . .
C11A C10A C15 120.0 . .
C11A C10A C9A 119.9(16) . .
C10A C11A C12A 120.0 . .
C11A C12A C13 120.0 . .
C22A N2A N2A 91.0(18) . 2_755
C10A C9A N4 118(2) . .
N4 C9 C10 114.3(19) . .
C14A C13A C16 119.5(12) . .
C14A C13A C12 120.0 . .
C12 C13A C16 119.4(12) . .
C15A C14A C13A 120.0 . .
C14A C15A C10 120.0 . .
C15A C10 C9 114.3(12) . .
C15A C10 C11 120.0 . .
C11 C10 C9 125.5(12) . .
C10 C11 C12 120.0 . .
C11 C12 C13A 120.0 . .
N3 C22A C19 122(2) . .
N3 C22A N2A 109(2) . .
N2A C22A C19 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.992(8) 7_656
Zn1 O1 1.934(8) .
Zn1 O3 1.975(8) 1_565
Zn1 N1 2.015(8) .
O4 Zn1 1.991(8) 7_656
O4 C8 1.253(12) .
O1 C1 1.290(13) .
O3 Zn1 1.975(8) 1_545
O3 C8 1.258(13) .
O2 C1 1.234(13) .
N1 C21 1.354(16) .
N1 C17 1.342(15) .
C7 C6 1.356(16) .
C7 C2 1.417(16) .
C8 C6 1.499(14) .
N4 C4 1.397(13) .
N4 C9A 1.48(3) .
N4 C9 1.36(3) .
C1 C2 1.475(15) .
C3 C2 1.406(14) .
C3 C4 1.421(15) .
C6 C5 1.395(14) .
N3 C22 1.32(3) .
N3 C22 1.32(3) 2_755
N3 C22A 1.38(3) .
N3 C22A 1.38(3) 2_755
C5 C4 1.386(15) .
C21 C20 1.381(16) .
O6A C16 1.30(3) .
C20 C19 1.391(19) .
C17 C18 1.362(16) .
C18 C19 1.384(18) .
C19 C22 1.51(3) .
C19 C22A 1.49(3) .
C22 N2 1.46(4) .
N2 N2 1.51(4) 2_755
C16 O5A 1.24(3) .
C16 C13 1.551(18) .
C16 O5 1.40(3) .
C16 C13A 1.474(16) .
C16 O6 1.15(3) .
C13 C14 1.3900 .
C13 C12A 1.3900 .
C14 C15 1.3900 .
C15 C10A 1.3900 .
C10A C11A 1.3900 .
C10A C9A 1.44(3) .
C11A C12A 1.3900 .
N2A N2A 1.62(4) 2_755
N2A C22A 1.40(4) .
C9 C10 1.55(3) .
C13A C14A 1.3900 .
C13A C12 1.3900 .
C14A C15A 1.3900 .
C15A C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O2 0.85 1.91 2.744(13) 165.3 8_456
O7 H7B O1 0.85 2.01 2.848(13) 169.4 5_666
O5 H5A O7 0.82 1.75 2.53(2) 158.7 .
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
Zn1 O4 C8 O3 89.9(13) 7_656 .
Zn1 O4 C8 C6 -88.5(11) 7_656 .
Zn1 O1 C1 O2 -21.8(13) . .
Zn1 O1 C1 C2 155.2(7) . .
Zn1 O3 C8 O4 -2.1(15) 1_545 .
Zn1 O3 C8 C6 176.3(7) 1_545 .
Zn1 N1 C21 C20 -176.1(10) . .
Zn1 N1 C17 C18 175.4(11) . .
O4 C8 C6 C7 160.5(11) . .
O4 C8 C6 C5 -15.3(15) . .
O1 C1 C2 C7 -176.9(11) . .
O1 C1 C2 C3 -4.7(15) . .
O3 C8 C6 C7 -18.0(16) . .
O3 C8 C6 C5 166.2(10) . .
O2 C1 C2 C7 0.1(16) . .
O2 C1 C2 C3 172.4(10) . .
N1 C21 C20 C19 1(2) . .
N1 C17 C18 C19 1(2) . .
C7 C6 C5 C4 -0.3(18) . .
C8 C6 C5 C4 175.4(10) . .
N4 C9 C10 C15A 172.4(19) . .
N4 C9 C10 C11 -3(4) . .
C6 C7 C2 C1 172.2(11) . .
C6 C7 C2 C3 -0.2(18) . .
C6 C5 C4 N4 179.7(11) . .
C6 C5 C4 C3 -1.0(17) . .
C2 C7 C6 C8 -174.7(11) . .
C2 C7 C6 C5 0.9(19) . .
C2 C3 C4 N4 -179.0(11) . .
C2 C3 C4 C5 1.7(17) . .
N3 C22 N2 N2 52(3) . 2_755
C21 N1 C17 C18 -2(2) . .
C21 C20 C19 C18 -2(2) . .
C21 C20 C19 C22 -173.8(17) . .
C21 C20 C19 C22A 163.7(18) . .
O6A C16 C13 C14 118(3) . .
O6A C16 C13 C12A -55(3) . .
C20 C19 C22 N3 -30(3) . .
C20 C19 C22 N2 -159.2(19) . .
C20 C19 C22A N3 22(3) . .
C20 C19 C22A N2A 151(2) . .
C4 N4 C9A C10A -172.7(18) . .
C4 N4 C9 C10 179.3(17) . .
C4 C3 C2 C7 -1.1(17) . .
C4 C3 C2 C1 -173.4(10) . .
C17 N1 C21 C20 1.1(19) . .
C17 C18 C19 C20 2(2) . .
C17 C18 C19 C22 172.7(18) . .
C17 C18 C19 C22A -165.1(17) . .
C18 C19 C22 N3 159(2) . .
C18 C19 C22 N2 30(3) . .
C18 C19 C22A N3 -172.0(18) . .
C18 C19 C22A N2A -43(3) . .
C19 C22 N2 N2 -169(2) . 2_755
C22 N3 C22 C19 -151(3) 2_755 .
C22 N3 C22 N2 -21.3(12) 2_755 .
C16 C13 C14 C15 -172.1(19) . .
C16 C13 C12A C11A 173.0(17) . .
C16 C13A C14A C15A -167.6(18) . .
C16 C13A C12 C11 167.6(18) . .
O5A C16 C13 C14 -58(2) . .
O5A C16 C13 C12A 129.7(19) . .
C13 C14 C15 C10A 0.0 . .
C14 C13 C12A C11A 0.0 . .
C14 C15 C10A C11A 0.0 . .
C14 C15 C10A C9A -179(2) . .
C15 C10A C11A C12A 0.0 . .
C15 C10A C9A N4 -159.8(16) . .
C10A C11A C12A C13 0.0 . .
C11A C10A C9A N4 21(3) . .
C12A C13 C14 C15 0.0 . .
O5 C16 C13A C14A 31(3) . .
O5 C16 C13A C12 -137(2) . .
N2A N2A C22A N3 -50(3) 2_755 .
N2A N2A C22A C19 174(2) 2_755 .
C9A N4 C4 C3 -140.9(16) . .
C9A N4 C4 C5 38(2) . .
C9A C10A C11A C12A 179(2) . .
C9 N4 C4 C3 -172(2) . .
C9 N4 C4 C5 8(2) . .
C9 C10 C11 C12 175(2) . .
C13A C14A C15A C10 0.0 . .
C14A C13A C12 C11 0.0 . .
C14A C15A C10 C9 -175.3(19) . .
C14A C15A C10 C11 0.0 . .
C15A C10 C11 C12 0.0 . .
C10 C11 C12 C13A 0.0 . .
C12 C13A C14A C15A 0.0 . .
C22A N3 C22A C19 152(3) 2_755 .
C22A N3 C22A N2A 22.3(14) 2_755 .
O6 C16 C13A C14A -145.1(18) . .
O6 C16 C13A C12 47(2) . .
