#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060943.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_7060943
loop_
_publ_author_name
'Mati, Soumya Sundar'
'Konar, Saugata'
'Samai, Boby'
_publ_section_title
;
 Synthesis of an unprecedented H-stitched binuclear crystal structure
 based on selective fluorescence recognition of Zn2+ in newly synthesized
 Schiff base ligand with DFT and imaging application in living cells
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18459
_journal_page_last               18471
_journal_paper_doi               10.1039/D1NJ03471E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C22 H19 N8 O2 Zn, Cl O4'
_chemical_formula_sum            'C22 H19 Cl N8 O6 Zn'
_chemical_formula_weight         592.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-05-25 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.404(2)
_cell_angle_beta                 109.640(2)
_cell_angle_gamma                101.574(2)
_cell_formula_units_Z            4
_cell_length_a                   13.2000(4)
_cell_length_b                   13.6170(4)
_cell_length_c                   17.2854(6)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      1.27
_cell_volume                     2831.46(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31720
_diffrn_reflns_theta_full        24.80
_diffrn_reflns_theta_max         24.80
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         9622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+1.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                7390
_reflns_number_total             9622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj03471e2.cif
_cod_data_source_block           sk
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060943.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H38 Cl2 N16 O12 Zn2'
_cod_original_formula_weight         1184.58
_cod_original_formula_moiety         'C44 H38 N16 O4 Zn2, 2(Cl O4)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2831.46(15)
_cod_database_code               7060943
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn01 Zn 0.86588(3) 0.79342(3) 0.26336(2) 0.04002(13) Uani 1 1 d . . .
Zn02 Zn 0.75422(3) 0.40844(3) 0.23576(2) 0.04217(13) Uani 1 1 d . . .
Cl1 Cl 0.70469(10) 0.16930(11) 0.88086(7) 0.0791(3) Uani 1 1 d . . .
Cl2 Cl 0.56139(17) 0.20226(13) 0.48149(14) 0.1229(6) Uani 1 1 d . . .
O1 O 0.67320(18) 0.53198(17) 0.23258(14) 0.0447(5) Uani 1 1 d . . .
O3 O 0.88742(19) 0.68234(17) 0.34606(13) 0.0439(5) Uani 1 1 d . . .
O4 O 0.75736(18) 0.67402(17) 0.17505(12) 0.0434(5) Uani 1 1 d . . .
O2 O 0.89677(17) 0.52309(16) 0.27396(13) 0.0444(5) Uani 1 1 d . . .
N15 N 1.0238(2) 0.8831(2) 0.34291(16) 0.0418(6) Uani 1 1 d . . .
N11 N 0.8007(2) 0.9121(2) 0.20520(17) 0.0460(7) Uani 1 1 d . . .
N13 N 0.9707(2) 0.7833(2) 0.19338(16) 0.0444(7) Uani 1 1 d . . .
N9 N 0.7565(2) 0.8237(2) 0.32547(17) 0.0422(6) Uani 1 1 d . . .
N7 N 0.6038(2) 0.3100(2) 0.15149(19) 0.0536(8) Uani 1 1 d . . .
N14 N 1.0756(3) 0.8424(3) 0.2332(2) 0.0590(10) Uani 1 1 d . . .
N1 N 0.7154(2) 0.3934(2) 0.34420(17) 0.0500(7) Uani 1 1 d . . .
N5 N 0.7808(2) 0.3945(2) 0.12108(17) 0.0479(7) Uani 1 1 d . . .
C1 C 0.5994(2) 0.5506(3) 0.26715(19) 0.0414(8) Uani 1 1 d . . .
N4 N 0.8395(2) 0.2981(2) 0.28877(18) 0.0489(7) Uani 1 1 d . . .
C44 C 1.0503(3) 0.9293(3) 0.4210(2) 0.0498(9) Uani 1 1 d . . .
H44 H 0.9948 0.9243 0.4433 0.060 Uiso 1 1 calc R . .
C28 C 0.7904(3) 0.7197(3) 0.4354(2) 0.0464(8) Uani 1 1 d . . .
N2 N 0.7673(3) 0.3278(3) 0.3905(2) 0.0693(10) Uani 1 1 d . . .
N10 N 0.6940(3) 0.8865(3) 0.2863(2) 0.0621(9) Uani 1 1 d . . .
N6 N 0.6931(3) 0.3324(3) 0.0594(2) 0.0701(11) Uani 1 1 d . . .
C19 C 0.6007(3) 0.2912(3) 0.0747(2) 0.0517(9) Uani 1 1 d . . .
C40 C 0.9455(3) 0.7380(3) 0.1196(2) 0.0500(9) Uani 1 1 d . . .
H40 H 1.0004 0.7465 0.0966 0.060 Uiso 1 1 calc R . .
C16 C 0.9800(3) 0.5400(2) 0.2456(2) 0.0443(8) Uani 1 1 d . . .
C23 C 0.8633(3) 0.6687(3) 0.41495(19) 0.0447(8) Uani 1 1 d . . .
C10 C 0.9538(4) 0.1799(3) 0.2987(3) 0.0671(11) Uani 1 1 d . . .
H10 H 0.9984 0.1497 0.2777 0.081 Uiso 1 1 calc R . .
O8 O 0.7144(3) 0.1534(3) 0.8031(2) 0.1159(13) Uani 1 1 d . . .
C34 C 0.7498(3) 0.6448(3) 0.09753(19) 0.0439(8) Uani 1 1 d . . .
C29 C 0.7355(3) 0.7878(3) 0.3869(2) 0.0483(9) Uani 1 1 d . . .
H29 H 0.6798 0.8078 0.4010 0.058 Uiso 1 1 calc R . .
C39 C 0.8375(3) 0.6745(3) 0.0692(2) 0.0483(8) Uani 1 1 d . . .
C2 C 0.5381(3) 0.6209(3) 0.2396(2) 0.0474(8) Uani 1 1 d . . .
H2 H 0.5463 0.6542 0.1963 0.057 Uiso 1 1 calc R . .
C33 C 0.8273(3) 0.9608(3) 0.1470(2) 0.0602(10) Uani 1 1 d . . .
H33 H 0.8865 0.9480 0.1336 0.072 Uiso 1 1 calc R . .
C30 C 0.7181(3) 0.9335(3) 0.2259(2) 0.0518(9) Uani 1 1 d . . .
C8 C 0.8264(3) 0.2744(3) 0.3584(2) 0.0548(9) Uani 1 1 d . . .
C15 C 1.0809(3) 0.6040(3) 0.2955(3) 0.0564(10) Uani 1 1 d . . .
H15 H 1.0904 0.6316 0.3491 0.068 Uiso 1 1 calc R . .
C3 C 0.4651(3) 0.6418(3) 0.2761(3) 0.0649(11) Uani 1 1 d . . .
H3 H 0.4247 0.6893 0.2573 0.078 Uiso 1 1 calc R . .
C6 C 0.5866(3) 0.5000(3) 0.3326(2) 0.0476(8) Uani 1 1 d . . .
O6 O 0.6567(4) 0.2532(3) 0.8854(2) 0.1242(15) Uani 1 1 d . . .
C41 C 1.1045(3) 0.8887(3) 0.3121(2) 0.0464(8) Uani 1 1 d . . .
C17 C 0.9688(3) 0.4957(3) 0.1650(2) 0.0492(9) Uani 1 1 d . . .
N12 N 0.6559(4) 1.0006(3) 0.1864(3) 0.0971(13) Uani 1 1 d . . .
C43 C 1.1545(3) 0.9829(3) 0.4689(2) 0.0614(10) Uani 1 1 d . . .
H43 H 1.1691 1.0148 0.5224 0.074 Uiso 1 1 calc R . .
C24 C 0.9076(4) 0.6021(3) 0.4659(2) 0.0636(11) Uani 1 1 d . . .
H24 H 0.9556 0.5681 0.4527 0.076 Uiso 1 1 calc R . .
C7 C 0.6482(3) 0.4302(3) 0.3701(2) 0.0533(9) Uani 1 1 d . . .
H7 H 0.6388 0.4094 0.4178 0.064 Uiso 1 1 calc R . .
C11 C 0.9031(3) 0.2504(3) 0.2602(2) 0.0614(10) Uani 1 1 d . . .
H11 H 0.9131 0.2664 0.2114 0.074 Uiso 1 1 calc R . .
C18 C 0.8692(3) 0.4303(3) 0.1065(2) 0.0587(10) Uani 1 1 d . . .
H18 H 0.8683 0.4120 0.0532 0.070 Uiso 1 1 calc R . .
C32 C 0.7735(4) 1.0269(3) 0.1071(3) 0.0740(12) Uani 1 1 d . . .
H32 H 0.7949 1.0583 0.0673 0.089 Uiso 1 1 calc R . .
C38 C 0.8227(3) 0.6393(3) -0.0131(2) 0.0670(11) Uani 1 1 d . . .
H38 H 0.8811 0.6587 -0.0317 0.080 Uiso 1 1 calc R . .
C35 C 0.6518(3) 0.5813(3) 0.0418(2) 0.0664(11) Uani 1 1 d . . .
H35 H 0.5922 0.5606 0.0588 0.080 Uiso 1 1 calc R . .
O5 O 0.6513(4) 0.0843(4) 0.9033(3) 0.1448(17) Uani 1 1 d . . .
N3 N 0.8720(4) 0.2017(3) 0.4012(3) 0.0995(14) Uani 1 1 d . . .
C5 C 0.5105(3) 0.5238(4) 0.3668(3) 0.0682(11) Uani 1 1 d . . .
H5 H 0.5002 0.4906 0.4096 0.082 Uiso 1 1 calc R . .
C27 C 0.7655(4) 0.6997(3) 0.5060(2) 0.0710(12) Uani 1 1 d . . .
H27 H 0.7169 0.7320 0.5200 0.085 Uiso 1 1 calc R . .
N16 N 1.2159(3) 0.9415(3) 0.3581(3) 0.0878(12) Uani 1 1 d . . .
C4 C 0.4514(4) 0.5931(4) 0.3401(3) 0.0790(14) Uani 1 1 d . . .
H4 H 0.4022 0.6077 0.3646 0.095 Uiso 1 1 calc R . .
C12 C 1.0590(4) 0.5219(3) 0.1396(3) 0.0744(12) Uani 1 1 d . . .
H12 H 1.0521 0.4941 0.0867 0.089 Uiso 1 1 calc R . .
C42 C 1.2384(3) 0.9896(3) 0.4373(3) 0.0688(12) Uani 1 1 d . . .
H42 H 1.3099 1.0264 0.4694 0.083 Uiso 1 1 calc R . .
C14 C 1.1683(3) 0.6277(3) 0.2668(3) 0.0774(13) Uani 1 1 d . . .
H14 H 1.2348 0.6718 0.3009 0.093 Uiso 1 1 calc R . .
C13 C 1.1567(4) 0.5865(4) 0.1889(3) 0.0866(15) Uani 1 1 d . . .
H13 H 1.2150 0.6024 0.1696 0.104 Uiso 1 1 calc R . .
N8 N 0.5082(4) 0.2301(4) 0.0088(3) 0.1088(16) Uani 1 1 d . . .
C31 C 0.6866(4) 1.0466(4) 0.1266(3) 0.0807(14) Uani 1 1 d . . .
H31 H 0.6479 1.0915 0.0993 0.097 Uiso 1 1 calc R . .
C9 C 0.9361(4) 0.1555(4) 0.3697(3) 0.0806(13) Uani 1 1 d . . .
H9 H 0.9683 0.1069 0.3967 0.097 Uiso 1 1 calc R . .
O7 O 0.8149(4) 0.2042(5) 0.9408(3) 0.175(2) Uani 1 1 d . . .
C37 C 0.7262(4) 0.5779(4) -0.0664(3) 0.0925(17) Uani 1 1 d . . .
H37 H 0.7179 0.5562 -0.1210 0.111 Uiso 1 1 calc R . .
C25 C 0.8823(5) 0.5854(4) 0.5349(3) 0.0859(15) Uani 1 1 d . . .
H25 H 0.9138 0.5411 0.5684 0.103 Uiso 1 1 calc R . .
C36 C 0.6421(4) 0.5487(4) -0.0385(3) 0.0950(17) Uani 1 1 d . . .
H36 H 0.5761 0.5056 -0.0744 0.114 Uiso 1 1 calc R . .
C26 C 0.8105(5) 0.6340(4) 0.5550(3) 0.0920(16) Uani 1 1 d . . .
H26 H 0.7927 0.6221 0.6017 0.110 Uiso 1 1 calc R . .
C20 C 0.5133(4) 0.2712(4) 0.1661(4) 0.105(2) Uani 1 1 d . . .
H20 H 0.5136 0.2865 0.2195 0.127 Uiso 1 1 calc R . .
C21 C 0.4198(5) 0.2107(6) 0.1084(5) 0.151(3) Uani 1 1 d . . .
H21 H 0.3593 0.1824 0.1224 0.181 Uiso 1 1 calc R . .
C22 C 0.4177(4) 0.1924(5) 0.0284(4) 0.124(2) Uani 1 1 d . . .
H22 H 0.3534 0.1538 -0.0130 0.148 Uiso 1 1 calc R . .
O9 O 0.6651(5) 0.2608(5) 0.5138(3) 0.185(3) Uani 1 1 d . . .
O10 O 0.4951(5) 0.2666(5) 0.4627(4) 0.196(3) Uani 1 1 d . . .
O11 O 0.5612(9) 0.1578(7) 0.4081(7) 0.319(6) Uani 1 1 d . . .
O12 O 0.5416(9) 0.1423(8) 0.5290(9) 0.417(9) Uani 1 1 d . . .
H110 H 0.654(4) 0.898(3) 0.305(3) 0.069(15) Uiso 1 1 d . . .
H114 H 1.109(3) 0.838(3) 0.219(2) 0.033(12) Uiso 1 1 d . . .
H106 H 0.688(3) 0.327(3) 0.018(2) 0.055(13) Uiso 1 1 d . . .
H102 H 0.749(5) 0.320(5) 0.437(4) 0.15(2) Uiso 1 1 d . . .
H201 H 0.891(4) 0.619(4) 0.318(3) 0.105(17) Uiso 1 1 d . . .
H202 H 0.704(4) 0.594(4) 0.198(3) 0.122(18) 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O4 Zn01 N15 155.77(10) . . ?
O4 Zn01 N11 97.01(10) . . ?
N15 Zn01 N11 98.11(10) . . ?
O4 Zn01 N13 84.01(9) . . ?
N15 Zn01 N13 75.88(10) . . ?
N11 Zn01 N13 95.14(11) . . ?
O4 Zn01 N9 98.25(9) . . ?
N15 Zn01 N9 103.65(10) . . ?
N11 Zn01 N9 76.33(11) . . ?
N13 Zn01 N9 171.36(11) . . ?
O4 Zn01 O3 85.31(9) . . ?
N15 Zn01 O3 87.90(10) . . ?
N11 Zn01 O3 157.50(10) . . ?
N13 Zn01 O3 107.36(10) . . ?
N9 Zn01 O3 81.18(10) . . ?
O2 Zn02 N1 104.54(10) . . ?
O2 Zn02 N5 84.24(10) . . ?
N1 Zn02 N5 169.54(11) . . ?
O2 Zn02 N7 157.48(11) . . ?
N1 Zn02 N7 96.21(12) . . ?
N5 Zn02 N7 76.12(11) . . ?
O2 Zn02 N4 93.53(10) . . ?
N1 Zn02 N4 76.99(11) . . ?
N5 Zn02 N4 97.07(11) . . ?
N7 Zn02 N4 99.64(11) . . ?
O2 Zn02 O1 83.93(8) . . ?
N1 Zn02 O1 81.81(10) . . ?
N5 Zn02 O1 105.09(10) . . ?
N7 Zn02 O1 90.58(10) . . ?
N4 Zn02 O1 157.29(10) . . ?
O5 Cl1 O8 114.8(3) . . ?
O5 Cl1 O6 112.6(3) . . ?
O8 Cl1 O6 109.4(2) . . ?
O5 Cl1 O7 108.7(3) . . ?
O8 Cl1 O7 106.8(3) . . ?
O6 Cl1 O7 103.7(3) . . ?
O12 Cl2 O9 111.9(7) . . ?
O12 Cl2 O10 115.1(5) . . ?
O9 Cl2 O10 105.7(4) . . ?
O12 Cl2 O11 115.3(8) . . ?
O9 Cl2 O11 100.7(5) . . ?
O10 Cl2 O11 106.7(6) . . ?
C1 O1 Zn02 131.4(2) . . ?
C23 O3 Zn01 133.6(2) . . ?
C34 O4 Zn01 130.4(2) . . ?
C16 O2 Zn02 130.5(2) . . ?
C41 N15 C44 118.0(3) . . ?
C41 N15 Zn01 115.3(2) . . ?
C44 N15 Zn01 126.6(2) . . ?
C30 N11 C33 117.5(3) . . ?
C30 N11 Zn01 114.1(2) . . ?
C33 N11 Zn01 128.2(3) . . ?
C40 N13 N14 118.4(3) . . ?
C40 N13 Zn01 128.9(2) . . ?
N14 N13 Zn01 112.4(2) . . ?
C29 N9 N10 117.1(3) . . ?
C29 N9 Zn01 131.6(2) . . ?
N10 N9 Zn01 111.0(2) . . ?
C20 N7 C19 117.2(4) . . ?
C20 N7 Zn02 128.0(3) . . ?
C19 N7 Zn02 114.7(2) . . ?
C41 N14 N13 119.1(3) . . ?
C7 N1 N2 116.5(3) . . ?
C7 N1 Zn02 130.9(3) . . ?
N2 N1 Zn02 112.5(2) . . ?
C18 N5 N6 118.8(3) . . ?
C18 N5 Zn02 128.6(2) . . ?
N6 N5 Zn02 112.3(2) . . ?
O1 C1 C2 120.3(3) . . ?
O1 C1 C6 120.0(3) . . ?
C2 C1 C6 119.7(3) . . ?
C8 N4 C11 117.3(3) . . ?
C8 N4 Zn02 114.4(2) . . ?
C11 N4 Zn02 128.3(3) . . ?
N15 C44 C43 123.1(3) . . ?
C27 C28 C23 118.0(4) . . ?
C27 C28 C29 117.1(3) . . ?
C23 C28 C29 124.8(3) . . ?
N1 N2 C8 118.5(3) . . ?
C30 N10 N9 120.0(3) . . ?
N5 N6 C19 119.5(3) . . ?
N7 C19 N6 117.2(3) . . ?
N7 C19 N8 123.9(4) . . ?
N6 C19 N8 118.8(4) . . ?
N13 C40 C39 124.7(3) . . ?
O2 C16 C15 119.4(3) . . ?
O2 C16 C17 122.3(3) . . ?
C15 C16 C17 118.3(3) . . ?
O3 C23 C24 120.5(3) . . ?
O3 C23 C28 120.7(3) . . ?
C24 C23 C28 118.9(3) . . ?
C11 C10 C9 117.3(4) . . ?
O4 C34 C35 119.5(3) . . ?
O4 C34 C39 122.7(3) . . ?
C35 C34 C39 117.8(3) . . ?
N9 C29 C28 125.9(3) . . ?
C38 C39 C34 118.9(3) . . ?
C38 C39 C40 116.2(3) . . ?
C34 C39 C40 124.8(3) . . ?
C3 C2 C1 120.4(4) . . ?
C32 C33 N11 124.1(4) . . ?
N11 C30 N10 117.2(3) . . ?
N11 C30 N12 122.2(4) . . ?
N10 C30 N12 120.6(4) . . ?
N4 C8 N2 117.3(3) . . ?
N4 C8 N3 123.4(4) . . ?
N2 C8 N3 119.3(4) . . ?
C16 C15 C14 121.3(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C6 C1 117.4(3) . . ?
C5 C6 C7 116.8(3) . . ?
C1 C6 C7 125.8(3) . . ?
N15 C41 N14 116.9(3) . . ?
N15 C41 N16 122.8(3) . . ?
N14 C41 N16 120.3(3) . . ?
C12 C17 C16 118.0(3) . . ?
C12 C17 C18 117.6(3) . . ?
C16 C17 C18 124.3(3) . . ?
C31 N12 C30 117.1(4) . . ?
C44 C43 C42 119.3(4) . . ?
C25 C24 C23 121.4(4) . . ?
N1 C7 C6 126.1(3) . . ?
N4 C11 C10 123.8(4) . . ?
N5 C18 C17 125.6(3) . . ?
C33 C32 C31 118.4(4) . . ?
C37 C38 C39 122.2(4) . . ?
C36 C35 C34 120.7(4) . . ?
C9 N3 C8 117.0(4) . . ?
C4 C5 C6 122.7(4) . . ?
C26 C27 C28 121.9(4) . . ?
C42 N16 C41 116.9(4) . . ?
C5 C4 C3 119.1(4) . . ?
C13 C12 C17 122.8(4) . . ?
N16 C42 C43 119.9(4) . . ?
C13 C14 C15 120.3(4) . . ?
C12 C13 C14 119.3(4) . . ?
C22 N8 C19 115.6(5) . . ?
C32 C31 N12 120.6(4) . . ?
N3 C9 C10 121.2(4) . . ?
C38 C37 C36 118.6(4) . . ?
C24 C25 C26 120.3(4) . . ?
C37 C36 C35 121.8(4) . . ?
C27 C26 C25 119.6(4) . . ?
N7 C20 C21 124.4(5) . . ?
C20 C21 C22 117.6(5) . . ?
N8 C22 C21 121.2(5) . . ?
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
Zn01 O4 2.059(2) . ?
Zn01 N15 2.126(3) . ?
Zn01 N11 2.141(3) . ?
Zn01 N13 2.139(3) . ?
Zn01 N9 2.149(3) . ?
Zn01 O3 2.155(2) . ?
Zn02 O2 2.060(2) . ?
Zn02 N1 2.117(3) . ?
Zn02 N5 2.128(3) . ?
Zn02 N7 2.132(3) . ?
Zn02 N4 2.136(3) . ?
Zn02 O1 2.162(2) . ?
Cl1 O5 1.383(4) . ?
Cl1 O8 1.396(3) . ?
Cl1 O6 1.422(4) . ?
Cl1 O7 1.432(5) . ?
Cl2 O12 1.254(7) . ?
Cl2 O9 1.342(6) . ?
Cl2 O10 1.341(6) . ?
Cl2 O11 1.362(8) . ?
O1 C1 1.355(4) . ?
O3 C23 1.349(4) . ?
O4 C34 1.333(4) . ?
O2 C16 1.333(4) . ?
N15 C41 1.334(4) . ?
N15 C44 1.343(4) . ?
N11 C30 1.333(5) . ?
N11 C33 1.351(5) . ?
N13 C40 1.277(4) . ?
N13 N14 1.365(4) . ?
N9 C29 1.291(4) . ?
N9 N10 1.367(4) . ?
N7 C20 1.320(5) . ?
N7 C19 1.318(5) . ?
N14 C41 1.351(5) . ?
N1 C7 1.283(4) . ?
N1 N2 1.376(4) . ?
N5 C18 1.285(4) . ?
N5 N6 1.354(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.409(5) . ?
N4 C8 1.327(5) . ?
N4 C11 1.349(5) . ?
C44 C43 1.360(5) . ?
C28 C27 1.400(5) . ?
C28 C23 1.412(5) . ?
C28 C29 1.438(5) . ?
N2 C8 1.378(5) . ?
N10 C30 1.358(5) . ?
N6 C19 1.356(5) . ?
C19 N8 1.411(5) . ?
C40 C39 1.447(5) . ?
C16 C15 1.387(5) . ?
C16 C17 1.422(5) . ?
C23 C24 1.389(5) . ?
C10 C11 1.366(6) . ?
C10 C9 1.376(6) . ?
C34 C35 1.391(5) . ?
C34 C39 1.404(5) . ?
C39 C38 1.400(5) . ?
C2 C3 1.378(5) . ?
C33 C32 1.345(6) . ?
C30 N12 1.413(5) . ?
C8 N3 1.394(5) . ?
C15 C14 1.392(6) . ?
C3 C4 1.376(6) . ?
C6 C5 1.401(5) . ?
C6 C7 1.427(5) . ?
C41 N16 1.419(5) . ?
C17 C12 1.393(5) . ?
C17 C18 1.430(5) . ?
N12 C31 1.380(6) . ?
C43 C42 1.381(6) . ?
C24 C25 1.366(6) . ?
C32 C31 1.368(7) . ?
C38 C37 1.355(6) . ?
C35 C36 1.379(5) . ?
N3 C9 1.371(6) . ?
C5 C4 1.355(6) . ?
C27 C26 1.364(6) . ?
N16 C42 1.380(5) . ?
C12 C13 1.362(6) . ?
C14 C13 1.365(6) . ?
N8 C22 1.364(7) . ?
C37 C36 1.355(6) . ?
C25 C26 1.377(7) . ?
C20 C21 1.354(7) . ?
C21 C22 1.376(8) . ?
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
1 0.000 0.000 0.000 416.0 9.7
