#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/03/4350383.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_4350383
loop_
_publ_author_name
'Ibrahim, Mohamed M.'
'Olmo, Cristina Pérez'
'Tekeste, Teame'
'Seebacher, Jan'
'He, Guosen'
'Maldonado Calvo, José A'
'Böhmerle, Karin'
'Steinfeld, Gunther'
'Brombacher, Horst'
'Vahrenkamp, Heinrich'
_publ_section_title
;
 Zn-OH2 and Zn-OH complexes with hydroborate-derived tripod ligands: a
 comprehensive study.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7493
_journal_page_last               7502
_journal_paper_doi               10.1021/ic060752f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C54 H51 B2 N18 O Zn1.50, O H2, C1.5 H2 Cl3.5'
_chemical_formula_sum            'C55.5 H53 B2 Cl3.5 N18 O2 Zn1.5'
_chemical_formula_weight         1247.91
_chemical_melting_point          176&#x00B0;C
_chemical_name_common
'Complex 5a (Perez), [(Tp4’Py,Me)2Zn][Tp4‘Py,MeZn-OH]2'
_chemical_name_systematic
; 
 Bis ( hydrotris ( 3-( 4‘-pyridyl )-5-methyl )pyrazolylborate )-zinc-bis 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                 92.157(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.566(3)
_cell_length_b                   16.961(3)
_cell_length_c                   33.994(5)
_cell_measurement_temperature    293(2)
_cell_volume                     11849(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            53568
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             5140
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.818
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                6693
_reflns_number_total             14618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060752fsi20060504_033957.cif
_cod_data_source_block           crism
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (163 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (104 times).

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C55.50 H53 B2 Cl3.50 N18 O2 Zn1.50'
_cod_database_code               4350383
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.5000 1.27356(4) 0.2500 0.03691(18) Uani 1 2 d S
Zn2 Zn -0.44146(2) 1.26234(3) 0.017472(14) 0.04281(16) Uani 1 1 d .
O1 O -0.36258(14) 1.24660(18) -0.00732(9) 0.0525(8) Uani 1 1 d .
H1A H -0.3397 1.2859 -0.0044 0.079 Uiso 1 1 calc R
O2 O -0.25102(17) 1.3420(2) -0.01515(12) 0.0848(11) Uani 1 1 d .
N2 N -0.52949(15) 1.36832(19) 0.20822(9) 0.0370(7) Uani 1 1 d .
N3 N -0.52149(15) 1.18839(19) 0.20301(9) 0.0380(7) Uani 1 1 d .
N4 N -0.64811(15) 1.26471(19) 0.23599(9) 0.0389(8) Uani 1 1 d .
N5 N -0.58871(15) 1.35262(19) 0.18961(10) 0.0418(8) Uani 1 1 d .
N6 N -0.58013(16) 1.2030(2) 0.18375(9) 0.0414(8) Uani 1 1 d .
N8 N -0.3448(3) 1.5779(3) 0.23093(18) 0.1045(19) Uani 1 1 d .
N9 N -0.3149(2) 1.0053(3) 0.20918(16) 0.0867(15) Uani 1 1 d .
N10 N -0.39444(15) 1.26439(19) 0.23180(9) 0.0368(7) Uani 1 1 d .
N16 N -0.41428(16) 1.2547(2) 0.07809(10) 0.0427(8) Uani 1 1 d .
N19 N -0.50044(16) 1.2988(2) -0.05600(10) 0.0493(9) Uani 1 1 d .
N20 N -0.51233(15) 1.1775(2) 0.01775(10) 0.0420(8) Uani 1 1 d .
N21 N -0.49656(15) 1.3610(2) 0.02420(9) 0.0421(8) Uani 1 1 d .
N22 N -0.56491(16) 1.2864(2) -0.04991(10) 0.0438(8) Uani 1 1 d .
N23 N -0.57526(16) 1.2041(2) 0.01167(10) 0.0426(8) Uani 1 1 d .
N24 N -0.56215(15) 1.3533(2) 0.01675(9) 0.0411(8) Uani 1 1 d .
N25 N -0.3134(2) 1.3547(3) -0.14640(15) 0.0814(15) Uani 1 1 d .
N26 N -0.3555(2) 0.9529(3) 0.06451(14) 0.0752(13) Uani 1 1 d .
N27 N -0.3004(2) 1.5078(3) 0.08718(17) 0.0860(15) Uani 1 1 d .
B1 B -0.6238(2) 1.2735(3) 0.19424(13) 0.0407(11) Uani 1 1 d .
H1 H -0.6618 1.2731 0.1760 0.049 Uiso 1 1 calc R
B2 B -0.5908(2) 1.2846(3) -0.00808(14) 0.0440(11) Uani 1 1 d .
H2 H -0.6382 1.2908 -0.0100 0.053 Uiso 1 1 calc R
Cl1 Cl -0.5000 1.2304(8) -0.2500 0.498(9) Uani 1 2 d S
Cl2 Cl -0.5347(15) 1.1154(14) -0.2213(7) 1.188(17) Uani 1 1 d .
Cl3 Cl -0.1808(11) 1.4220(11) 0.1692(4) 0.900(16) Uani 1 1 d .
Cl4 Cl -0.1622(7) 1.3873(9) 0.1065(3) 0.748(13) Uani 1 1 d .
C1 C -0.7682(2) 1.2579(4) 0.21907(16) 0.0819(18) Uani 1 1 d .
H1B H -0.8070 1.2512 0.2335 0.123 Uiso 1 1 calc R
H1C H -0.7648 1.2159 0.2004 0.123 Uiso 1 1 calc R
H1D H -0.7701 1.3075 0.2054 0.123 Uiso 1 1 calc R
C2 C -0.7100(2) 1.2568(3) 0.24699(14) 0.0539(12) Uani 1 1 d .
C10 C -0.6737(3) 1.4184(4) 0.1461(2) 0.099(2) Uani 1 1 d .
H10B H -0.6952 1.3685 0.1484 0.148 Uiso 1 1 calc R
H10C H -0.6671 1.4294 0.1188 0.148 Uiso 1 1 calc R
H10D H -0.7000 1.4591 0.1570 0.148 Uiso 1 1 calc R
C11 C -0.6089(2) 1.4155(3) 0.16813(14) 0.0557(12) Uani 1 1 d .
C12 C -0.5629(2) 1.4723(3) 0.17219(14) 0.0586(12) Uani 1 1 d .
H12A H -0.5638 1.5217 0.1603 0.070 Uiso 1 1 calc R
C13 C -0.5137(2) 1.4425(2) 0.19772(12) 0.0442(10) Uani 1 1 d .
C14 C -0.4549(2) 1.4863(3) 0.20980(13) 0.0480(10) Uani 1 1 d .
C15 C -0.3959(2) 1.4532(3) 0.22120(15) 0.0589(12) Uani 1 1 d .
H15A H -0.3912 1.3986 0.2220 0.071 Uiso 1 1 calc R
C16 C -0.3437(3) 1.5013(3) 0.23137(19) 0.0822(18) Uani 1 1 d .
H16A H -0.3048 1.4769 0.2391 0.099 Uiso 1 1 calc R
C17 C -0.4011(3) 1.6101(4) 0.2198(2) 0.113(3) Uani 1 1 d .
H17A H -0.4036 1.6648 0.2188 0.136 Uiso 1 1 calc R
C18 C -0.4563(3) 1.5672(3) 0.2095(2) 0.0876(19) Uani 1 1 d .
H18A H -0.4947 1.5934 0.2023 0.105 Uiso 1 1 calc R
C19 C -0.6533(3) 1.1477(4) 0.12982(18) 0.103(2) Uani 1 1 d .
H19B H -0.6810 1.1905 0.1370 0.154 Uiso 1 1 calc R
H19C H -0.6755 1.0986 0.1336 0.154 Uiso 1 1 calc R
H19D H -0.6427 1.1528 0.1027 0.154 Uiso 1 1 calc R
C20 C -0.5917(2) 1.1494(3) 0.15526(14) 0.0619(13) Uani 1 1 d .
C21 C -0.5398(2) 1.0995(3) 0.15537(15) 0.0670(15) Uani 1 1 d .
H21A H -0.5341 1.0569 0.1387 0.080 Uiso 1 1 calc R
C22 C -0.4969(2) 1.1249(2) 0.18532(12) 0.0430(10) Uani 1 1 d .
C23 C -0.4337(2) 1.0867(2) 0.19512(13) 0.0479(11) Uani 1 1 d .
C24 C -0.4055(2) 1.0793(3) 0.23219(14) 0.0588(12) Uani 1 1 d .
H24A H -0.4259 1.1005 0.2537 0.071 Uiso 1 1 calc R
C25 C -0.3470(3) 1.0403(3) 0.23745(17) 0.0735(16) Uani 1 1 d .
H25B H -0.3285 1.0384 0.2628 0.088 Uiso 1 1 calc R
C26 C -0.3427(3) 1.0125(4) 0.17366(19) 0.0884(19) Uani 1 1 d .
H26B H -0.3219 0.9891 0.1528 0.106 Uiso 1 1 calc R
C27 C -0.4003(2) 1.0522(3) 0.16508(16) 0.0682(14) Uani 1 1 d .
H27B H -0.4164 1.0557 0.1392 0.082 Uiso 1 1 calc R
C30 C -0.2913(2) 1.2497(3) 0.21284(14) 0.0597(13) Uani 1 1 d .
H30 H -0.2558 1.2426 0.1971 0.072 Uiso 1 1 calc R
C31 C -0.35656(19) 1.2552(2) 0.20027(12) 0.0421(10) Uani 1 1 d .
C32 C -0.3792(2) 1.2544(2) 0.15903(12) 0.0408(9) Uani 1 1 d .
C33 C -0.3374(2) 1.2271(3) 0.13062(12) 0.0501(11) Uani 1 1 d .
H33A H -0.2970 1.2065 0.1384 0.060 Uiso 1 1 calc R
C34 C -0.3554(2) 1.2304(3) 0.09136(12) 0.0491(11) Uani 1 1 d .
H34A H -0.3253 1.2150 0.0731 0.059 Uiso 1 1 calc R
C35 C -0.4550(2) 1.2798(2) 0.10558(12) 0.0431(10) Uani 1 1 d .
H35A H -0.4962 1.2970 0.0973 0.052 Uiso 1 1 calc R
C36 C -0.4392(2) 1.2814(3) 0.14514(12) 0.0457(10) Uani 1 1 d .
H36A H -0.4690 1.3006 0.1627 0.055 Uiso 1 1 calc R
C55 C -0.6700(2) 1.2633(4) -0.08876(16) 0.0755(16) Uani 1 1 d .
H55A H -0.6875 1.2617 -0.0630 0.113 Uiso 1 1 calc R
H55B H -0.6780 1.2139 -0.1019 0.113 Uiso 1 1 calc R
H55C H -0.6905 1.3051 -0.1037 0.113 Uiso 1 1 calc R
C56 C -0.5986(2) 1.2779(3) -0.08519(13) 0.0502(11) Uani 1 1 d .
C57 C -0.5542(2) 1.2856(3) -0.11389(14) 0.0560(12) Uani 1 1 d .
H57A H -0.5626 1.2827 -0.1409 0.067 Uiso 1 1 calc R
C58 C -0.4942(2) 1.2987(3) -0.09479(12) 0.0466(10) Uani 1 1 d .
C59 C -0.4318(2) 1.3164(3) -0.11221(12) 0.0477(10) Uani 1 1 d .
C60 C -0.4220(3) 1.3040(3) -0.15199(14) 0.0642(14) Uani 1 1 d .
H60A H -0.4548 1.2821 -0.1681 0.077 Uiso 1 1 calc R
C61 C -0.3633(3) 1.3244(4) -0.16721(16) 0.0784(18) Uani 1 1 d .
H61A H -0.3582 1.3164 -0.1940 0.094 Uiso 1 1 calc R
C62 C -0.3230(2) 1.3658(3) -0.10813(16) 0.0639(14) Uani 1 1 d .
H62A H -0.2890 1.3866 -0.0925 0.077 Uiso 1 1 calc R
C63 C -0.3799(2) 1.3483(3) -0.09073(14) 0.0547(12) Uani 1 1 d .
H63A H -0.3838 1.3579 -0.0640 0.066 Uiso 1 1 calc R
C64 C -0.6890(2) 1.1559(3) 0.01980(16) 0.0713(15) Uani 1 1 d .
H64A H -0.7004 1.2065 0.0089 0.107 Uiso 1 1 calc R
H64B H -0.7061 1.1512 0.0456 0.107 Uiso 1 1 calc R
H64C H -0.7072 1.1152 0.0031 0.107 Uiso 1 1 calc R
C65 C -0.6169(2) 1.1478(3) 0.02248(13) 0.0503(11) Uani 1 1 d .
C66 C -0.5813(2) 1.0841(3) 0.03654(14) 0.0539(12) Uani 1 1 d .
H66A H -0.5974 1.0372 0.0464 0.065 Uiso 1 1 calc R
C67 C -0.5164(2) 1.1045(2) 0.03289(12) 0.0449(10) Uani 1 1 d .
C68 C -0.4598(2) 1.0541(2) 0.04320(13) 0.0471(10) Uani 1 1 d .
C69 C -0.4693(3) 0.9842(3) 0.06347(15) 0.0618(13) Uani 1 1 d .
H69A H -0.5109 0.9695 0.0704 0.074 Uiso 1 1 calc R
C70 C -0.4164(3) 0.9366(3) 0.07330(17) 0.0770(16) Uani 1 1 d .
H70A H -0.4240 0.8902 0.0869 0.092 Uiso 1 1 calc R
C71 C -0.3474(3) 1.0189(3) 0.04505(17) 0.0708(15) Uani 1 1 d .
H71A H -0.3053 1.0320 0.0385 0.085 Uiso 1 1 calc R
C72 C -0.3969(2) 1.0707(3) 0.03342(14) 0.0552(12) Uani 1 1 d .
H72A H -0.3876 1.1159 0.0192 0.066 Uiso 1 1 calc R
C73 C -0.6658(2) 1.4225(3) 0.03123(17) 0.0751(16) Uani 1 1 d .
H73A H -0.6846 1.3792 0.0165 0.113 Uiso 1 1 calc R
H73B H -0.6771 1.4712 0.0183 0.113 Uiso 1 1 calc R
H73C H -0.6822 1.4226 0.0573 0.113 Uiso 1 1 calc R
C74 C -0.5930(2) 1.4137(3) 0.03365(14) 0.0537(11) Uani 1 1 d .
C75 C -0.5477(2) 1.4616(3) 0.05146(15) 0.0576(12) Uani 1 1 d .
H75A H -0.5554 1.5080 0.0651 0.069 Uiso 1 1 calc R
C76 C -0.4873(2) 1.4272(2) 0.04529(13) 0.0451(10) Uani 1 1 d .
C77 C -0.4237(2) 1.4542(3) 0.05918(13) 0.0498(11) Uani 1 1 d .
C78 C -0.4157(3) 1.5003(3) 0.09297(16) 0.0724(15) Uani 1 1 d .
H78A H -0.4517 1.5150 0.1070 0.087 Uiso 1 1 calc R
C79 C -0.3547(3) 1.5239(4) 0.1054(2) 0.092(2) Uani 1 1 d .
H79A H -0.3511 1.5536 0.1284 0.110 Uiso 1 1 calc R
C80 C -0.3077(3) 1.4646(3) 0.05522(19) 0.0782(16) Uani 1 1 d .
H80A H -0.2706 1.4522 0.0417 0.094 Uiso 1 1 calc R
C81 C -0.3669(2) 1.4361(3) 0.04020(15) 0.0628(13) Uani 1 1 d .
H81A H -0.3685 1.4052 0.0176 0.075 Uiso 1 1 calc R
C82 C -0.5000 1.1557(9) -0.2500 0.36(2) Uani 1 2 d S
C83 C -0.1162(14) 1.4046(7) 0.1382(6) 0.374(16) Uani 1 1 d .
H83A H -0.0898 1.4508 0.1336 0.449 Uiso 1 1 calc R
H83B H -0.0892 1.3600 0.1461 0.449 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
N3 Zn1 N3 97.30(17) 2_455 . y
N3 Zn1 N2 172.35(12) 2_455 . y
N3 Zn1 N2 88.16(12) . . y
N3 Zn1 N2 88.16(12) 2_455 2_455 y
N3 Zn1 N2 172.35(12) . 2_455 y
N2 Zn1 N2 86.93(17) . 2_455 y
N3 Zn1 N10 85.71(11) 2_455 2_455 y
N3 Zn1 N10 89.13(11) . 2_455 y
N2 Zn1 N10 89.03(11) . 2_455 y
N2 Zn1 N10 96.65(11) 2_455 2_455 y
N3 Zn1 N10 89.13(11) 2_455 . y
N3 Zn1 N10 85.71(11) . . y
N2 Zn1 N10 96.65(11) . . y
N2 Zn1 N10 89.03(11) 2_455 . y
N10 Zn1 N10 172.19(16) 2_455 . y
O1 Zn2 N21 131.39(13) . . y
O1 Zn2 N20 122.00(13) . . y
N21 Zn2 N20 100.22(13) . . y
O1 Zn2 N16 103.15(13) . . y
N21 Zn2 N16 93.92(13) . . y
N20 Zn2 N16 96.57(13) . . y
C13 N2 N5 106.1(3) . . y
C13 N2 Zn1 141.5(3) . . y
N5 N2 Zn1 111.7(2) . . y
C22 N3 N6 105.7(3) . . y
C22 N3 Zn1 142.0(3) . . y
N6 N3 Zn1 112.3(2) . . y
C2 N4 N10 111.0(3) . 2_455 y
C2 N4 B1 127.8(3) . . y
N10 N4 B1 121.2(3) 2_455 . y
C11 N5 N2 110.2(3) . . y
C11 N5 B1 127.6(4) . . y
N2 N5 B1 122.2(3) . . y
C20 N6 N3 110.5(3) . . y
C20 N6 B1 127.0(4) . . y
N3 N6 B1 122.5(3) . . y
C16 N8 C17 115.5(5) . . y
C26 N9 C25 114.2(5) . . y
C31 N10 N4 105.2(3) . 2_455 y
C31 N10 Zn1 143.2(3) . . y
N4 N10 Zn1 111.5(2) 2_455 . y
C34 N16 C35 116.1(4) . . y
C34 N16 Zn2 123.2(3) . . y
C35 N16 Zn2 120.5(3) . . y
C58 N19 N22 106.3(3) . . y
C67 N20 N23 106.7(3) . . y
C67 N20 Zn2 134.7(3) . . y
N23 N20 Zn2 115.7(2) . . y
C76 N21 N24 107.3(3) . . y
C76 N21 Zn2 132.7(3) . . y
N24 N21 Zn2 116.6(3) . . y
N19 N22 C56 110.2(3) . . y
N19 N22 B2 121.0(3) . . y
C56 N22 B2 128.8(4) . . y
C65 N23 N20 109.3(3) . . y
C65 N23 B2 128.4(4) . . y
N20 N23 B2 122.0(3) . . y
C74 N24 N21 109.0(3) . . y
C74 N24 B2 129.2(4) . . y
N21 N24 B2 121.8(3) . . y
C61 N25 C62 115.8(5) . . y
C71 N26 C70 115.4(5) . . y
C80 N27 C79 115.3(5) . . y
N4 B1 N5 110.6(3) . . y
N4 B1 N6 110.7(3) . . y
N5 B1 N6 111.9(3) . . y
N22 B2 N24 110.7(4) . . y
N22 B2 N23 110.2(3) . . y
N24 B2 N23 111.1(3) . . y
C82 Cl1 Cl2 32.2(7) . . y
C82 Cl1 Cl2 32.2(7) . 2_454 y
Cl2 Cl1 Cl2 64.4(14) . 2_454 y
C82 Cl2 Cl1 28.7(7) . . y
C83 Cl3 Cl4 39.6(8) . . y
C83 Cl4 Cl3 51.0(14) . . y
N4 C2 C30 107.5(4) . 2_455 y
N4 C2 C1 124.3(4) . . y
C30 C2 C1 128.2(4) 2_455 . y
N5 C11 C12 107.9(4) . . y
N5 C11 C10 123.0(4) . . y
C12 C11 C10 129.0(4) . . y
C11 C12 C13 107.0(4) . . y
N2 C13 C12 108.8(4) . . y
N2 C13 C14 127.1(4) . . y
C12 C13 C14 124.1(4) . . y
C18 C14 C15 115.3(5) . . y
C18 C14 C13 119.2(4) . . y
C15 C14 C13 125.5(4) . . y
C14 C15 C16 119.8(5) . . y
N8 C16 C15 125.1(6) . . y
N8 C17 C18 123.9(6) . . y
C14 C18 C17 120.4(5) . . y
N6 C20 C21 107.5(4) . . y
N6 C20 C19 123.3(4) . . y
C21 C20 C19 129.2(4) . . y
C20 C21 C22 106.6(4) . . y
N3 C22 C21 109.7(4) . . y
N3 C22 C23 126.4(4) . . y
C21 C22 C23 123.9(4) . . y
C24 C23 C27 115.8(4) . . y
C24 C23 C22 125.7(4) . . y
C27 C23 C22 118.4(4) . . y
C23 C24 C25 119.9(5) . . y
N9 C25 C24 125.2(5) . . y
N9 C26 C27 125.1(5) . . y
C23 C27 C26 119.7(5) . . y
C2 C30 C31 106.4(4) 2_455 . y
N10 C31 C30 109.8(4) . . y
N10 C31 C32 126.0(4) . . y
C30 C31 C32 124.1(4) . . y
C36 C32 C33 116.0(4) . . y
C36 C32 C31 124.9(4) . . y
C33 C32 C31 119.0(4) . . y
C34 C33 C32 120.6(4) . . y
N16 C34 C33 123.1(4) . . y
N16 C35 C36 123.8(4) . . y
C35 C36 C32 120.2(4) . . y
C57 C56 N22 106.5(4) . . y
C57 C56 C55 129.8(4) . . y
N22 C56 C55 123.6(4) . . y
C56 C57 C58 106.7(4) . . y
N19 C58 C57 110.3(4) . . y
N19 C58 C59 121.2(4) . . y
C57 C58 C59 128.3(4) . . y
C63 C59 C60 115.9(4) . . y
C63 C59 C58 122.6(4) . . y
C60 C59 C58 121.5(4) . . y
C61 C60 C59 119.3(5) . . y
N25 C61 C60 124.6(5) . . y
N25 C62 C63 123.4(5) . . y
C62 C63 C59 121.0(5) . . y
N23 C65 C66 108.4(4) . . y
N23 C65 C64 124.2(4) . . y
C66 C65 C64 127.4(4) . . y
C65 C66 C67 105.8(4) . . y
N20 C67 C66 109.7(4) . . y
N20 C67 C68 124.3(4) . . y
C66 C67 C68 125.9(4) . . y
C72 C68 C69 116.5(4) . . y
C72 C68 C67 124.3(4) . . y
C69 C68 C67 119.2(4) . . y
C70 C69 C68 119.5(5) . . y
N26 C70 C69 124.3(5) . . y
N26 C71 C72 125.2(5) . . y
C68 C72 C71 119.1(5) . . y
N24 C74 C75 108.6(4) . . y
N24 C74 C73 122.4(4) . . y
C75 C74 C73 129.0(4) . . y
C74 C75 C76 106.4(4) . . y
N21 C76 C75 108.8(4) . . y
N21 C76 C77 123.1(4) . . y
C75 C76 C77 128.1(4) . . y
C81 C77 C78 115.6(4) . . y
C81 C77 C76 123.0(4) . . y
C78 C77 C76 121.5(4) . . y
C79 C78 C77 119.7(6) . . y
N27 C79 C78 125.1(6) . . y
N27 C80 C81 124.7(6) . . y
C80 C81 C77 119.5(5) . . y
Cl1 C82 Cl2 119.1(13) . . y
Cl1 C82 Cl2 119.1(13) . 2_454 y
Cl2 C82 Cl2 122(3) . 2_454 y
Cl4 C83 Cl3 89(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 N3 2.187(3) 2_455 y
Zn1 N3 2.187(3) . y
Zn1 N2 2.214(3) . y
Zn1 N2 2.214(3) 2_455 y
Zn1 N10 2.285(3) 2_455 y
Zn1 N10 2.285(3) . y
Zn2 O1 1.875(3) . y
Zn2 N21 2.039(3) . y
Zn2 N20 2.048(3) . y
Zn2 N16 2.119(3) . y
N2 C13 1.351(5) . y
N2 N5 1.377(4) . y
N3 C22 1.342(5) . y
N3 N6 1.373(4) . y
N4 C2 1.348(5) . y
N4 N10 1.376(4) 2_455 y
N4 B1 1.529(5) . y
N5 C11 1.349(5) . y
N5 B1 1.536(6) . y
N6 C20 1.343(5) . y
N6 B1 1.544(6) . y
N8 C16 1.300(7) . y
N8 C17 1.323(8) . y
N9 C26 1.322(7) . y
N9 C25 1.326(7) . y
N10 C31 1.358(5) . y
N10 N4 1.376(4) 2_455 y
N16 C34 1.341(5) . y
N16 C35 1.347(5) . y
N19 C58 1.330(5) . y
N19 N22 1.366(4) . y
N20 C67 1.344(5) . y
N20 N23 1.379(4) . y
N21 C76 1.342(5) . y
N21 N24 1.370(4) . y
N22 C56 1.370(5) . y
N22 B2 1.537(6) . y
N23 C65 1.343(5) . y
N23 B2 1.549(6) . y
N24 C74 1.346(5) . y
N24 B2 1.542(6) . y
N25 C61 1.328(7) . y
N25 C62 1.336(6) . y
N26 C71 1.313(7) . y
N26 C70 1.327(7) . y
N27 C80 1.314(7) . y
N27 C79 1.326(7) . y
Cl1 C82 1.268(15) . y
Cl1 Cl2 2.31(2) . y
Cl1 Cl2 2.31(2) 2_454 y
Cl2 C82 1.406(18) . y
Cl3 C83 1.75(3) . y
Cl3 Cl4 2.255(19) . y
Cl4 C83 1.44(2) . y
C1 C2 1.499(6) . y
C2 C30 1.370(6) 2_455 y
C10 C11 1.503(6) . y
C11 C12 1.353(6) . y
C12 C13 1.403(6) . y
C13 C14 1.464(6) . y
C14 C18 1.374(6) . y
C14 C15 1.380(6) . y
C15 C16 1.382(7) . y
C17 C18 1.383(8) . y
C19 C20 1.508(6) . y
C20 C21 1.362(6) . y
C21 C22 1.390(6) . y
C22 C23 1.478(6) . y
C23 C24 1.373(6) . y
C23 C27 1.382(6) . y
C24 C25 1.380(6) . y
C26 C27 1.384(7) . y
C30 C2 1.370(6) 2_455 y
C30 C31 1.396(6) . y
C31 C32 1.460(6) . y
C32 C36 1.383(6) . y
C32 C33 1.395(5) . y
C33 C34 1.373(6) . y
C35 C36 1.371(6) . y
C55 C56 1.488(6) . y
C56 C57 1.368(6) . y
C57 C58 1.391(6) . y
C58 C59 1.466(6) . y
C59 C63 1.380(6) . y
C59 C60 1.391(6) . y
C60 C61 1.375(7) . y
C62 C63 1.365(6) . y
C64 C65 1.490(6) . y
C65 C66 1.380(6) . y
C66 C67 1.389(6) . y
C67 C68 1.477(6) . y
C68 C72 1.377(6) . y
C68 C69 1.389(6) . y
C69 C70 1.387(7) . y
C71 C72 1.390(6) . y
C73 C74 1.504(6) . y
C74 C75 1.361(6) . y
C75 C76 1.394(6) . y
C76 C77 1.449(6) . y
C77 C81 1.390(6) . y
C77 C78 1.394(6) . y
C78 C79 1.369(7) . y
C80 C81 1.389(7) . y
C82 Cl2 1.406(18) 2_454 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.
;
