#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/96/4319616.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_4319616
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            'C82 H106 Cl N9 O13 Zn3'
_chemical_formula_weight         1657.32
_chemical_melting_point          195
_chemical_name_common            Tris(Di(2-picolyl)(2-hydroxylato-3,5-di-tert-b
_chemical_name_systematic        Tris(Di(2-picolyl)(2-hydroxylato-3,5-di-tert-b
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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
_cell_angle_alpha                92.16(3)
_cell_angle_beta                 115.67(3)
_cell_angle_gamma                106.65(3)
_cell_formula_units_Z            2
_cell_length_a                   16.888(3)
_cell_length_b                   16.919(3)
_cell_length_c                   19.163(4)
_cell_measurement_temperature    180(2)
_cell_volume                     4644(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.1155
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29785
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    'Riding Model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         13386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.718
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2380
_reflns_number_gt                8021
_reflns_number_total             13386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001204j_1.cif
_cod_data_source_block           a27(k5)
_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 (225 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 (124
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_original_cell_volume        4644.3(16)
_cod_database_code               4319616
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
Zn1 Zn 0.31318(6) 0.09088(5) 0.42989(5) 0.0234(2) Uani 1 1 d . . .
N1 N 0.3235(4) -0.0095(4) 0.3688(4) 0.0291(16) Uani 1 1 d . . .
N2 N 0.2582(4) 0.1346(4) 0.4997(3) 0.0267(15) Uani 1 1 d . . .
N3 N 0.3227(4) 0.0029(4) 0.5098(4) 0.0270(15) Uani 1 1 d . . .
O1 O 0.4426(3) 0.1683(3) 0.4875(3) 0.0286(13) Uani 1 1 d . . .
O4 O 0.2255(3) 0.1212(3) 0.3336(3) 0.0241(12) Uani 1 1 d . . .
Zn2 Zn -0.00574(6) -0.06037(5) 0.28743(5) 0.0232(2) Uani 1 1 d . . .
N4 N 0.0031(4) -0.1117(4) 0.1883(4) 0.0254(15) Uani 1 1 d . . .
N5 N -0.0465(4) 0.0236(4) 0.3403(4) 0.0272(15) Uani 1 1 d . . .
N6 N -0.1375(4) -0.0647(4) 0.1911(4) 0.0245(15) Uani 1 1 d . . .
O2 O -0.0517(3) -0.1634(3) 0.3212(3) 0.0274(12) Uani 1 1 d . . .
O5 O 0.1309(3) 0.0055(3) 0.3456(3) 0.0225(12) Uani 1 1 d . . .
Zn3 Zn 0.11970(6) 0.18061(5) 0.21551(5) 0.0233(2) Uani 1 1 d . . .
N7 N 0.1386(4) 0.2706(4) 0.3094(4) 0.0262(15) Uani 1 1 d . . .
N8 N 0.1774(5) 0.1196(4) 0.1580(4) 0.0312(16) Uani 1 1 d . . .
N9 N 0.2388(4) 0.2820(4) 0.2274(4) 0.0273(15) Uani 1 1 d . . .
O3 O 0.0233(3) 0.2108(3) 0.1299(3) 0.0251(12) Uani 1 1 d . . .
O6 O 0.0720(3) 0.0785(3) 0.2529(3) 0.0241(12) Uani 1 1 d . . .
C1 C 0.3142(5) -0.0797(5) 0.3960(5) 0.0275(18) Uani 1 1 d . . .
C2 C 0.3134(5) -0.1523(5) 0.3583(5) 0.033(2) Uani 1 1 d . . .
H2A H 0.3068 -0.2014 0.3787 0.040 Uiso 1 1 calc R . .
C3 C 0.3225(6) -0.1501(5) 0.2907(5) 0.039(2) Uani 1 1 d . . .
H3A H 0.3218 -0.1979 0.2646 0.046 Uiso 1 1 calc R . .
C4 C 0.3327(6) -0.0770(6) 0.2619(5) 0.041(2) Uani 1 1 d . . .
H4A H 0.3397 -0.0743 0.2165 0.049 Uiso 1 1 calc R . .
C5 C 0.3322(5) -0.0079(6) 0.3012(5) 0.034(2) Uani 1 1 d . . .
H5A H 0.3379 0.0415 0.2812 0.041 Uiso 1 1 calc R . .
C6 C 0.2506(5) 0.0881(5) 0.5528(4) 0.031(2) Uani 1 1 d . . .
C7 C 0.2238(6) 0.1128(6) 0.6074(5) 0.036(2) Uani 1 1 d . . .
H7A H 0.2169 0.0790 0.6429 0.043 Uiso 1 1 calc R . .
C8 C 0.2081(6) 0.1878(7) 0.6074(5) 0.047(3) Uani 1 1 d . . .
H8A H 0.1929 0.2065 0.6447 0.057 Uiso 1 1 calc R . .
C9 C 0.2148(6) 0.2361(6) 0.5516(5) 0.042(2) Uani 1 1 d . . .
H9A H 0.2014 0.2859 0.5494 0.051 Uiso 1 1 calc R . .
C10 C 0.2416(5) 0.2082(5) 0.4998(5) 0.034(2) Uani 1 1 d . . .
H10A H 0.2486 0.2410 0.4636 0.040 Uiso 1 1 calc R . .
C11 C 0.4563(5) 0.1255(5) 0.6079(4) 0.0289(19) Uani 1 1 d . . .
C12 C 0.4746(5) 0.1436(5) 0.6852(5) 0.033(2) Uani 1 1 d . . .
H12A H 0.4649 0.1000 0.7119 0.039 Uiso 1 1 calc R . .
C13 C 0.5078(5) 0.2271(6) 0.7244(5) 0.037(2) Uani 1 1 d . . .
C14 C 0.5252(6) 0.2883(6) 0.6841(5) 0.039(2) Uani 1 1 d . . .
H14A H 0.5504 0.3437 0.7104 0.046 Uiso 1 1 calc R . .
C15 C 0.5078(5) 0.2740(5) 0.6054(5) 0.032(2) Uani 1 1 d . . .
C16 C 0.4684(5) 0.1889(5) 0.5650(4) 0.0279(19) Uani 1 1 d . . .
C17 C 0.2970(6) -0.0819(5) 0.4678(5) 0.034(2) Uani 1 1 d . . .
H17A H 0.2316 -0.1120 0.4511 0.041 Uiso 1 1 calc R . .
H17B H 0.3333 -0.1121 0.5032 0.041 Uiso 1 1 calc R . .
C18 C 0.2643(6) 0.0052(5) 0.5475(5) 0.0319(19) Uani 1 1 d . . .
H18A H 0.2930 -0.0067 0.6001 0.038 Uiso 1 1 calc R . .
H18B H 0.2040 -0.0383 0.5178 0.038 Uiso 1 1 calc R . .
C19 C 0.4243(5) 0.0362(5) 0.5687(5) 0.0304(19) Uani 1 1 d . . .
H19A H 0.4359 0.0015 0.6088 0.036 Uiso 1 1 calc R . .
H19B H 0.4609 0.0317 0.5423 0.036 Uiso 1 1 calc R . .
C20 C 0.5228(6) 0.2445(6) 0.8102(5) 0.047(3) Uani 1 1 d . . .
C21 C 0.5630(9) 0.3395(8) 0.8444(7) 0.089(4) Uani 1 1 d . . .
H21A H 0.5205 0.3664 0.8126 0.134 Uiso 1 1 calc R . .
H21B H 0.6220 0.3633 0.8446 0.134 Uiso 1 1 calc R . .
H21C H 0.5715 0.3480 0.8974 0.134 Uiso 1 1 calc R . .
C22 C 0.4304(7) 0.2073(8) 0.8111(6) 0.075(4) Uani 1 1 d . . .
H22A H 0.3873 0.2333 0.7787 0.112 Uiso 1 1 calc R . .
H22B H 0.4396 0.2171 0.8642 0.112 Uiso 1 1 calc R . .
H22C H 0.4058 0.1480 0.7911 0.112 Uiso 1 1 calc R . .
C23 C 0.5926(8) 0.2035(9) 0.8630(6) 0.080(4) Uani 1 1 d . . .
H23A H 0.6022 0.2143 0.9162 0.121 Uiso 1 1 calc R . .
H23B H 0.6509 0.2267 0.8619 0.121 Uiso 1 1 calc R . .
H23C H 0.5681 0.1440 0.8439 0.121 Uiso 1 1 calc R . .
C24 C 0.5326(6) 0.3472(5) 0.5646(5) 0.044(2) Uani 1 1 d . . .
C25 C 0.4461(7) 0.3459(6) 0.4881(6) 0.058(3) Uani 1 1 d . . .
H25A H 0.4215 0.2931 0.4531 0.088 Uiso 1 1 calc R . .
H25B H 0.4641 0.3906 0.4628 0.088 Uiso 1 1 calc R . .
H25C H 0.3994 0.3532 0.5009 0.088 Uiso 1 1 calc R . .
C26 C 0.6103(7) 0.3425(6) 0.5455(6) 0.052(3) Uani 1 1 d . . .
H26A H 0.5907 0.2892 0.5128 0.077 Uiso 1 1 calc R . .
H26B H 0.6654 0.3483 0.5936 0.077 Uiso 1 1 calc R . .
H26C H 0.6236 0.3868 0.5183 0.077 Uiso 1 1 calc R . .
C27 C 0.5689(7) 0.4344(5) 0.6171(6) 0.060(3) Uani 1 1 d . . .
H27A H 0.6236 0.4387 0.6650 0.089 Uiso 1 1 calc R . .
H27B H 0.5215 0.4408 0.6294 0.089 Uiso 1 1 calc R . .
H27C H 0.5842 0.4776 0.5895 0.089 Uiso 1 1 calc R . .
C28 C -0.0678(5) -0.1202(5) 0.1185(4) 0.0260(18) Uani 1 1 d . . .
C29 C -0.0748(6) -0.1599(5) 0.0502(5) 0.036(2) Uani 1 1 d . . .
H29A H -0.1268 -0.1674 0.0020 0.043 Uiso 1 1 calc R . .
C30 C -0.0040(6) -0.1880(5) 0.0542(5) 0.039(2) Uani 1 1 d . . .
H30A H -0.0061 -0.2121 0.0087 0.047 Uiso 1 1 calc R . .
C31 C 0.0698(6) -0.1794(5) 0.1274(5) 0.034(2) Uani 1 1 d . . .
H31A H 0.1173 -0.1997 0.1322 0.041 Uiso 1 1 calc R . .
C32 C 0.0722(6) -0.1404(5) 0.1932(5) 0.0297(19) Uani 1 1 d . . .
H32A H 0.1226 -0.1335 0.2423 0.036 Uiso 1 1 calc R . .
C33 C -0.1173(5) 0.0457(5) 0.2910(5) 0.0273(18) Uani 1 1 d . . .
C34 C -0.1520(6) 0.0992(5) 0.3163(5) 0.036(2) Uani 1 1 d . . .
H34A H -0.2018 0.1134 0.2804 0.043 Uiso 1 1 calc R . .
C35 C -0.1116(6) 0.1310(5) 0.3957(6) 0.041(2) Uani 1 1 d . . .
H35A H -0.1329 0.1678 0.4142 0.049 Uiso 1 1 calc R . .
C36 C -0.0378(6) 0.1070(5) 0.4478(5) 0.041(2) Uani 1 1 d . . .
H36A H -0.0102 0.1266 0.5018 0.050 Uiso 1 1 calc R . .
C37 C -0.0069(6) 0.0540(5) 0.4181(5) 0.033(2) Uani 1 1 d . . .
H37A H 0.0429 0.0388 0.4526 0.040 Uiso 1 1 calc R . .
C38 C -0.1877(5) -0.2189(5) 0.1964(5) 0.0287(19) Uani 1 1 d . . .
C39 C -0.2471(5) -0.2834(5) 0.1323(5) 0.032(2) Uani 1 1 d . . .
H39A H -0.2964 -0.2748 0.0901 0.039 Uiso 1 1 calc R . .
C40 C -0.2347(5) -0.3600(5) 0.1298(5) 0.036(2) Uani 1 1 d . . .
C41 C -0.1639(5) -0.3715(5) 0.1960(5) 0.035(2) Uani 1 1 d . . .
H41A H -0.1571 -0.4242 0.1962 0.043 Uiso 1 1 calc R . .
C42 C -0.1017(5) -0.3086(5) 0.2626(5) 0.032(2) Uani 1 1 d . . .
C43 C -0.1122(5) -0.2287(5) 0.2622(5) 0.0307(19) Uani 1 1 d . . .
C44 C -0.1361(5) -0.0781(5) 0.1155(4) 0.033(2) Uani 1 1 d . . .
H44A H -0.1203 -0.0242 0.0999 0.040 Uiso 1 1 calc R . .
H44B H -0.1981 -0.1122 0.0756 0.040 Uiso 1 1 calc R . .
C45 C -0.1554(6) 0.0136(5) 0.2041(5) 0.0315(19) Uani 1 1 d . . .
H45A H -0.2221 0.0033 0.1774 0.038 Uiso 1 1 calc R . .
H45B H -0.1264 0.0560 0.1817 0.038 Uiso 1 1 calc R . .
C46 C -0.2059(5) -0.1363(5) 0.1982(5) 0.0291(19) Uani 1 1 d . . .
H46A H -0.2672 -0.1438 0.1555 0.035 Uiso 1 1 calc R . .
H46B H -0.2071 -0.1225 0.2472 0.035 Uiso 1 1 calc R . .
C47 C -0.2981(6) -0.4312(6) 0.0545(6) 0.050(3) Uani 1 1 d . . .
C48A C -0.3727(15) -0.4070(13) -0.0151(11) 0.081(7) Uani 0.67 1 d P . .
H48A H -0.4277 -0.4173 -0.0084 0.121 Uiso 0.67 1 calc PR . .
H48B H -0.3881 -0.4403 -0.0638 0.121 Uiso 0.67 1 calc PR . .
H48C H -0.3483 -0.3486 -0.0160 0.121 Uiso 0.67 1 calc PR . .
C49A C -0.3441(13) -0.5110(9) 0.0773(10) 0.072(6) Uani 0.67 1 d P . .
H49A H -0.3453 -0.4963 0.1256 0.109 Uiso 0.67 1 calc PR . .
H49B H -0.3091 -0.5484 0.0842 0.109 Uiso 0.67 1 calc PR . .
H49C H -0.4067 -0.5382 0.0363 0.109 Uiso 0.67 1 calc PR . .
C50A C -0.2368(14) -0.4484(15) 0.0186(11) 0.081(7) Uani 0.67 1 d P . .
H50A H -0.2127 -0.4914 0.0413 0.122 Uiso 0.67 1 calc PR . .
H50B H -0.1859 -0.3979 0.0297 0.122 Uiso 0.67 1 calc PR . .
H50C H -0.2738 -0.4667 -0.0374 0.122 Uiso 0.67 1 calc PR . .
C48B C -0.399(2) -0.444(3) 0.039(3) 0.16(3) Uani 0.33 1 d P . .
H48D H -0.4078 -0.4655 0.0813 0.233 Uiso 0.33 1 calc PR . .
H48E H -0.4415 -0.4827 -0.0097 0.233 Uiso 0.33 1 calc PR . .
H48F H -0.4091 -0.3909 0.0352 0.233 Uiso 0.33 1 calc PR . .
C49B C -0.267(3) -0.502(3) 0.055(6) 0.36(8) Uani 0.33 1 d P . .
H49D H -0.2783 -0.5345 0.0918 0.537 Uiso 0.33 1 calc PR . .
H49E H -0.2013 -0.4821 0.0709 0.537 Uiso 0.33 1 calc PR . .
H49F H -0.3001 -0.5358 0.0034 0.537 Uiso 0.33 1 calc PR . .
C50B C -0.270(3) -0.389(3) -0.011(2) 0.088(14) Uani 0.33 1 d P . .
H50D H -0.2986 -0.3472 -0.0281 0.131 Uiso 0.33 1 calc PR . .
H50E H -0.2905 -0.4318 -0.0554 0.131 Uiso 0.33 1 calc PR . .
H50F H -0.2030 -0.3632 0.0124 0.131 Uiso 0.33 1 calc PR . .
C51 C -0.0251(6) -0.3273(5) 0.3343(5) 0.040(2) Uani 1 1 d . . .
C52 C -0.0381(7) -0.3103(6) 0.4070(6) 0.053(3) Uani 1 1 d . . .
H52A H -0.0985 -0.3461 0.3981 0.080 Uiso 1 1 calc R . .
H52B H -0.0334 -0.2526 0.4166 0.080 Uiso 1 1 calc R . .
H52C H 0.0093 -0.3215 0.4520 0.080 Uiso 1 1 calc R . .
C53 C -0.0288(7) -0.4185(5) 0.3247(6) 0.050(3) Uani 1 1 d . . .
H53A H -0.0884 -0.4549 0.3170 0.074 Uiso 1 1 calc R . .
H53B H 0.0197 -0.4263 0.3713 0.074 Uiso 1 1 calc R . .
H53C H -0.0201 -0.4317 0.2800 0.074 Uiso 1 1 calc R . .
C54 C 0.0713(6) -0.2711(6) 0.3471(6) 0.051(3) Uani 1 1 d . . .
H54A H 0.0782 -0.2826 0.3010 0.076 Uiso 1 1 calc R . .
H54B H 0.1190 -0.2825 0.3917 0.076 Uiso 1 1 calc R . .
H54C H 0.0768 -0.2132 0.3567 0.076 Uiso 1 1 calc R . .
C55 C 0.2014(6) 0.3449(5) 0.3234(4) 0.031(2) Uani 1 1 d . . .
C56 C 0.2053(7) 0.4147(6) 0.3649(6) 0.055(3) Uani 1 1 d . . .
H56A H 0.2500 0.4664 0.3738 0.067 Uiso 1 1 calc R . .
C57 C 0.1412(8) 0.4069(6) 0.3937(7) 0.064(3) Uani 1 1 d . . .
H57A H 0.1405 0.4538 0.4200 0.077 Uiso 1 1 calc R . .
C58 C 0.0791(7) 0.3289(7) 0.3826(6) 0.053(3) Uani 1 1 d . . .
H58A H 0.0385 0.3211 0.4044 0.064 Uiso 1 1 calc R . .
C59 C 0.0783(6) 0.2628(5) 0.3387(5) 0.035(2) Uani 1 1 d . . .
H59A H 0.0341 0.2104 0.3288 0.042 Uiso 1 1 calc R . .
C60 C 0.2659(6) 0.1628(5) 0.1742(5) 0.033(2) Uani 1 1 d . . .
C61 C 0.3135(7) 0.1307(6) 0.1436(6) 0.046(2) Uani 1 1 d . . .
H61A H 0.3741 0.1624 0.1549 0.055 Uiso 1 1 calc R . .
C62 C 0.2727(8) 0.0544(6) 0.0978(6) 0.053(3) Uani 1 1 d . . .
H62A H 0.3051 0.0319 0.0786 0.064 Uiso 1 1 calc R . .
C63 C 0.1798(8) 0.0088(6) 0.0793(6) 0.054(3) Uani 1 1 d . . .
H63A H 0.1493 -0.0436 0.0464 0.064 Uiso 1 1 calc R . .
C64 C 0.1353(7) 0.0428(5) 0.1106(5) 0.038(2) Uani 1 1 d . . .
H64A H 0.0744 0.0124 0.0991 0.046 Uiso 1 1 calc R . .
C65 C 0.1250(5) 0.3487(5) 0.1431(4) 0.0216(17) Uani 1 1 d . . .
C66 C 0.1409(5) 0.4337(5) 0.1467(4) 0.0290(19) Uani 1 1 d . . .
H66A H 0.1993 0.4687 0.1557 0.035 Uiso 1 1 calc R . .
C67 C 0.0729(5) 0.4691(5) 0.1373(4) 0.0286(19) Uani 1 1 d . . .
C68 C -0.0133(5) 0.4132(5) 0.1230(4) 0.0284(19) Uani 1 1 d . . .
H68A H -0.0600 0.4352 0.1167 0.034 Uiso 1 1 calc R . .
C69 C -0.0347(5) 0.3262(5) 0.1172(4) 0.0234(17) Uani 1 1 d . . .
C70 C 0.0374(5) 0.2929(5) 0.1305(4) 0.0233(17) Uani 1 1 d . . .
C71 C 0.2730(5) 0.3479(5) 0.2966(4) 0.033(2) Uani 1 1 d . . .
H71A H 0.2923 0.4025 0.2834 0.039 Uiso 1 1 calc R . .
H71B H 0.3273 0.3416 0.3396 0.039 Uiso 1 1 calc R . .
C72 C 0.3101(5) 0.2460(5) 0.2305(5) 0.036(2) Uani 1 1 d . . .
H72A H 0.3449 0.2380 0.2837 0.043 Uiso 1 1 calc R . .
H72B H 0.3536 0.2850 0.2170 0.043 Uiso 1 1 calc R . .
C73 C 0.2006(5) 0.3146(5) 0.1518(4) 0.0251(18) Uani 1 1 d . . .
H73A H 0.2510 0.3585 0.1501 0.030 Uiso 1 1 calc R . .
H73B H 0.1763 0.2694 0.1076 0.030 Uiso 1 1 calc R . .
C74 C 0.0957(6) 0.5645(5) 0.1456(5) 0.035(2) Uani 1 1 d . . .
C75 C 0.1405(8) 0.5973(6) 0.0942(6) 0.060(3) Uani 1 1 d . . .
H75A H 0.0978 0.5719 0.0400 0.090 Uiso 1 1 calc R . .
H75B H 0.1964 0.5836 0.1096 0.090 Uiso 1 1 calc R . .
H75C H 0.1556 0.6572 0.1003 0.090 Uiso 1 1 calc R . .
C76 C 0.0091(7) 0.5895(6) 0.1218(7) 0.059(3) Uani 1 1 d . . .
H76A H -0.0343 0.5647 0.0676 0.088 Uiso 1 1 calc R . .
H76B H 0.0264 0.6495 0.1281 0.088 Uiso 1 1 calc R . .
H76C H -0.0195 0.5701 0.1545 0.088 Uiso 1 1 calc R . .
C77 C 0.1643(7) 0.6055(6) 0.2320(6) 0.051(3) Uani 1 1 d . . .
H77A H 0.2198 0.5910 0.2476 0.076 Uiso 1 1 calc R . .
H77B H 0.1359 0.5857 0.2648 0.076 Uiso 1 1 calc R . .
H77C H 0.1801 0.6654 0.2377 0.076 Uiso 1 1 calc R . .
C78 C -0.1335(5) 0.2701(5) 0.0995(5) 0.0306(19) Uani 1 1 d . . .
C79 C -0.1290(6) 0.2302(6) 0.1703(5) 0.044(2) Uani 1 1 d . . .
H79A H -0.0862 0.1996 0.1831 0.065 Uiso 1 1 calc R . .
H79B H -0.1899 0.1925 0.1581 0.065 Uiso 1 1 calc R . .
H79C H -0.1082 0.2733 0.2146 0.065 Uiso 1 1 calc R . .
C80 C -0.1723(6) 0.1996(6) 0.0281(5) 0.044(2) Uani 1 1 d . . .
H80A H -0.1303 0.1684 0.0386 0.066 Uiso 1 1 calc R . .
H80B H -0.1786 0.2237 -0.0177 0.066 Uiso 1 1 calc R . .
H80C H -0.2322 0.1627 0.0191 0.066 Uiso 1 1 calc R . .
C81 C -0.2034(6) 0.3182(6) 0.0801(6) 0.044(2) Uani 1 1 d . . .
H81A H -0.1812 0.3624 0.1238 0.065 Uiso 1 1 calc R . .
H81B H -0.2631 0.2803 0.0704 0.065 Uiso 1 1 calc R . .
H81C H -0.2092 0.3419 0.0341 0.065 Uiso 1 1 calc R . .
C82 C 0.1433(5) 0.0681(5) 0.3113(4) 0.0231(18) Uani 1 1 d . . .
Cl1 Cl -0.4054(3) 0.1021(4) 0.2551(3) 0.1258(18) Uani 1 1 d . . .
O7 O -0.5000(10) 0.0754(16) 0.2135(16) 0.351(16) Uani 1 1 d . . .
O8 O -0.3815(8) 0.0287(8) 0.2449(8) 0.144(5) Uani 1 1 d . . .
O9 O -0.3612(15) 0.1602(10) 0.2251(11) 0.241(9) Uani 1 1 d . . .
O10 O -0.3689(17) 0.1309(11) 0.3383(10) 0.234(10) Uani 1 1 d . . .
O11 O 0.4795(5) 0.1932(5) 0.3616(4) 0.069(2) Uani 1 1 d . . .
O12 O -0.537(2) 0.2012(19) 0.0336(11) 0.369(18) Uani 1 1 d . . .
O13 O -0.558(3) 0.057(2) -0.005(2) 0.46(2) 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
O1 Zn1 O4 117.9(2) . . y
O1 Zn1 N1 103.7(2) . . y
O4 Zn1 N1 95.7(2) . . y
O1 Zn1 N2 98.4(2) . . y
O4 Zn1 N2 91.6(2) . . y
N1 Zn1 N2 150.0(3) . . y
O1 Zn1 N3 97.8(2) . . y
O4 Zn1 N3 144.1(2) . . y
N1 Zn1 N3 78.5(2) . . y
N2 Zn1 N3 78.5(2) . . y
C1 N1 C5 118.8(7) . . y
C1 N1 Zn1 116.1(5) . . y
C5 N1 Zn1 124.9(6) . . y
C6 N2 C10 119.3(7) . . y
C6 N2 Zn1 115.0(5) . . y
C10 N2 Zn1 125.3(5) . . y
C17 N3 C18 111.3(6) . . y
C17 N3 C19 111.2(6) . . y
C18 N3 C19 111.0(6) . . y
C17 N3 Zn1 110.3(5) . . y
C18 N3 Zn1 110.5(5) . . y
C19 N3 Zn1 102.2(4) . . y
C16 O1 Zn1 111.3(4) . . y
C82 O4 Zn1 107.3(4) . . y
O2 Zn2 O5 118.1(2) . . y
O2 Zn2 N5 100.4(2) . . y
O5 Zn2 N5 95.1(2) . . y
O2 Zn2 N4 100.1(2) . . y
O5 Zn2 N4 93.6(2) . . y
N5 Zn2 N4 150.6(2) . . y
O2 Zn2 N6 97.9(2) . . y
O5 Zn2 N6 144.0(2) . . y
N5 Zn2 N6 77.8(2) . . y
N4 Zn2 N6 78.7(2) . . y
C28 N4 C32 119.1(7) . . y
C28 N4 Zn2 116.1(5) . . y
C32 N4 Zn2 124.7(5) . . y
C33 N5 C37 119.0(7) . . y
C33 N5 Zn2 115.8(5) . . y
C37 N5 Zn2 125.2(6) . . y
C44 N6 C46 111.9(6) . . y
C44 N6 C45 112.0(6) . . y
C46 N6 C45 110.0(6) . . y
C44 N6 Zn2 110.1(5) . . y
C46 N6 Zn2 103.3(4) . . y
C45 N6 Zn2 109.1(4) . . y
C43 O2 Zn2 114.7(5) . . y
C82 O5 Zn2 105.9(4) . . y
O3 Zn3 O6 114.7(2) . . y
O3 Zn3 N9 97.8(2) . . y
O6 Zn3 N9 147.5(2) . . y
O3 Zn3 N8 104.5(2) . . y
O6 Zn3 N8 93.8(2) . . y
N9 Zn3 N8 77.6(2) . . y
O3 Zn3 N7 96.5(2) . . y
O6 Zn3 N7 96.5(2) . . y
N9 Zn3 N7 78.8(2) . . y
N8 Zn3 N7 150.2(3) . . y
C55 N7 C59 118.8(7) . . y
C55 N7 Zn3 114.7(5) . . y
C59 N7 Zn3 124.4(5) . . y
C60 N8 C64 118.2(7) . . y
C60 N8 Zn3 114.9(5) . . y
C64 N8 Zn3 126.9(6) . . y
C71 N9 C72 113.4(6) . . y
C71 N9 C73 111.0(6) . . y
C72 N9 C73 110.0(6) . . y
C71 N9 Zn3 111.0(5) . . y
C72 N9 Zn3 107.9(5) . . y
C73 N9 Zn3 103.0(4) . . y
C70 O3 Zn3 116.8(4) . . y
C82 O6 Zn3 107.7(4) . . y
N1 C1 C2 122.0(8) . . y
N1 C1 C17 117.8(7) . . y
C2 C1 C17 120.1(7) . . y
C3 C2 C1 118.9(8) . . y
C2 C3 C4 119.6(8) . . y
C5 C4 C3 118.9(8) . . y
N1 C5 C4 121.9(8) . . y
N2 C6 C7 121.6(8) . . y
N2 C6 C18 117.3(7) . . y
C7 C6 C18 120.9(8) . . y
C8 C7 C6 118.6(8) . . y
C7 C8 C9 120.0(9) . . y
C10 C9 C8 118.2(9) . . y
N2 C10 C9 122.2(8) . . y
C12 C11 C16 121.6(7) . . y
C12 C11 C19 119.7(7) . . y
C16 C11 C19 118.7(7) . . y
C11 C12 C13 120.9(8) . . y
C14 C13 C12 117.0(8) . . y
C14 C13 C20 123.8(8) . . y
C12 C13 C20 119.2(8) . . y
C13 C14 C15 124.6(8) . . y
C14 C15 C16 117.5(8) . . y
C14 C15 C24 121.4(7) . . y
C16 C15 C24 121.1(7) . . y
O1 C16 C11 119.7(7) . . y
O1 C16 C15 122.3(7) . . y
C11 C16 C15 118.0(7) . . y
N3 C17 C1 111.5(7) . . y
N3 C18 C6 112.4(7) . . y
C11 C19 N3 113.4(6) . . y
C22 C20 C21 109.1(9) . . y
C22 C20 C23 109.6(10) . . y
C21 C20 C23 108.0(9) . . y
C22 C20 C13 109.2(7) . . y
C21 C20 C13 111.7(9) . . y
C23 C20 C13 109.2(8) . . y
C26 C24 C15 109.9(7) . . y
C26 C24 C27 106.5(8) . . y
C15 C24 C27 112.7(8) . . y
C26 C24 C25 109.9(8) . . y
C15 C24 C25 111.3(7) . . y
C27 C24 C25 106.4(8) . . y
N4 C28 C29 121.7(7) . . y
N4 C28 C44 116.6(7) . . y
C29 C28 C44 121.4(7) . . y
C30 C29 C28 119.7(8) . . y
C29 C30 C31 118.3(8) . . y
C32 C31 C30 119.2(8) . . y
N4 C32 C31 121.9(7) . . y
N5 C33 C34 122.6(7) . . y
N5 C33 C45 116.7(7) . . y
C34 C33 C45 120.7(7) . . y
C35 C34 C33 118.9(8) . . y
C34 C35 C36 118.7(8) . . y
C37 C36 C35 119.0(8) . . y
N5 C37 C36 121.9(8) . . y
C39 C38 C43 121.7(7) . . y
C39 C38 C46 119.6(7) . . y
C43 C38 C46 118.6(7) . . y
C40 C39 C38 121.3(8) . . y
C39 C40 C41 117.2(8) . . y
C39 C40 C47 121.1(8) . . y
C41 C40 C47 121.7(8) . . y
C40 C41 C42 123.9(8) . . y
C41 C42 C43 118.0(8) . . y
C41 C42 C51 120.4(7) . . y
C43 C42 C51 121.6(7) . . y
O2 C43 C42 121.7(7) . . y
O2 C43 C38 120.6(7) . . y
C42 C43 C38 117.7(7) . . y
N6 C44 C28 113.3(6) . . y
N6 C45 C33 111.1(6) . . y
N6 C46 C38 115.2(6) . . y
C49B C47 C49A 61(4) . . y
C49B C47 C48A 129(3) . . y
C49A C47 C48A 110.6(13) . . y
C49B C47 C50A 51(5) . . y
C49A C47 C50A 110.5(14) . . y
C48A C47 C50A 102.4(14) . . y
C49B C47 C40 115(2) . . y
C49A C47 C40 109.5(10) . . y
C48A C47 C40 114.9(10) . . y
C50A C47 C40 108.7(9) . . y
C49B C47 C48B 121(4) . . y
C49A C47 C48B 65(3) . . y
C48A C47 C48B 53(3) . . y
C50A C47 C48B 144.8(19) . . y
C40 C47 C48B 105.1(14) . . y
C49B C47 C50B 98(5) . . y
C49A C47 C50B 147.5(16) . . y
C48A C47 C50B 61.8(18) . . y
C50A C47 C50B 48.5(16) . . y
C40 C47 C50B 101.6(14) . . y
C48B C47 C50B 115(3) . . y
C52 C51 C53 106.7(8) . . y
C52 C51 C54 110.6(8) . . y
C53 C51 C54 107.9(8) . . y
C52 C51 C42 108.8(7) . . y
C53 C51 C42 113.5(7) . . y
C54 C51 C42 109.3(7) . . y
N7 C55 C56 122.3(8) . . y
N7 C55 C71 116.4(7) . . y
C56 C55 C71 121.2(8) . . y
C55 C56 C57 118.9(9) . . y
C58 C57 C56 118.8(9) . . y
C59 C58 C57 118.5(9) . . y
N7 C59 C58 122.6(8) . . y
N8 C60 C61 121.6(8) . . y
N8 C60 C72 115.4(7) . . y
C61 C60 C72 122.9(8) . . y
C62 C61 C60 120.3(9) . . y
C61 C62 C63 118.9(9) . . y
C64 C63 C62 118.9(9) . . y
N8 C64 C63 122.0(9) . . y
C66 C65 C70 120.8(7) . . y
C66 C65 C73 119.8(7) . . y
C70 C65 C73 119.4(6) . . y
C65 C66 C67 122.6(7) . . y
C68 C67 C66 115.8(7) . . y
C68 C67 C74 123.8(7) . . y
C66 C67 C74 120.4(7) . . y
C67 C68 C69 124.6(7) . . y
C68 C69 C70 117.9(7) . . y
C68 C69 C78 120.1(7) . . y
C70 C69 C78 122.0(7) . . y
O3 C70 C69 121.3(7) . . y
O3 C70 C65 120.7(7) . . y
C69 C70 C65 118.1(7) . . y
N9 C71 C55 113.1(6) . . y
N9 C72 C60 111.3(6) . . y
C65 C73 N9 112.9(6) . . y
C75 C74 C76 108.4(8) . . y
C75 C74 C77 109.1(8) . . y
C76 C74 C77 108.5(8) . . y
C75 C74 C67 109.8(7) . . y
C76 C74 C67 112.1(7) . . y
C77 C74 C67 108.8(7) . . y
C79 C78 C80 108.5(7) . . y
C79 C78 C81 108.2(7) . . y
C80 C78 C81 107.6(7) . . y
C79 C78 C69 109.5(6) . . y
C80 C78 C69 109.5(7) . . y
C81 C78 C69 113.4(7) . . y
O5 C82 O4 120.9(6) . . y
O5 C82 O6 119.9(6) . . y
O4 C82 O6 119.2(7) . . y
O7 Cl1 O9 114.1(14) . . y
O7 Cl1 O8 104.2(13) . . y
O9 Cl1 O8 105.0(11) . . y
O7 Cl1 O10 114.6(15) . . y
O9 Cl1 O10 109.9(12) . . y
O8 Cl1 O10 108.3(9) . . 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 1.967(5) . y
Zn1 O4 2.000(5) . y
Zn1 N1 2.118(7) . y
Zn1 N2 2.144(6) . y
Zn1 N3 2.163(6) . y
N1 C1 1.311(10) . y
N1 C5 1.365(10) . y
N2 C6 1.336(10) . y
N2 C10 1.352(10) . y
N3 C17 1.466(10) . y
N3 C18 1.461(10) . y
N3 C19 1.502(9) . y
O1 C16 1.354(9) . y
O4 C82 1.288(9) . y
Zn2 O2 1.951(5) . y
Zn2 O5 2.003(5) . y
Zn2 N5 2.138(6) . y
Zn2 N4 2.140(6) . y
Zn2 N6 2.169(6) . y
N4 C28 1.320(9) . y
N4 C32 1.357(10) . y
N5 C33 1.329(10) . y
N5 C37 1.347(10) . y
N6 C44 1.470(10) . y
N6 C46 1.471(9) . y
N6 C45 1.476(10) . y
O2 C43 1.341(9) . y
O5 C82 1.281(9) . y
Zn3 O3 1.957(5) . y
Zn3 O6 1.985(5) . y
Zn3 N9 2.153(6) . y
Zn3 N8 2.157(7) . y
Zn3 N7 2.162(6) . y
N7 C55 1.320(10) . y
N7 C59 1.339(10) . y
N8 C60 1.349(10) . y
N8 C64 1.357(10) . y
N9 C71 1.480(10) . y
N9 C72 1.478(10) . y
N9 C73 1.508(9) . y
O3 C70 1.338(9) . y
O6 C82 1.305(8) . y
C1 C2 1.396(11) . y
C1 C17 1.523(11) . y
C2 C3 1.369(12) . y
C3 C4 1.371(12) . y
C4 C5 1.370(12) . y
C6 C7 1.400(11) . y
C6 C18 1.492(11) . y
C7 C8 1.368(13) . y
C8 C9 1.395(13) . y
C9 C10 1.375(12) . y
C11 C12 1.379(11) . y
C11 C16 1.397(11) . y
C11 C19 1.495(11) . y
C12 C13 1.405(12) . y
C13 C14 1.356(12) . y
C13 C20 1.554(12) . y
C14 C15 1.401(12) . y
C15 C16 1.426(11) . y
C15 C24 1.545(12) . y
C20 C22 1.514(13) . y
C20 C21 1.545(14) . y
C20 C23 1.544(14) . y
C24 C26 1.528(14) . y
C24 C27 1.548(12) . y
C24 C25 1.551(12) . y
C28 C29 1.390(11) . y
C28 C44 1.503(11) . y
C29 C30 1.382(12) . y
C30 C31 1.382(12) . y
C31 C32 1.381(11) . y
C33 C34 1.384(11) . y
C33 C45 1.511(11) . y
C34 C35 1.377(12) . y
C35 C36 1.399(13) . y
C36 C37 1.375(12) . y
C38 C39 1.383(11) . y
C38 C43 1.409(11) . y
C38 C46 1.517(11) . y
C39 C40 1.373(12) . y
C40 C41 1.384(12) . y
C40 C47 1.572(12) . y
C41 C42 1.401(11) . y
C42 C43 1.413(11) . y
C42 C51 1.546(12) . y
C47 C49B 1.44(4) . y
C47 C49A 1.535(19) . y
C47 C48A 1.55(2) . y
C47 C50A 1.55(2) . y
C47 C48B 1.54(4) . y
C47 C50B 1.65(4) . y
C51 C52 1.532(13) . y
C51 C53 1.527(12) . y
C51 C54 1.537(12) . y
C55 C56 1.367(12) . y
C55 C71 1.495(11) . y
C56 C57 1.390(14) . y
C57 C58 1.371(14) . y
C58 C59 1.366(12) . y
C60 C61 1.385(12) . y
C60 C72 1.513(12) . y
C61 C62 1.339(14) . y
C62 C63 1.409(14) . y
C63 C64 1.366(13) . y
C65 C66 1.378(10) . y
C65 C70 1.419(10) . y
C65 C73 1.497(10) . y
C66 C67 1.390(11) . y
C67 C68 1.390(11) . y
C67 C74 1.532(11) . y
C68 C69 1.399(11) . y
C69 C70 1.414(10) . y
C69 C78 1.543(11) . y
C74 C75 1.517(13) . y
C74 C76 1.523(12) . y
C74 C77 1.534(12) . y
C78 C79 1.522(12) . y
C78 C80 1.541(11) . y
C78 C81 1.545(11) . y
Cl1 O7 1.359(15) . y
Cl1 O9 1.360(14) . y
Cl1 O8 1.444(13) . y
Cl1 O10 1.442(16) . 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
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 Removed multiple data items that had the 'Y' placeholder value.
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