#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/96/4319622.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_4319622
loop_
_publ_author_name
'Alexander Trösch'
'Heinrich Vahrenkamp'
_publ_section_title
;
 A Sterically Hindered N,N,O Tripod Ligand and Its Zinc Complex Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2305
_journal_page_last               2311
_journal_paper_doi               10.1021/ic001204j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C62 H94 Cl2 N6 O17 Zn2'
_chemical_formula_weight         1397.07
_chemical_melting_point          250
_chemical_name_common            (Di(2-picolyl)(2-hydroxylato-3,5-di-tert-butyl
_chemical_name_systematic        (Di(2-picolyl)(2-hydroxylato-3,5-di-tert-butyl
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.072(2)
_cell_length_b                   41.445(8)
_cell_length_c                   14.386(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     7171(2)
_computing_cell_refinement       'CAD4 5.1'
_computing_data_collection       'CAD4 5.1'
_computing_data_reduction        'CADFOR und CADSEX'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13850
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        10%
_diffrn_standards_interval_count 'OCR every 200 refl.'
_diffrn_standards_interval_time  'ICR every 1800s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.240
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1128P)²+33.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2261
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                6780
_reflns_number_total             13299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001204j_7.cif
_cod_data_source_block           a16(k1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (169 times).

'_geom_bond_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (97
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4319622
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.57970(8) 0.16550(2) 0.25387(7) 0.0556(3) Uani 1 1 d . . .
O1 O 0.6205(4) 0.12010(13) 0.2605(4) 0.0567(13) Uani 1 1 d . . .
O2 O 0.4505(5) 0.16359(16) 0.1508(4) 0.0803(19) Uani 1 1 d . . .
H2A H 0.4134 0.1473 0.1577 0.120 Uiso 1 1 calc R . .
N1 N 0.6760(6) 0.19367(16) 0.1701(5) 0.0611(18) Uani 1 1 d . . .
N2 N 0.4902(5) 0.17916(16) 0.3631(5) 0.0573(17) Uani 1 1 d . . .
N3 N 0.7135(5) 0.18096(17) 0.3553(5) 0.0586(17) Uani 1 1 d . . .
Zn2 Zn 1.02155(9) 0.35944(3) 0.49495(7) 0.0650(3) Uani 1 1 d . . .
O3 O 1.1369(5) 0.39123(13) 0.4893(4) 0.0608(14) Uani 1 1 d . . .
O4 O 0.9287(6) 0.3875(2) 0.5795(5) 0.105(3) Uani 1 1 d . . .
H4A H 0.8633 0.3819 0.5726 0.158 Uiso 1 1 calc R . .
N4 N 1.0615(6) 0.3243(2) 0.5948(5) 0.071(2) Uani 1 1 d . . .
N5 N 0.8966(7) 0.3494(2) 0.3925(5) 0.074(2) Uani 1 1 d . . .
N6 N 1.1089(6) 0.32452(17) 0.4099(5) 0.0647(19) Uani 1 1 d . . .
C1 C 0.7534(7) 0.2116(2) 0.2144(7) 0.067(2) Uani 1 1 d . . .
C2 C 0.8270(8) 0.2298(2) 0.1693(10) 0.086(3) Uani 1 1 d . . .
H2B H 0.8830 0.2415 0.2028 0.103 Uiso 1 1 calc R . .
C3 C 0.8158(10) 0.2306(3) 0.0713(11) 0.103(4) Uani 1 1 d . . .
H3A H 0.8629 0.2431 0.0382 0.124 Uiso 1 1 calc R . .
C4 C 0.7334(10) 0.2124(3) 0.0262(9) 0.090(3) Uani 1 1 d . . .
H4B H 0.7225 0.2128 -0.0385 0.108 Uiso 1 1 calc R . .
C5 C 0.6675(8) 0.1936(2) 0.0762(7) 0.071(2) Uani 1 1 d . . .
H5A H 0.6148 0.1804 0.0445 0.085 Uiso 1 1 calc R . .
C6 C 0.5485(7) 0.1870(2) 0.4432(6) 0.060(2) Uani 1 1 d . . .
C7 C 0.4976(9) 0.1961(2) 0.5223(6) 0.075(3) Uani 1 1 d . . .
H7A H 0.5396 0.2026 0.5763 0.090 Uiso 1 1 calc R . .
C8 C 0.3821(9) 0.1951(3) 0.5185(8) 0.089(3) Uani 1 1 d . . .
H8A H 0.3455 0.1996 0.5713 0.107 Uiso 1 1 calc R . .
C9 C 0.3225(9) 0.1873(3) 0.4354(8) 0.100(4) Uani 1 1 d . . .
H9A H 0.2452 0.1875 0.4305 0.120 Uiso 1 1 calc R . .
C10 C 0.3792(7) 0.1792(3) 0.3601(7) 0.079(3) Uani 1 1 d . . .
H10A H 0.3386 0.1735 0.3047 0.095 Uiso 1 1 calc R . .
C11 C 0.7579(7) 0.1233(2) 0.3884(6) 0.061(2) Uani 1 1 d . . .
C12 C 0.8076(8) 0.1108(3) 0.4721(7) 0.074(3) Uani 1 1 d . . .
H12A H 0.8643 0.1224 0.5046 0.089 Uiso 1 1 calc R . .
C13 C 0.7754(8) 0.0820(3) 0.5078(7) 0.076(3) Uani 1 1 d . . .
C14 C 0.6887(8) 0.0665(2) 0.4586(7) 0.074(3) Uani 1 1 d . . .
H14A H 0.6652 0.0472 0.4829 0.089 Uiso 1 1 calc R . .
C15 C 0.6321(8) 0.07726(19) 0.3749(6) 0.060(2) Uani 1 1 d . . .
C16 C 0.6686(7) 0.1075(2) 0.3404(6) 0.058(2) Uani 1 1 d . . .
C17 C 0.7559(8) 0.2114(2) 0.3196(7) 0.076(3) Uani 1 1 d . . .
H17A H 0.8318 0.2146 0.3460 0.091 Uiso 1 1 calc R . .
H17B H 0.7114 0.2291 0.3396 0.091 Uiso 1 1 calc R . .
C18 C 0.6721(7) 0.1849(3) 0.4477(6) 0.076(3) Uani 1 1 d . . .
H18A H 0.7038 0.2044 0.4765 0.091 Uiso 1 1 calc R . .
H18B H 0.6967 0.1668 0.4869 0.091 Uiso 1 1 calc R . .
C19 C 0.7993(7) 0.1554(2) 0.3530(6) 0.062(2) Uani 1 1 d . . .
H19A H 0.8655 0.1619 0.3914 0.075 Uiso 1 1 calc R . .
H19B H 0.8191 0.1527 0.2896 0.075 Uiso 1 1 calc R . .
C20 C 0.8272(11) 0.0691(3) 0.6005(8) 0.098(4) Uani 1 1 d . . .
C21A C 0.765(3) 0.0375(8) 0.631(2) 0.149(13) Uani 0.50 1 d P . .
H21A H 0.7181 0.0295 0.5786 0.224 Uiso 0.50 1 calc PR . .
H21B H 0.7206 0.0426 0.6810 0.224 Uiso 0.50 1 calc PR . .
H21C H 0.8190 0.0214 0.6508 0.224 Uiso 0.50 1 calc PR . .
C21B C 0.753(3) 0.0665(9) 0.669(2) 0.127(9) Uiso 0.50 1 d P . .
H21D H 0.6923 0.0525 0.6477 0.190 Uiso 0.50 1 calc PR . .
H21E H 0.7238 0.0875 0.6823 0.190 Uiso 0.50 1 calc PR . .
H21F H 0.7902 0.0577 0.7252 0.190 Uiso 0.50 1 calc PR . .
C22A C 0.808(3) 0.0938(8) 0.679(2) 0.143(11) Uiso 0.50 1 d P . .
H22A H 0.7332 0.0917 0.6965 0.215 Uiso 0.50 1 calc PR . .
H22B H 0.8187 0.1153 0.6566 0.215 Uiso 0.50 1 calc PR . .
H22C H 0.8594 0.0897 0.7322 0.215 Uiso 0.50 1 calc PR . .
C22B C 0.921(2) 0.0945(7) 0.649(2) 0.111(8) Uiso 0.50 1 d P . .
H22D H 0.9525 0.0858 0.7072 0.167 Uiso 0.50 1 calc PR . .
H22E H 0.8868 0.1148 0.6592 0.167 Uiso 0.50 1 calc PR . .
H22F H 0.9792 0.0974 0.6078 0.167 Uiso 0.50 1 calc PR . .
C23A C 0.944(2) 0.0639(14) 0.599(2) 0.18(2) Uani 0.50 1 d P . .
H23A H 0.9564 0.0431 0.5728 0.266 Uiso 0.50 1 calc PR . .
H23B H 0.9781 0.0647 0.6620 0.266 Uiso 0.50 1 calc PR . .
H23C H 0.9748 0.0803 0.5626 0.266 Uiso 0.50 1 calc PR . .
C23B C 0.883(4) 0.0396(9) 0.582(3) 0.150(14) Uiso 0.50 1 d P . .
H23D H 0.8298 0.0241 0.5570 0.225 Uiso 0.50 1 calc PR . .
H23E H 0.9195 0.0315 0.6396 0.225 Uiso 0.50 1 calc PR . .
H23F H 0.9372 0.0435 0.5387 0.225 Uiso 0.50 1 calc PR . .
C24 C 0.5370(9) 0.0591(2) 0.3249(7) 0.079(3) Uani 1 1 d . . .
C25 C 0.5634(13) 0.0500(3) 0.2256(9) 0.132(5) Uani 1 1 d . . .
H25A H 0.5815 0.0692 0.1925 0.199 Uiso 1 1 calc R . .
H25B H 0.4998 0.0398 0.1935 0.199 Uiso 1 1 calc R . .
H25C H 0.6254 0.0355 0.2287 0.199 Uiso 1 1 calc R . .
C26 C 0.4301(9) 0.0796(3) 0.3206(9) 0.096(3) Uani 1 1 d . . .
H26A H 0.4426 0.0997 0.2898 0.144 Uiso 1 1 calc R . .
H26B H 0.4106 0.0838 0.3827 0.144 Uiso 1 1 calc R . .
H26C H 0.3706 0.0682 0.2864 0.144 Uiso 1 1 calc R . .
C27 C 0.5095(11) 0.0269(3) 0.3738(9) 0.109(4) Uani 1 1 d . . .
H27A H 0.5735 0.0131 0.3773 0.164 Uiso 1 1 calc R . .
H27B H 0.4486 0.0164 0.3387 0.164 Uiso 1 1 calc R . .
H27C H 0.4895 0.0314 0.4357 0.164 Uiso 1 1 calc R . .
C28 C 1.1077(8) 0.2980(3) 0.5637(7) 0.078(3) Uani 1 1 d . . .
C29 C 1.1522(10) 0.2752(3) 0.6261(9) 0.097(4) Uani 1 1 d . . .
H29A H 1.1880 0.2572 0.6042 0.116 Uiso 1 1 calc R . .
C30 C 1.1442(11) 0.2788(4) 0.7216(9) 0.109(5) Uani 1 1 d . . .
H30A H 1.1728 0.2635 0.7644 0.131 Uiso 1 1 calc R . .
C31 C 1.0918(11) 0.3061(4) 0.7493(9) 0.110(4) Uani 1 1 d . . .
H31A H 1.0839 0.3096 0.8122 0.132 Uiso 1 1 calc R . .
C32 C 1.0515(8) 0.3280(3) 0.6845(7) 0.082(3) Uani 1 1 d . . .
H32A H 1.0156 0.3463 0.7043 0.099 Uiso 1 1 calc R . .
C33 C 0.9238(9) 0.3295(2) 0.3225(6) 0.073(3) Uani 1 1 d . . .
C34 C 0.8455(11) 0.3178(3) 0.2586(7) 0.092(3) Uani 1 1 d . . .
H34A H 0.8657 0.3041 0.2116 0.111 Uiso 1 1 calc R . .
C35 C 0.7353(12) 0.3262(3) 0.2629(9) 0.107(4) Uani 1 1 d . . .
H35A H 0.6800 0.3180 0.2204 0.128 Uiso 1 1 calc R . .
C36 C 0.7101(11) 0.3470(4) 0.3323(8) 0.110(4) Uani 1 1 d . . .
H36A H 0.6370 0.3537 0.3359 0.132 Uiso 1 1 calc R . .
C37 C 0.7894(9) 0.3575(3) 0.3940(7) 0.078(3) Uani 1 1 d . . .
H37A H 0.7697 0.3713 0.4410 0.094 Uiso 1 1 calc R . .
C38 C 1.2294(7) 0.3699(2) 0.3634(6) 0.060(2) Uani 1 1 d . . .
C39 C 1.2748(7) 0.3740(2) 0.2797(6) 0.065(2) Uani 1 1 d . . .
H39A H 1.3028 0.3561 0.2506 0.078 Uiso 1 1 calc R . .
C40 C 1.2802(8) 0.4034(2) 0.2381(6) 0.070(2) Uani 1 1 d . . .
C41 C 1.2339(8) 0.4296(2) 0.2833(7) 0.070(2) Uani 1 1 d . . .
H41A H 1.2360 0.4499 0.2559 0.084 Uiso 1 1 calc R . .
C42 C 1.1860(7) 0.4267(2) 0.3655(6) 0.064(2) Uani 1 1 d . . .
C43 C 1.1809(7) 0.3958(2) 0.4080(6) 0.057(2) Uani 1 1 d . . .
C44 C 1.1089(9) 0.2941(2) 0.4597(7) 0.078(3) Uani 1 1 d . . .
H44A H 1.1745 0.2819 0.4469 0.093 Uiso 1 1 calc R . .
H44B H 1.0442 0.2817 0.4364 0.093 Uiso 1 1 calc R . .
C45 C 1.0470(9) 0.3232(2) 0.3180(6) 0.074(3) Uani 1 1 d . . .
H45A H 1.0569 0.3021 0.2908 0.088 Uiso 1 1 calc R . .
H45B H 1.0770 0.3391 0.2776 0.088 Uiso 1 1 calc R . .
C46 C 1.2262(8) 0.3364(2) 0.4057(7) 0.068(2) Uani 1 1 d . . .
H46A H 1.2633 0.3369 0.4683 0.082 Uiso 1 1 calc R . .
H46B H 1.2663 0.3216 0.3688 0.082 Uiso 1 1 calc R . .
C47 C 1.3279(11) 0.4067(3) 0.1432(7) 0.092(3) Uani 1 1 d . . .
C48 C 1.2568(13) 0.3881(4) 0.0699(9) 0.136(6) Uani 1 1 d . . .
H48A H 1.1827 0.3967 0.0648 0.204 Uiso 1 1 calc R . .
H48B H 1.2548 0.3658 0.0876 0.204 Uiso 1 1 calc R . .
H48C H 1.2878 0.3900 0.0109 0.204 Uiso 1 1 calc R . .
C49 C 1.4462(13) 0.3926(5) 0.1489(10) 0.150(6) Uani 1 1 d . . .
H49A H 1.4935 0.4046 0.1935 0.224 Uiso 1 1 calc R . .
H49B H 1.4748 0.3939 0.0888 0.224 Uiso 1 1 calc R . .
H49C H 1.4441 0.3704 0.1680 0.224 Uiso 1 1 calc R . .
C50 C 1.336(2) 0.4415(3) 0.1123(12) 0.226(13) Uani 1 1 d . . .
H50A H 1.3823 0.4533 0.1579 0.338 Uiso 1 1 calc R . .
H50B H 1.2630 0.4509 0.1061 0.338 Uiso 1 1 calc R . .
H50C H 1.3674 0.4423 0.0533 0.338 Uiso 1 1 calc R . .
C51 C 1.1346(9) 0.4562(2) 0.4124(7) 0.081(3) Uani 1 1 d . . .
C52 C 1.0095(9) 0.4513(3) 0.4155(8) 0.099(4) Uani 1 1 d . . .
H52A H 0.9965 0.4321 0.4502 0.148 Uiso 1 1 calc R . .
H52B H 0.9752 0.4492 0.3531 0.148 Uiso 1 1 calc R . .
H52C H 0.9784 0.4695 0.4452 0.148 Uiso 1 1 calc R . .
C53 C 1.1890(10) 0.4611(3) 0.5124(8) 0.105(4) Uani 1 1 d . . .
H53A H 1.1759 0.4424 0.5493 0.158 Uiso 1 1 calc R . .
H53B H 1.1572 0.4797 0.5397 0.158 Uiso 1 1 calc R . .
H53C H 1.2675 0.4642 0.5105 0.158 Uiso 1 1 calc R . .
C54 C 1.1569(13) 0.4879(3) 0.3592(9) 0.122(5) Uani 1 1 d . . .
H54A H 1.1240 0.5057 0.3892 0.183 Uiso 1 1 calc R . .
H54B H 1.1248 0.4862 0.2960 0.183 Uiso 1 1 calc R . .
H54C H 1.2356 0.4912 0.3595 0.183 Uiso 1 1 calc R . .
Cl1 Cl 1.4629(2) 0.27217(6) 0.29188(18) 0.0774(7) Uani 1 1 d . . .
O5 O 1.5128(17) 0.2671(3) 0.3754(8) 0.239(8) Uani 1 1 d . . .
O6 O 1.5057(15) 0.2518(4) 0.2311(8) 0.237(8) Uani 1 1 d . . .
O7 O 1.4596(11) 0.3035(3) 0.2630(8) 0.165(5) Uani 1 1 d . . .
O8 O 1.3586(11) 0.2644(4) 0.2990(19) 0.315(12) Uani 1 1 d . . .
Cl2 Cl 0.03228(19) 0.19355(7) 0.53027(17) 0.0751(7) Uani 1 1 d . . .
O9 O -0.0736(8) 0.1923(3) 0.5593(7) 0.164(5) Uani 1 1 d . . .
O10 O 0.0375(9) 0.2198(2) 0.4675(6) 0.122(3) Uani 1 1 d . . .
O11 O 0.1146(8) 0.1967(2) 0.6055(5) 0.125(3) Uani 1 1 d . . .
O12 O 0.0540(6) 0.16543(19) 0.4780(6) 0.105(2) Uani 1 1 d . . .
C55 C 0.5015(14) 0.0743(6) 0.9390(16) 0.174(8) Uani 1 1 d . . .
H55A H 0.4613 0.0764 0.9943 0.209 Uiso 1 1 calc R . .
H55B H 0.4690 0.0888 0.8911 0.209 Uiso 1 1 calc R . .
C56 C 0.500(2) 0.0424(6) 0.907(3) 0.282(19) Uani 1 1 d . . .
H56A H 0.4510 0.0407 0.8506 0.339 Uiso 1 1 calc R . .
H56B H 0.4715 0.0285 0.9539 0.339 Uiso 1 1 calc R . .
C57 C 0.603(2) 0.0320(6) 0.8900(18) 0.202(9) Uani 1 1 d . . .
H57A H 0.6113 0.0323 0.8236 0.242 Uiso 1 1 calc R . .
H57B H 0.6157 0.0103 0.9133 0.242 Uiso 1 1 calc R . .
C58 C 0.6750(16) 0.0533(5) 0.9363(17) 0.206(11) Uani 1 1 d . . .
H58A H 0.7099 0.0433 0.9924 0.247 Uiso 1 1 calc R . .
H58B H 0.7328 0.0594 0.8968 0.247 Uiso 1 1 calc R . .
O13 O 0.6150(10) 0.0808(3) 0.9596(8) 0.148(4) Uani 1 1 d . . .
C59 C 1.105(2) 0.4244(18) 0.775(3) 0.71(8) Uani 1 1 d . . .
H59A H 1.1643 0.4088 0.7697 0.854 Uiso 1 1 calc R . .
H59B H 1.1272 0.4446 0.7477 0.854 Uiso 1 1 calc R . .
C60 C 1.091(3) 0.4285(12) 0.856(2) 0.36(3) Uani 1 1 d . . .
H60A H 1.1570 0.4362 0.8927 0.437 Uiso 1 1 calc R . .
H60B H 1.0600 0.4099 0.8847 0.437 Uiso 1 1 calc R . .
C61 C 1.012(3) 0.4533(6) 0.8316(17) 0.272(16) Uani 1 1 d . . .
H61A H 0.9656 0.4579 0.8820 0.326 Uiso 1 1 calc R . .
H61B H 1.0461 0.4730 0.8120 0.326 Uiso 1 1 calc R . .
C62 C 0.952(2) 0.4375(5) 0.757(2) 0.258(17) Uani 1 1 d . . .
H62A H 0.8833 0.4286 0.7761 0.309 Uiso 1 1 calc R . .
H62B H 0.9354 0.4521 0.7052 0.309 Uiso 1 1 calc R . .
O14 O 1.018(2) 0.4146(5) 0.7347(12) 0.283(11) Uani 1 1 d . . .
O15 O 0.2935(8) 0.1180(2) 0.1272(7) 0.143(4) Uani 1 1 d . . .
O16 O 0.7179(6) 0.3869(2) 0.6038(5) 0.100(2) Uani 1 1 d . . .
O17 O 0.4067(6) 0.21918(18) 0.0572(5) 0.096(2) Uani 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
O1 Zn1 N2 112.1(2) . . y
O1 Zn1 O2 99.8(3) . . y
N2 Zn1 O2 98.3(3) . . y
O1 Zn1 N1 114.6(2) . . y
N2 Zn1 N1 129.6(3) . . y
O2 Zn1 N1 91.8(3) . . y
O1 Zn1 N3 94.7(2) . . y
N2 Zn1 N3 79.4(3) . . y
O2 Zn1 N3 165.0(3) . . y
N1 Zn1 N3 78.8(3) . . y
C16 O1 Zn1 120.3(5) . . y
C1 N1 C5 118.4(8) . . y
C1 N1 Zn1 116.2(6) . . y
C5 N1 Zn1 125.3(6) . . y
C6 N2 C10 118.5(8) . . y
C6 N2 Zn1 116.9(5) . . y
C10 N2 Zn1 124.5(6) . . y
C17 N3 C18 112.1(7) . . y
C17 N3 C19 109.9(7) . . y
C18 N3 C19 113.1(7) . . y
C17 N3 Zn1 106.2(5) . . y
C18 N3 Zn1 110.4(5) . . y
C19 N3 Zn1 104.7(5) . . y
O3 Zn2 N5 126.6(3) . . y
O3 Zn2 N4 112.6(3) . . y
N5 Zn2 N4 117.8(3) . . y
O3 Zn2 O4 94.0(3) . . y
N5 Zn2 O4 97.6(3) . . y
N4 Zn2 O4 95.4(3) . . y
O3 Zn2 N6 92.5(2) . . y
N5 Zn2 N6 80.1(3) . . y
N4 Zn2 N6 80.2(3) . . y
O4 Zn2 N6 173.2(3) . . y
C43 O3 Zn2 118.5(5) . . y
C32 N4 C28 120.4(9) . . y
C32 N4 Zn2 124.1(8) . . y
C28 N4 Zn2 115.2(6) . . y
C37 N5 C33 117.3(8) . . y
C37 N5 Zn2 126.0(6) . . y
C33 N5 Zn2 116.2(7) . . y
C45 N6 C44 113.1(7) . . y
C45 N6 C46 112.7(7) . . y
C44 N6 C46 110.1(8) . . y
C45 N6 Zn2 107.0(6) . . y
C44 N6 Zn2 106.0(5) . . y
C46 N6 Zn2 107.5(5) . . y
N1 C1 C2 123.1(10) . . y
N1 C1 C17 115.7(8) . . y
C2 C1 C17 121.3(9) . . y
C1 C2 C3 118.4(10) . . y
C2 C3 C4 117.8(11) . . y
C5 C4 C3 119.9(12) . . y
N1 C5 C4 122.2(10) . . y
N2 C6 C7 122.3(8) . . y
N2 C6 C18 118.2(7) . . y
C7 C6 C18 119.4(8) . . y
C6 C7 C8 118.2(9) . . y
C9 C8 C7 119.1(10) . . y
C10 C9 C8 118.9(10) . . y
C9 C10 N2 122.8(9) . . y
C16 C11 C12 120.6(9) . . y
C16 C11 C19 120.5(8) . . y
C12 C11 C19 118.8(8) . . y
C13 C12 C11 122.1(9) . . y
C14 C13 C12 116.3(9) . . y
C14 C13 C20 121.7(10) . . y
C12 C13 C20 121.8(11) . . y
C13 C14 C15 126.0(9) . . y
C14 C15 C16 115.6(8) . . y
C14 C15 C24 123.1(8) . . y
C16 C15 C24 121.3(8) . . y
O1 C16 C11 120.0(8) . . y
O1 C16 C15 120.7(8) . . y
C11 C16 C15 119.2(8) . . y
N3 C17 C1 112.2(8) . . y
N3 C18 C6 112.6(7) . . y
N3 C19 C11 111.5(7) . . y
C23B C20 C21B 114(2) . . y
C23B C20 C23A 52(2) . . y
C21B C20 C23A 133.9(18) . . y
C23B C20 C13 107.9(18) . . y
C21B C20 C13 114.0(16) . . y
C23A C20 C13 112.1(13) . . y
C23B C20 C22A 143(2) . . y
C21B C20 C22A 52.5(16) . . y
C23A C20 C22A 109(3) . . y
C13 C20 C22A 109.1(15) . . y
C23B C20 C21A 66(2) . . y
C21B C20 C21A 52.7(17) . . y
C23A C20 C21A 112(2) . . y
C13 C20 C21A 111.2(14) . . y
C22A C20 C21A 103.9(19) . . y
C23B C20 C22B 108(2) . . y
C21B C20 C22B 102.3(19) . . y
C23A C20 C22B 57(2) . . y
C13 C20 C22B 111.1(13) . . y
C22A C20 C22B 54.5(15) . . y
C21A C20 C22B 137.1(16) . . y
C15 C24 C25 110.8(9) . . y
C15 C24 C27 113.4(9) . . y
C25 C24 C27 106.3(9) . . y
C15 C24 C26 110.1(8) . . y
C25 C24 C26 109.7(11) . . y
C27 C24 C26 106.4(9) . . y
N4 C28 C29 119.9(10) . . y
N4 C28 C44 117.8(9) . . y
C29 C28 C44 122.3(11) . . y
C28 C29 C30 120.7(13) . . y
C31 C30 C29 116.6(13) . . y
C30 C31 C32 119.9(13) . . y
N4 C32 C31 122.4(12) . . y
C34 C33 N5 121.3(10) . . y
C34 C33 C45 122.7(9) . . y
N5 C33 C45 115.8(8) . . y
C33 C34 C35 120.0(11) . . y
C34 C35 C36 117.8(11) . . y
C37 C36 C35 120.1(12) . . y
N5 C37 C36 123.4(10) . . y
C39 C38 C43 121.1(8) . . y
C39 C38 C46 119.4(8) . . y
C43 C38 C46 119.4(8) . . y
C40 C39 C38 122.3(8) . . y
C39 C40 C41 116.8(8) . . y
C39 C40 C47 120.5(9) . . y
C41 C40 C47 122.6(9) . . y
C42 C41 C40 123.2(9) . . y
C41 C42 C43 119.2(8) . . y
C41 C42 C51 121.5(9) . . y
C43 C42 C51 119.3(8) . . y
O3 C43 C38 120.1(8) . . y
O3 C43 C42 122.6(7) . . y
C38 C43 C42 117.2(8) . . y
N6 C44 C28 113.4(8) . . y
N6 C45 C33 112.4(7) . . y
C38 C46 N6 111.8(7) . . y
C50 C47 C40 112.6(10) . . y
C50 C47 C48 109.1(13) . . y
C40 C47 C48 109.9(9) . . y
C50 C47 C49 107.2(14) . . y
C40 C47 C49 109.7(10) . . y
C48 C47 C49 108.1(12) . . y
C52 C51 C53 109.4(10) . . y
C52 C51 C54 109.9(10) . . y
C53 C51 C54 105.8(9) . . y
C52 C51 C42 109.9(8) . . y
C53 C51 C42 110.8(8) . . y
C54 C51 C42 111.0(9) . . y
O8 Cl1 O5 104.9(14) . . y
O8 Cl1 O6 108.6(13) . . y
O5 Cl1 O6 108.7(9) . . y
O8 Cl1 O7 104.8(10) . . y
O5 Cl1 O7 115.6(9) . . y
O6 Cl1 O7 113.6(8) . . y
O9 Cl2 O11 112.4(6) . . y
O9 Cl2 O10 108.4(7) . . y
O11 Cl2 O10 110.5(6) . . y
O9 Cl2 O12 110.3(7) . . y
O11 Cl2 O12 109.3(5) . . y
O10 Cl2 O12 105.7(5) . . y
C56 C55 O13 103.3(16) . . y
C55 C56 C57 112(2) . . y
C56 C57 C58 105(2) . . y
O13 C58 C57 108.5(16) . . y
C55 O13 C58 108.1(14) . . y
C60 C59 O14 109(5) . . y
C59 C60 C61 91(3) . . y
C62 C61 C60 98(2) . . y
O14 C62 C61 104(2) . . y
C62 O14 C59 99(2) . . y
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
Zn1 O1 1.945(6) . y
Zn1 N2 2.061(7) . y
Zn1 O2 2.059(6) . y
Zn1 N1 2.099(7) . y
Zn1 N3 2.178(7) . y
O1 C16 1.348(9) . y
N1 C1 1.315(11) . y
N1 C5 1.346(11) . y
N2 C6 1.338(10) . y
N2 C10 1.338(10) . y
N3 C17 1.469(11) . y
N3 C18 1.470(11) . y
N3 C19 1.484(10) . y
Zn2 O3 1.924(6) . y
Zn2 N5 2.059(8) . y
Zn2 N4 2.073(8) . y
Zn2 O4 2.079(7) . y
Zn2 N6 2.219(7) . y
O3 C43 1.339(10) . y
N4 C32 1.315(11) . y
N4 C28 1.319(13) . y
N5 C37 1.339(12) . y
N5 C33 1.365(12) . y
N6 C45 1.462(11) . y
N6 C44 1.452(11) . y
N6 C46 1.506(11) . y
C1 C2 1.371(13) . y
C1 C17 1.512(13) . y
C2 C3 1.404(17) . y
C3 C4 1.367(16) . y
C4 C5 1.361(14) . y
C6 C7 1.390(12) . y
C6 C18 1.491(12) . y
C7 C8 1.391(14) . y
C8 C9 1.380(15) . y
C9 C10 1.371(14) . y
C11 C16 1.391(12) . y
C11 C12 1.398(12) . y
C11 C19 1.522(12) . y
C12 C13 1.368(14) . y
C13 C14 1.372(14) . y
C13 C20 1.521(14) . y
C14 C15 1.405(13) . y
C15 C16 1.432(11) . y
C15 C24 1.503(13) . y
C20 C23B 1.43(4) . y
C20 C21B 1.40(3) . y
C20 C23A 1.42(3) . y
C20 C22A 1.56(3) . y
C20 C21A 1.59(3) . y
C20 C22B 1.66(3) . y
C24 C25 1.537(14) . y
C24 C27 1.556(14) . y
C24 C26 1.543(14) . y
C28 C29 1.380(15) . y
C28 C44 1.506(13) . y
C29 C30 1.394(17) . y
C30 C31 1.372(18) . y
C31 C32 1.361(17) . y
C33 C34 1.351(14) . y
C33 C45 1.516(14) . y
C34 C35 1.381(16) . y
C35 C36 1.373(17) . y
C36 C37 1.323(15) . y
C38 C39 1.376(11) . y
C38 C43 1.405(11) . y
C38 C46 1.516(12) . y
C39 C40 1.363(12) . y
C40 C41 1.405(13) . y
C40 C47 1.533(13) . y
C41 C42 1.366(13) . y
C42 C43 1.422(12) . y
C42 C51 1.552(13) . y
C47 C50 1.513(17) . y
C47 C48 1.512(16) . y
C47 C49 1.540(18) . y
C51 C52 1.528(15) . y
C51 C53 1.542(14) . y
C51 C54 1.554(15) . y
Cl1 O8 1.314(13) . y
Cl1 O5 1.313(12) . y
Cl1 O6 1.349(10) . y
Cl1 O7 1.361(10) . y
Cl2 O9 1.380(9) . y
Cl2 O11 1.411(8) . y
Cl2 O10 1.419(8) . y
Cl2 O12 1.423(8) . y
C55 C56 1.40(3) . y
C55 O13 1.402(18) . y
C56 C57 1.35(3) . y
C57 C58 1.37(2) . y
C58 O13 1.405(18) . y
C59 C60 1.20(4) . y
C59 O14 1.23(3) . y
C60 C61 1.43(3) . y
C61 C62 1.40(3) . y
C62 O14 1.30(2) . y
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-15T14:40:08+02:00
;
 Removed multiple data items that had the 'Y' placeholder value.
;
