#------------------------------------------------------------------------------
#$Date: 2024-11-15 14:46:36 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/15/4311570.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_4311570
loop_
_publ_author_name
'Horst Brombacher'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Pyrazolylborate-Zinc Alkoxide Complexes. 3. Acid-Base Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6054
_journal_page_last               6060
_journal_paper_doi               10.1021/ic049177a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C86 H103 B2 N15 O2 Zn2'
_chemical_formula_weight         1531.19
_chemical_melting_point          258
_chemical_name_common            Tp(Cum,Me)Zn-β-lactamat
_chemical_name_systematic
; 
 Hydrotris(3-cumyl-5-methylpyrazol-1-yl)borato-zink-N-β-propiolactamat 
;
_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                 107.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.014(2)
_cell_length_b                   12.2602(11)
_cell_length_c                   28.007(3)
_cell_measurement_temperature    210(2)
_cell_volume                     8174.0(13)
_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      210(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            72390
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         19788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                11670
_reflns_number_total             19788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049177asi20040706_093708_3.cif
_cod_data_source_block           brombnm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (191
time).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (122 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8173.8(13)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               4311570
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 0.331153(14) 0.52256(3) 0.429092(13) 0.03575(10) Uani 1 1 d . . .
Zn2 Zn 0.171105(15) 0.53367(3) 0.054524(13) 0.03543(10) Uani 1 1 d . . .
N1 N 0.35146(10) 0.3613(2) 0.44558(9) 0.0371(6) Uani 1 1 d . . .
N2 N 0.39831(10) 0.5724(2) 0.48864(9) 0.0347(5) Uani 1 1 d . . .
N3 N 0.27787(10) 0.53222(19) 0.47181(9) 0.0347(5) Uani 1 1 d . . .
N4 N 0.34858(10) 0.3356(2) 0.49270(9) 0.0373(6) Uani 1 1 d . . .
N5 N 0.40580(10) 0.5024(2) 0.52890(9) 0.0370(6) Uani 1 1 d . . .
N6 N 0.30312(10) 0.4969(2) 0.52024(9) 0.0356(6) Uani 1 1 d . . .
N7 N 0.31159(12) 0.5639(2) 0.36057(10) 0.0455(6) Uani 1 1 d . . .
N8 N 0.23191(10) 0.5554(2) 0.02071(9) 0.0368(6) Uani 1 1 d . . .
N9 N 0.10692(10) 0.56893(19) -0.01015(9) 0.0354(5) Uani 1 1 d . . .
N10 N 0.16681(11) 0.3699(2) 0.03901(9) 0.0397(6) Uani 1 1 d . . .
N11 N 0.21315(11) 0.5224(2) -0.02849(9) 0.0393(6) Uani 1 1 d . . .
N12 N 0.10774(11) 0.4995(2) -0.04883(9) 0.0375(6) Uani 1 1 d . . .
N13 N 0.17265(11) 0.3486(2) -0.00747(9) 0.0397(6) Uani 1 1 d . . .
N14 N 0.16533(11) 0.5951(2) 0.11460(10) 0.0433(6) Uani 1 1 d . . .
N15 N 0.2649(3) 0.9077(6) 0.2803(2) 0.154(3) Uani 1 1 d . . .
O1 O 0.24489(12) 0.4325(2) 0.31922(10) 0.0715(8) Uani 1 1 d . . .
O2 O 0.20455(12) 0.7710(2) 0.12221(11) 0.0719(8) Uani 1 1 d . . .
B1 B 0.35696(15) 0.4278(3) 0.53213(13) 0.0374(8) Uani 1 1 d . . .
H1 H 0.3657 0.3962 0.5662 0.045 Uiso 1 1 calc R . .
B2 B 0.16373(16) 0.4414(3) -0.04633(14) 0.0417(8) Uani 1 1 d . . .
H2 H 0.1618 0.4114 -0.0796 0.050 Uiso 1 1 calc R . .
C1 C 0.34135(12) 0.2273(3) 0.49607(11) 0.0381(7) Uani 1 1 d . . .
C2 C 0.34107(13) 0.1817(3) 0.45150(12) 0.0425(7) Uani 1 1 d . . .
H2A H 0.3372 0.1072 0.4432 0.051 Uiso 1 1 calc R . .
C3 C 0.34760(12) 0.2667(2) 0.42060(11) 0.0383(7) Uani 1 1 d . . .
C4 C 0.33433(14) 0.1757(3) 0.54221(12) 0.0483(8) Uani 1 1 d . . .
H4A H 0.3369 0.2313 0.5674 0.072 Uiso 1 1 calc R . .
H4B H 0.3637 0.1219 0.5551 0.072 Uiso 1 1 calc R . .
H4C H 0.2979 0.1404 0.5340 0.072 Uiso 1 1 calc R . .
C5 C 0.35284(13) 0.2625(3) 0.36960(12) 0.0419(7) Uani 1 1 d . . .
C6 C 0.33006(17) 0.1770(3) 0.33749(14) 0.0610(10) Uani 1 1 d . . .
H6A H 0.3107 0.1210 0.3481 0.073 Uiso 1 1 calc R . .
C7 C 0.3357(2) 0.1736(4) 0.28993(15) 0.0807(14) Uani 1 1 d . . .
H7A H 0.3204 0.1143 0.2689 0.097 Uiso 1 1 calc R . .
C8 C 0.3629(2) 0.2538(4) 0.27264(15) 0.0739(13) Uani 1 1 d . . .
C9 C 0.38723(17) 0.3382(3) 0.30511(14) 0.0621(10) Uani 1 1 d . . .
H9A H 0.4074 0.3928 0.2945 0.074 Uiso 1 1 calc R . .
C10 C 0.38205(14) 0.3427(3) 0.35297(12) 0.0474(8) Uani 1 1 d . . .
H10A H 0.3985 0.4008 0.3744 0.057 Uiso 1 1 calc R . .
C11 C 0.3670(3) 0.2493(5) 0.2192(2) 0.123(2) Uani 1 1 d . . .
H11A H 0.3320 0.2097 0.2015 0.148 Uiso 1 1 calc R . .
C12 C 0.3576(3) 0.3526(6) 0.19277(19) 0.127(2) Uani 1 1 d . . .
H12A H 0.3595 0.3422 0.1590 0.191 Uiso 1 1 calc R . .
H12B H 0.3861 0.4044 0.2104 0.191 Uiso 1 1 calc R . .
H12C H 0.3208 0.3803 0.1912 0.191 Uiso 1 1 calc R . .
C13 C 0.4078(3) 0.1756(7) 0.2138(2) 0.168(3) Uani 1 1 d . . .
H13A H 0.4077 0.1749 0.1791 0.252 Uiso 1 1 calc R . .
H13B H 0.3994 0.1031 0.2234 0.252 Uiso 1 1 calc R . .
H13C H 0.4445 0.1980 0.2352 0.252 Uiso 1 1 calc R . .
C14 C 0.45649(13) 0.5204(3) 0.56242(11) 0.0411(7) Uani 1 1 d . . .
C15 C 0.48228(13) 0.6025(3) 0.54414(12) 0.0452(8) Uani 1 1 d . . .
H15A H 0.5181 0.6321 0.5596 0.054 Uiso 1 1 calc R . .
C16 C 0.44478(12) 0.6330(2) 0.49818(11) 0.0356(6) Uani 1 1 d . . .
C17 C 0.47772(15) 0.4583(3) 0.61092(13) 0.0552(9) Uani 1 1 d . . .
H17A H 0.4496 0.4058 0.6132 0.083 Uiso 1 1 calc R . .
H17B H 0.4852 0.5087 0.6389 0.083 Uiso 1 1 calc R . .
H17C H 0.5121 0.4203 0.6119 0.083 Uiso 1 1 calc R . .
C18 C 0.45140(12) 0.7227(2) 0.46526(11) 0.0371(7) Uani 1 1 d . . .
C19 C 0.50421(14) 0.7671(3) 0.47199(13) 0.0472(8) Uani 1 1 d . . .
H19A H 0.5356 0.7371 0.4962 0.057 Uiso 1 1 calc R . .
C20 C 0.51130(14) 0.8553(3) 0.44355(14) 0.0520(9) Uani 1 1 d . . .
H20A H 0.5474 0.8846 0.4493 0.062 Uiso 1 1 calc R . .
C21 C 0.46664(14) 0.9012(3) 0.40698(12) 0.0450(8) Uani 1 1 d . . .
C22 C 0.41424(14) 0.8561(3) 0.39993(13) 0.0478(8) Uani 1 1 d . . .
H22A H 0.3830 0.8849 0.3751 0.057 Uiso 1 1 calc R . .
C23 C 0.40679(13) 0.7687(3) 0.42900(12) 0.0433(7) Uani 1 1 d . . .
H23A H 0.3705 0.7405 0.4238 0.052 Uiso 1 1 calc R . .
C24 C 0.47462(17) 0.9995(3) 0.37637(15) 0.0568(10) Uani 1 1 d . . .
H24A H 0.4389 1.0112 0.3492 0.068 Uiso 1 1 calc R . .
C25 C 0.4864(2) 1.1002(3) 0.40826(18) 0.0808(13) Uani 1 1 d . . .
H25A H 0.4565 1.1112 0.4231 0.121 Uiso 1 1 calc R . .
H25B H 0.4884 1.1628 0.3877 0.121 Uiso 1 1 calc R . .
H25C H 0.5218 1.0919 0.4347 0.121 Uiso 1 1 calc R . .
C26 C 0.5207(2) 0.9806(4) 0.35205(18) 0.0800(14) Uani 1 1 d . . .
H26A H 0.5242 1.0445 0.3328 0.120 Uiso 1 1 calc R . .
H26B H 0.5112 0.9178 0.3300 0.120 Uiso 1 1 calc R . .
H26C H 0.5561 0.9674 0.3779 0.120 Uiso 1 1 calc R . .
C27 C 0.27496(14) 0.5364(2) 0.55067(12) 0.0401(7) Uani 1 1 d . . .
C28 C 0.23028(13) 0.5959(3) 0.52163(11) 0.0406(7) Uani 1 1 d . . .
H28A H 0.2032 0.6324 0.5327 0.049 Uiso 1 1 calc R . .
C29 C 0.23279(12) 0.5916(2) 0.47239(11) 0.0350(6) Uani 1 1 d . . .
C30 C 0.29159(16) 0.5133(3) 0.60562(12) 0.0544(9) Uani 1 1 d . . .
H30A H 0.3253 0.4688 0.6151 0.082 Uiso 1 1 calc R . .
H30B H 0.2614 0.4747 0.6134 0.082 Uiso 1 1 calc R . .
H30C H 0.2989 0.5815 0.6241 0.082 Uiso 1 1 calc R . .
C31 C 0.19264(12) 0.6349(2) 0.42673(11) 0.0354(7) Uani 1 1 d . . .
C32 C 0.18479(14) 0.5861(3) 0.38057(12) 0.0443(8) Uani 1 1 d . . .
H32A H 0.2065 0.5251 0.3780 0.053 Uiso 1 1 calc R . .
C33 C 0.14496(14) 0.6264(3) 0.33796(13) 0.0504(8) Uani 1 1 d . . .
H33A H 0.1408 0.5933 0.3068 0.061 Uiso 1 1 calc R . .
C34 C 0.11128(15) 0.7147(3) 0.34062(13) 0.0474(8) Uani 1 1 d . . .
C35 C 0.11889(15) 0.7615(3) 0.38704(13) 0.0512(9) Uani 1 1 d . . .
H35A H 0.0961 0.8207 0.3898 0.061 Uiso 1 1 calc R . .
C36 C 0.15906(14) 0.7237(3) 0.42956(13) 0.0448(8) Uani 1 1 d . . .
H36A H 0.1637 0.7581 0.4606 0.054 Uiso 1 1 calc R . .
C37 C 0.06722(18) 0.7619(3) 0.29472(14) 0.0649(11) Uani 1 1 d . . .
H37A H 0.0370 0.7912 0.3071 0.078 Uiso 1 1 calc R . .
C38 C 0.0917(2) 0.8596(4) 0.27526(18) 0.0953(17) Uani 1 1 d . . .
H38A H 0.0636 0.8898 0.2463 0.143 Uiso 1 1 calc R . .
H38B H 0.1241 0.8367 0.2658 0.143 Uiso 1 1 calc R . .
H38C H 0.1030 0.9146 0.3013 0.143 Uiso 1 1 calc R . .
C39 C 0.03976(19) 0.6798(4) 0.25549(16) 0.0822(14) Uani 1 1 d . . .
H39A H 0.0244 0.6213 0.2705 0.123 Uiso 1 1 calc R . .
H39B H 0.0673 0.6503 0.2410 0.123 Uiso 1 1 calc R . .
H39C H 0.0098 0.7145 0.2294 0.123 Uiso 1 1 calc R . .
C40 C 0.27532(16) 0.5105(3) 0.32108(14) 0.0573(9) Uani 1 1 d . . .
C41 C 0.2893(2) 0.5795(5) 0.28137(16) 0.1079(19) Uani 1 1 d . . .
H41A H 0.2581 0.6238 0.2608 0.129 Uiso 1 1 calc R . .
H41B H 0.3083 0.5400 0.2608 0.129 Uiso 1 1 calc R . .
C42 C 0.3290(3) 0.6391(4) 0.32696(16) 0.1039(19) Uani 1 1 d . . .
H42A H 0.3688 0.6331 0.3293 0.125 Uiso 1 1 calc R . .
H42B H 0.3185 0.7152 0.3299 0.125 Uiso 1 1 calc R . .
C43 C 0.24848(14) 0.5609(3) -0.05299(12) 0.0434(8) Uani 1 1 d . . .
C44 C 0.29071(14) 0.6164(3) -0.01918(12) 0.0451(8) Uani 1 1 d . . .
H44A H 0.3212 0.6514 -0.0256 0.054 Uiso 1 1 calc R . .
C45 C 0.27980(13) 0.6112(2) 0.02685(11) 0.0372(7) Uani 1 1 d . . .
C46 C 0.23862(16) 0.5430(3) -0.10774(13) 0.0605(10) Uani 1 1 d . . .
H46A H 0.2047 0.5002 -0.1214 0.091 Uiso 1 1 calc R . .
H46B H 0.2703 0.5043 -0.1127 0.091 Uiso 1 1 calc R . .
H46C H 0.2344 0.6129 -0.1248 0.091 Uiso 1 1 calc R . .
C47 C 0.31474(13) 0.6521(2) 0.07588(12) 0.0400(7) Uani 1 1 d . . .
C48 C 0.35766(15) 0.7263(3) 0.07929(14) 0.0520(9) Uani 1 1 d . . .
H48A H 0.3637 0.7522 0.0498 0.062 Uiso 1 1 calc R . .
C49 C 0.39151(16) 0.7627(3) 0.12514(15) 0.0598(10) Uani 1 1 d . . .
H49A H 0.4199 0.8137 0.1262 0.072 Uiso 1 1 calc R . .
C50 C 0.38488(16) 0.7262(3) 0.16941(14) 0.0567(9) Uani 1 1 d . . .
C51 C 0.34276(17) 0.6515(4) 0.16557(15) 0.0717(12) Uani 1 1 d . . .
H51A H 0.3371 0.6249 0.1951 0.086 Uiso 1 1 calc R . .
C52 C 0.30864(16) 0.6143(3) 0.12019(13) 0.0592(10) Uani 1 1 d . . .
H52A H 0.2807 0.5624 0.1194 0.071 Uiso 1 1 calc R . .
C53 C 0.4205(2) 0.7714(4) 0.21962(17) 0.0876(15) Uani 1 1 d . . .
H53A H 0.4540 0.8076 0.2151 0.105 Uiso 1 1 calc R . .
C54 C 0.4396(2) 0.6827(5) 0.25946(17) 0.111(2) Uani 1 1 d . . .
H54A H 0.4633 0.6308 0.2492 0.167 Uiso 1 1 calc R . .
H54B H 0.4070 0.6453 0.2633 0.167 Uiso 1 1 calc R . .
H54C H 0.4607 0.7155 0.2912 0.167 Uiso 1 1 calc R . .
C55 C 0.3873(4) 0.8534(7) 0.2383(3) 0.237(6) Uani 1 1 d . . .
H55A H 0.4101 0.8820 0.2704 0.355 Uiso 1 1 calc R . .
H55B H 0.3541 0.8188 0.2423 0.355 Uiso 1 1 calc R . .
H55C H 0.3761 0.9127 0.2143 0.355 Uiso 1 1 calc R . .
C56 C 0.05598(14) 0.4971(3) -0.08301(12) 0.0418(7) Uani 1 1 d . . .
C57 C 0.02158(14) 0.5659(3) -0.06721(12) 0.0443(8) Uani 1 1 d . . .
H57A H -0.0165 0.5807 -0.0837 0.053 Uiso 1 1 calc R . .
C58 C 0.05457(12) 0.6095(2) -0.02176(11) 0.0369(7) Uani 1 1 d . . .
C59 C 0.04280(17) 0.4284(3) -0.12966(13) 0.0595(10) Uani 1 1 d . . .
H59A H 0.0761 0.3880 -0.1300 0.089 Uiso 1 1 calc R . .
H59B H 0.0310 0.4751 -0.1590 0.089 Uiso 1 1 calc R . .
H59C H 0.0129 0.3777 -0.1301 0.089 Uiso 1 1 calc R . .
C60 C 0.04029(13) 0.6938(2) 0.00967(11) 0.0374(7) Uani 1 1 d . . .
C61 C 0.08043(14) 0.7673(2) 0.03622(13) 0.0445(8) Uani 1 1 d . . .
H61A H 0.1175 0.7616 0.0351 0.053 Uiso 1 1 calc R . .
C62 C 0.06669(16) 0.8495(3) 0.06459(13) 0.0519(9) Uani 1 1 d . . .
H62A H 0.0950 0.8974 0.0828 0.062 Uiso 1 1 calc R . .
C63 C 0.01324(16) 0.8627(3) 0.06674(13) 0.0509(9) Uani 1 1 d . . .
C64 C -0.02706(15) 0.7889(3) 0.04023(14) 0.0558(9) Uani 1 1 d . . .
H64A H -0.0641 0.7953 0.0415 0.067 Uiso 1 1 calc R . .
C65 C -0.01406(13) 0.7054(3) 0.01182(12) 0.0468(8) Uani 1 1 d . . .
H65A H -0.0423 0.6569 -0.0059 0.056 Uiso 1 1 calc R . .
C66 C -0.0007(2) 0.9562(3) 0.09678(16) 0.0686(12) Uani 1 1 d . . .
H66A H 0.0355 0.9917 0.1144 0.082 Uiso 1 1 calc R . .
C67 C -0.0350(3) 1.0400(4) 0.0638(2) 0.118(2) Uani 1 1 d . . .
H67A H -0.0429 1.0984 0.0840 0.176 Uiso 1 1 calc R . .
H67B H -0.0700 1.0079 0.0435 0.176 Uiso 1 1 calc R . .
H67C H -0.0147 1.0690 0.0421 0.176 Uiso 1 1 calc R . .
C68 C -0.0240(3) 0.9183(4) 0.13623(19) 0.114(2) Uani 1 1 d . . .
H68A H -0.0318 0.9806 0.1544 0.172 Uiso 1 1 calc R . .
H68B H 0.0030 0.8710 0.1593 0.172 Uiso 1 1 calc R . .
H68C H -0.0585 0.8783 0.1210 0.172 Uiso 1 1 calc R . .
C69 C 0.17977(13) 0.2405(2) -0.01194(12) 0.0425(7) Uani 1 1 d . . .
C70 C 0.17712(14) 0.1916(3) 0.03113(13) 0.0482(8) Uani 1 1 d . . .
H70A H 0.1800 0.1165 0.0382 0.058 Uiso 1 1 calc R . .
C71 C 0.16931(13) 0.2742(2) 0.06250(12) 0.0409(7) Uani 1 1 d . . .
C72 C 0.18771(16) 0.1920(3) -0.05823(13) 0.0564(9) Uani 1 1 d . . .
H72A H 0.1877 0.2496 -0.0820 0.085 Uiso 1 1 calc R . .
H72B H 0.1573 0.1416 -0.0732 0.085 Uiso 1 1 calc R . .
H72C H 0.2233 0.1534 -0.0496 0.085 Uiso 1 1 calc R . .
C73 C 0.16057(15) 0.2663(3) 0.11243(12) 0.0454(8) Uani 1 1 d . . .
C74 C 0.19662(19) 0.3113(3) 0.15501(14) 0.0690(11) Uani 1 1 d . . .
H74A H 0.2289 0.3484 0.1535 0.083 Uiso 1 1 calc R . .
C75 C 0.1852(2) 0.3018(3) 0.20081(14) 0.0754(13) Uani 1 1 d . . .
H75A H 0.2108 0.3316 0.2298 0.090 Uiso 1 1 calc R . .
C76 C 0.1384(2) 0.2508(3) 0.20466(15) 0.0660(11) Uani 1 1 d . . .
C77 C 0.1028(2) 0.2065(4) 0.16199(16) 0.0820(14) Uani 1 1 d . . .
H77A H 0.0703 0.1704 0.1636 0.098 Uiso 1 1 calc R . .
C78 C 0.11332(18) 0.2131(3) 0.11662(15) 0.0673(11) Uani 1 1 d . . .
H78A H 0.0881 0.1810 0.0880 0.081 Uiso 1 1 calc R . .
C79 C 0.1259(3) 0.2450(4) 0.25476(18) 0.106(2) Uani 1 1 d . . .
H79A H 0.0916 0.1995 0.2464 0.127 Uiso 1 1 calc R . .
C80 C 0.1634(3) 0.1847(5) 0.2925(2) 0.132(3) Uani 1 1 d . . .
H80A H 0.1513 0.1852 0.3222 0.198 Uiso 1 1 calc R . .
H80B H 0.2006 0.2168 0.3003 0.198 Uiso 1 1 calc R . .
H80C H 0.1646 0.1102 0.2812 0.198 Uiso 1 1 calc R . .
C81 C 0.1054(2) 0.3516(4) 0.26706(19) 0.0943(16) Uani 1 1 d . . .
H81A H 0.0974 0.3460 0.2987 0.141 Uiso 1 1 calc R . .
H81B H 0.0714 0.3718 0.2408 0.141 Uiso 1 1 calc R . .
H81C H 0.1339 0.4068 0.2697 0.141 Uiso 1 1 calc R . .
C82 C 0.17798(15) 0.6968(3) 0.13375(13) 0.0519(9) Uani 1 1 d . . .
C83 C 0.14455(19) 0.6859(4) 0.17049(15) 0.0710(12) Uani 1 1 d . . .
H83A H 0.1131 0.7371 0.1648 0.085 Uiso 1 1 calc R . .
H83B H 0.1674 0.6838 0.2059 0.085 Uiso 1 1 calc R . .
C84 C 0.1286(2) 0.5740(4) 0.14633(17) 0.0760(13) Uani 1 1 d . . .
H84A H 0.1411 0.5129 0.1697 0.091 Uiso 1 1 calc R . .
H84B H 0.0887 0.5670 0.1273 0.091 Uiso 1 1 calc R . .
C85 C 0.2002(3) 0.9729(4) 0.1960(2) 0.1054(19) Uani 1 1 d . . .
H85A H 0.2102 1.0473 0.1907 0.158 Uiso 1 1 calc R . .
H85B H 0.1614 0.9705 0.1961 0.158 Uiso 1 1 calc R . .
H85C H 0.2046 0.9267 0.1693 0.158 Uiso 1 1 calc R . .
C86 C 0.2359(3) 0.9348(5) 0.2430(3) 0.1012(19) 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'
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'
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
N7 Zn1 N3 124.26(11) . . y
N7 Zn1 N1 116.90(11) . . y
N3 Zn1 N1 94.84(10) . . y
N7 Zn1 N2 129.15(11) . . y
N3 Zn1 N2 91.43(9) . . y
N1 Zn1 N2 91.13(10) . . y
N14 Zn2 N8 129.27(11) . . y
N14 Zn2 N10 124.46(11) . . y
N8 Zn2 N10 91.58(10) . . y
N14 Zn2 N9 116.52(11) . . y
N8 Zn2 N9 93.16(10) . . y
N10 Zn2 N9 92.47(10) . . y
C3 N1 N4 106.6(2) . . y
C3 N1 Zn1 137.7(2) . . y
N4 N1 Zn1 110.62(18) . . y
C16 N2 N5 106.9(2) . . y
C16 N2 Zn1 140.3(2) . . y
N5 N2 Zn1 110.35(17) . . y
C29 N3 N6 106.9(2) . . y
C29 N3 Zn1 137.3(2) . . y
N6 N3 Zn1 111.89(18) . . y
C1 N4 N1 109.9(2) . . y
C1 N4 B1 131.4(3) . . y
N1 N4 B1 118.7(2) . . y
C14 N5 N2 109.3(2) . . y
C14 N5 B1 130.3(3) . . y
N2 N5 B1 120.1(2) . . y
C27 N6 N3 109.8(2) . . y
C27 N6 B1 130.7(3) . . y
N3 N6 B1 119.5(2) . . y
C40 N7 C42 92.0(3) . . y
C40 N7 Zn1 126.4(2) . . y
C42 N7 Zn1 141.0(3) . . y
C45 N8 N11 107.1(2) . . y
C45 N8 Zn2 140.3(2) . . y
N11 N8 Zn2 110.70(18) . . y
C58 N9 N12 106.6(2) . . y
C58 N9 Zn2 136.7(2) . . y
N12 N9 Zn2 111.35(17) . . y
C71 N10 N13 107.2(2) . . y
C71 N10 Zn2 139.8(2) . . y
N13 N10 Zn2 111.86(18) . . y
C43 N11 N8 109.3(3) . . y
C43 N11 B2 129.8(3) . . y
N8 N11 B2 120.5(2) . . y
C56 N12 N9 109.1(2) . . y
C56 N12 B2 132.4(3) . . y
N9 N12 B2 118.5(2) . . y
C69 N13 N10 109.3(3) . . y
C69 N13 B2 130.9(3) . . y
N10 N13 B2 119.4(2) . . y
C82 N14 C84 92.0(3) . . y
C82 N14 Zn2 130.3(2) . . y
C84 N14 Zn2 134.0(2) . . y
N6 B1 N4 109.3(2) . . y
N6 B1 N5 108.4(2) . . y
N4 B1 N5 109.0(2) . . y
N13 B2 N11 108.6(3) . . y
N13 B2 N12 107.7(3) . . y
N11 B2 N12 109.9(3) . . y
N4 C1 C2 107.6(3) . . y
N4 C1 C4 122.1(3) . . y
C2 C1 C4 130.3(3) . . y
C1 C2 C3 107.0(3) . . y
N1 C3 C2 108.9(3) . . y
N1 C3 C5 121.5(3) . . y
C2 C3 C5 129.5(3) . . y
C6 C5 C10 118.2(3) . . y
C6 C5 C3 120.9(3) . . y
C10 C5 C3 120.8(3) . . y
C7 C6 C5 120.3(4) . . y
C8 C7 C6 121.9(4) . . y
C7 C8 C9 118.0(4) . . y
C7 C8 C11 120.7(4) . . y
C9 C8 C11 121.3(5) . . y
C10 C9 C8 120.7(4) . . y
C9 C10 C5 120.7(3) . . y
C13 C11 C12 121.2(6) . . y
C13 C11 C8 113.4(5) . . y
C12 C11 C8 114.6(4) . . y
N5 C14 C15 108.0(3) . . y
N5 C14 C17 122.9(3) . . y
C15 C14 C17 129.0(3) . . y
C14 C15 C16 106.3(3) . . y
N2 C16 C15 109.5(3) . . y
N2 C16 C18 123.2(3) . . y
C15 C16 C18 127.2(3) . . y
C23 C18 C19 117.5(3) . . y
C23 C18 C16 123.0(3) . . y
C19 C18 C16 119.5(3) . . y
C20 C19 C18 120.8(3) . . y
C21 C20 C19 121.8(3) . . y
C22 C21 C20 117.3(3) . . y
C22 C21 C24 121.2(3) . . y
C20 C21 C24 121.5(3) . . y
C21 C22 C23 121.1(3) . . y
C18 C23 C22 121.5(3) . . y
C25 C24 C26 110.7(3) . . y
C25 C24 C21 110.6(3) . . y
C26 C24 C21 112.2(3) . . y
N6 C27 C28 107.7(3) . . y
N6 C27 C30 123.2(3) . . y
C28 C27 C30 129.0(3) . . y
C27 C28 C29 106.8(3) . . y
N3 C29 C28 108.9(3) . . y
N3 C29 C31 122.6(3) . . y
C28 C29 C31 128.4(3) . . y
C32 C31 C36 118.5(3) . . y
C32 C31 C29 121.5(3) . . y
C36 C31 C29 119.9(3) . . y
C31 C32 C33 120.5(3) . . y
C34 C33 C32 121.3(3) . . y
C35 C34 C33 117.7(3) . . y
C35 C34 C37 119.4(3) . . y
C33 C34 C37 122.9(3) . . y
C34 C35 C36 121.7(3) . . y
C35 C36 C31 120.4(3) . . y
C39 C37 C38 114.3(4) . . y
C39 C37 C34 114.4(3) . . y
C38 C37 C34 109.5(3) . . y
O1 C40 N7 131.7(4) . . y
O1 C40 C41 133.6(4) . . y
N7 C40 C41 94.6(3) . . y
C40 C41 C42 83.8(3) . . y
N7 C42 C41 89.5(3) . . y
N11 C43 C44 107.9(3) . . y
N11 C43 C46 122.7(3) . . y
C44 C43 C46 129.4(3) . . y
C43 C44 C45 106.7(3) . . y
N8 C45 C44 108.9(3) . . y
N8 C45 C47 122.9(3) . . y
C44 C45 C47 128.1(3) . . y
C52 C47 C48 117.2(3) . . y
C52 C47 C45 121.9(3) . . y
C48 C47 C45 120.9(3) . . y
C49 C48 C47 121.2(3) . . y
C50 C49 C48 121.7(4) . . y
C51 C50 C49 116.6(4) . . y
C51 C50 C53 122.2(4) . . y
C49 C50 C53 121.1(4) . . y
C52 C51 C50 122.5(4) . . y
C51 C52 C47 120.9(4) . . y
C55 C53 C50 109.7(4) . . y
C55 C53 C54 107.8(5) . . y
C50 C53 C54 112.3(4) . . y
N12 C56 C57 108.5(3) . . y
N12 C56 C59 122.2(3) . . y
C57 C56 C59 129.3(3) . . y
C56 C57 C58 106.0(3) . . y
N9 C58 C57 109.8(3) . . y
N9 C58 C60 120.8(3) . . y
C57 C58 C60 129.1(3) . . y
C61 C60 C65 117.9(3) . . y
C61 C60 C58 120.6(3) . . y
C65 C60 C58 121.3(3) . . y
C60 C61 C62 120.9(3) . . y
C63 C62 C61 121.9(3) . . y
C62 C63 C64 117.3(3) . . y
C62 C63 C66 120.4(4) . . y
C64 C63 C66 122.3(3) . . y
C63 C64 C65 121.7(3) . . y
C60 C65 C64 120.3(3) . . y
C67 C66 C68 113.8(4) . . y
C67 C66 C63 111.6(4) . . y
C68 C66 C63 112.7(4) . . y
N13 C69 C70 107.8(3) . . y
N13 C69 C72 121.9(3) . . y
C70 C69 C72 130.3(3) . . y
C69 C70 C71 106.9(3) . . y
N10 C71 C70 108.8(3) . . y
N10 C71 C73 121.5(3) . . y
C70 C71 C73 129.5(3) . . y
C74 C73 C78 117.8(4) . . y
C74 C73 C71 123.1(3) . . y
C78 C73 C71 119.1(3) . . y
C73 C74 C75 119.9(4) . . y
C76 C75 C74 122.2(4) . . y
C75 C76 C77 117.4(4) . . y
C75 C76 C79 121.2(5) . . y
C77 C76 C79 121.5(5) . . y
C76 C77 C78 121.8(4) . . y
C77 C78 C73 121.0(4) . . y
C80 C79 C81 119.5(5) . . y
C80 C79 C76 116.2(5) . . y
C81 C79 C76 110.7(4) . . y
O2 C82 N14 131.1(3) . . y
O2 C82 C83 134.4(3) . . y
N14 C82 C83 94.4(3) . . y
C82 C83 C84 84.4(3) . . y
N14 C84 C83 89.0(3) . . y
N15 C86 C85 177.9(8) . . 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 N7 1.898(3) . y
Zn1 N3 2.050(2) . y
Zn1 N1 2.059(2) . y
Zn1 N2 2.063(2) . y
Zn2 N14 1.889(3) . y
Zn2 N8 2.041(2) . y
Zn2 N10 2.050(2) . y
Zn2 N9 2.064(2) . y
N1 C3 1.342(4) . y
N1 N4 1.380(3) . y
N2 C16 1.336(4) . y
N2 N5 1.383(3) . y
N3 C29 1.346(4) . y
N3 N6 1.378(3) . y
N4 C1 1.347(4) . y
N4 B1 1.549(4) . y
N5 C14 1.344(4) . y
N5 B1 1.551(4) . y
N6 C27 1.351(4) . y
N6 B1 1.539(4) . y
N7 C40 1.363(4) . y
N7 C42 1.475(5) . y
N8 C45 1.344(4) . y
N8 N11 1.373(3) . y
N9 C58 1.344(4) . y
N9 N12 1.383(3) . y
N10 C71 1.337(4) . y
N10 N13 1.379(3) . y
N11 C43 1.359(4) . y
N11 B2 1.545(5) . y
N12 C56 1.354(4) . y
N12 B2 1.554(4) . y
N13 C69 1.348(4) . y
N13 B2 1.543(4) . y
N14 C82 1.356(4) . y
N14 C84 1.484(4) . y
N15 C86 1.123(8) . y
O1 C40 1.214(5) . y
O2 C82 1.227(4) . y
C1 C2 1.365(4) . y
C1 C4 1.497(4) . y
C2 C3 1.396(4) . y
C3 C5 1.475(4) . y
C5 C6 1.385(5) . y
C5 C10 1.388(5) . y
C6 C7 1.383(5) . y
C7 C8 1.367(6) . y
C8 C9 1.388(6) . y
C8 C11 1.533(6) . y
C9 C10 1.387(5) . y
C11 C13 1.404(8) . y
C11 C12 1.449(8) . y
C14 C15 1.377(4) . y
C14 C17 1.504(4) . y
C15 C16 1.391(4) . y
C16 C18 1.477(4) . y
C18 C23 1.378(4) . y
C18 C19 1.387(4) . y
C19 C20 1.386(5) . y
C20 C21 1.382(5) . y
C21 C22 1.380(5) . y
C21 C24 1.527(5) . y
C22 C23 1.393(4) . y
C24 C25 1.500(5) . y
C24 C26 1.526(6) . y
C27 C28 1.373(4) . y
C27 C30 1.493(4) . y
C28 C29 1.401(4) . y
C29 C31 1.462(4) . y
C31 C32 1.383(4) . y
C31 C36 1.392(4) . y
C32 C33 1.390(4) . y
C33 C34 1.388(5) . y
C34 C35 1.380(5) . y
C34 C37 1.527(5) . y
C35 C36 1.381(5) . y
C37 C39 1.493(6) . y
C37 C38 1.520(6) . y
C40 C41 1.522(6) . y
C41 C42 1.539(6) . y
C43 C44 1.364(5) . y
C43 C46 1.493(4) . y
C44 C45 1.399(4) . y
C45 C47 1.471(4) . y
C47 C52 1.376(5) . y
C47 C48 1.388(4) . y
C48 C49 1.377(5) . y
C49 C50 1.375(5) . y
C50 C51 1.375(5) . y
C50 C53 1.520(6) . y
C51 C52 1.373(5) . y
C53 C55 1.498(9) . y
C53 C54 1.526(7) . y
C56 C57 1.372(5) . y
C56 C59 1.504(4) . y
C57 C58 1.393(4) . y
C58 C60 1.471(4) . y
C60 C61 1.384(4) . y
C60 C65 1.387(4) . y
C61 C62 1.390(4) . y
C62 C63 1.366(5) . y
C63 C64 1.388(5) . y
C63 C66 1.525(5) . y
C64 C65 1.394(5) . y
C66 C67 1.469(6) . y
C66 C68 1.474(6) . y
C69 C70 1.367(5) . y
C69 C72 1.494(4) . y
C70 C71 1.394(4) . y
C71 C73 1.483(5) . y
C73 C74 1.371(5) . y
C73 C78 1.386(5) . y
C74 C75 1.402(6) . y
C75 C76 1.360(6) . y
C76 C77 1.365(6) . y
C76 C79 1.530(6) . y
C77 C78 1.377(6) . y
C79 C80 1.390(7) . y
C79 C81 1.484(6) . y
C82 C83 1.518(5) . y
C83 C84 1.528(6) . y
C85 C86 1.423(8) . 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.
;
