#------------------------------------------------------------------------------
#$Date: 2023-12-08 20:09:35 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/09/7010975.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_7010975
loop_
_publ_author_name
'Kitano, Tsuyoshi'
'Sohrin, Yoshiki'
'Hata, Yasuo'
'Kawakami, Hitoshi'
'Hori, Takeyoshi'
'Ueda, Kazumasa'
_publ_section_title
;
 Selectivity of sterically efficient [HB(pz)3]- and crowded [B(pz)4]-
 for first-series transition metals and Cd
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3564
_journal_page_last               3571
_journal_paper_doi               10.1039/b106006f
_journal_year                    2001
_chemical_formula_sum            'C24 H24 B2 N16 Zn'
_chemical_formula_weight         623.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue May 2 15:23:42 2001'
_audit_creation_method           'from TEXRAY. INF file'
_cell_angle_alpha                95.250(6)
_cell_angle_beta                 103.163(6)
_cell_angle_gamma                100.019(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1261(9)
_cell_length_b                   12.2786(9)
_cell_length_c                   9.8093(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      32.6
_cell_volume                     1387.31(18)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.06398
_diffrn_orient_matrix_UB_12      0.04002
_diffrn_orient_matrix_UB_13      -0.03413
_diffrn_orient_matrix_UB_21      -0.03747
_diffrn_orient_matrix_UB_22      -0.02558
_diffrn_orient_matrix_UB_23      0.07551
_diffrn_orient_matrix_UB_31      0.04446
_diffrn_orient_matrix_UB_32      0.06866
_diffrn_orient_matrix_UB_33      0.06560
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4351
_diffrn_reflns_reduction_process 'Lp correction applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        -2.37
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   '\y scans '
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_coef       0.004(4)
_refine_ls_goodness_of_fit_obs   1.573
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0439
_refine_ls_shift/esd_max         0.1160
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.0004Fo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0544
_reflns_number_observed          3165
_reflns_number_total             4125
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b106006f.txt
_cod_data_source_block           '[B(pz)4]2Zn'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[?/fontfamily>s^2^(Fo) +
0.0004Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[?/fontfamily>s^2^(Fo) + 0.0004Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

data name '_atom_type__scat_dispersion_real' was replaced with
'_atom_type_scat_dispersion_real' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

data name '_atom_type__scat_dispersion_imag' was replaced with
'_atom_type_scat_dispersion_imag' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1387.3(2)
_cod_database_code               7010975
_diffrn_reflns_av_sigmai_/neti   0.056
_refine_ls_shift/esd_min         0.0110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Zn(1) 1.0000 0.0000 1.0000 0.0468(2) Uani d . 0.50 S
Zn(2) 0.5000 0.5000 0.5000 0.0484(2) Uani d . 0.50 S
N(1) 0.9687(3) -0.1044(3) 1.1654(4) 0.049(1) Unai d . 1.00 .
N(2) 0.8928(3) -0.0791(3) 1.2406(3) 0.0435(10) Unai d . 1.00 .
N(3) 1.0254(3) 0.1345(3) 1.1563(4) 0.051(1) Unai d . 1.00 .
N(4) 0.9542(3) 0.1286(3) 1.2462(3) 0.0423(10) Unai d . 1.00 .
N(5) 0.8183(3) 0.0001(3) 0.9652(4) 0.047(1) Unai d . 1.00 .
N(6) 0.7700(3) 0.0174(3) 1.0752(3) 0.0429(10) Unai d . 1.00 .
N(7) 0.7035(3) 0.1182(3) 1.3164(4) 0.052(1) Unai d . 1.00 .
N(8) 0.7866(3) 0.0557(3) 1.3395(3) 0.046(1) Unai d . 1.00 .
N(9) 0.5602(3) 0.5759(3) 0.7143(4) 0.055(1) Unai d . 1.00 .
N(10) 0.6309(3) 0.5242(3) 0.8037(3) 0.048(1) Unai d . 1.00 .
N(11) 0.4726(3) 0.3447(3) 0.5861(4) 0.053(1) Unai d . 1.00 .
N(12) 0.5594(3) 0.3234(3) 0.6894(4) 0.048(1) Unai d . 1.00 .
N(13) 0.6725(3) 0.4715(3) 0.5179(4) 0.050(1) Unai d . 1.00 .
N(14) 0.7322(3) 0.4373(3) 0.6375(3) 0.0447(10) Unai d . 1.00 .
N(15) 0.8569(4) 0.4215(4) 0.9258(5) 0.081(2) Unai d . 1.00 .
N(16) 0.7413(3) 0.3801(3) 0.8834(4) 0.057(1) Unai d . 1.00 .
C(1) 0.9743(4) -0.2103(4) 1.1747(5) 0.057(1) Unai d . 1.00 .
C(2) 0.9032(4) -0.2561(4) 1.2556(5) 0.063(2) Unai d . 1.00 .
C(3) 0.8517(4) -0.1718(4) 1.2944(5) 0.058(1) Unai d . 1.00 .
C(4) 1.1063(4) 0.2256(4) 1.2051(5) 0.053(1) Unai d . 1.00 .
C(5) 1.0899(4) 0.2805(4) 1.3258(5) 0.054(1) Unai d . 1.00 .
C(6) 0.9930(4) 0.2160(4) 1.3485(4) 0.049(1) Unai d . 1.00 .
C(7) 0.7321(4) -0.0257(4) 0.8496(4) 0.048(1) Unai d . 1.00 .
C(8) 0.6276(4) -0.0245(4) 0.8817(5) 0.057(1) Unai d . 1.00 .
C(9) 0.6550(4) 0.0030(4) 1.0245(5) 0.054(1) Unai d . 1.00 .
C(10) 0.6907(4) 0.1509(4) 1.4440(5) 0.057(1) Unai d . 1.00 .
C(11) 0.7642(4) 0.1119(4) 1.5500(5) 0.058(1) Unai d . 1.00 .
C(12) 0.8243(4) 0.0523(4) 1.4811(5) 0.055(1) Unai d . 1.00 .
C(13) 0.5484(4) 0.6660(4) 0.7900(5) 0.063(2) Unai d . 1.00 .
C(14) 0.6122(5) 0.6761(4) 0.9278(5) 0.070(2) Unai d . 1.00 .
C(15) 0.6625(4) 0.5857(4) 0.9318(5) 0.061(2) Unai d . 1.00 .
C(16) 0.4002(4) 0.2484(4) 0.5379(5) 0.060(1) Unai d . 1.00 .
C(17) 0.4377(4) 0.1633(4) 0.6070(6) 0.063(2) Unai d . 1.00 .
C(18) 0.5381(4) 0.2136(4) 0.7005(5) 0.056(1) Unai d . 1.00 .
C(19) 0.7383(4) 0.4717(4) 0.4278(5) 0.055(1) Unai d . 1.00 .
C(20) 0.8395(4) 0.4371(4) 0.4846(5) 0.058(1) Unai d . 1.00 .
C(21) 0.8325(4) 0.4157(4) 0.6164(5) 0.053(1) Unai d . 1.00 .
C(22) 0.8887(5) 0.3933(6) 1.0551(6) 0.091(2) Unai d . 1.00 .
C(23) 0.7961(6) 0.3351(5) 1.0969(6) 0.084(2) Unai d . 1.00 .
C(24) 0.7046(5) 0.3306(5) 0.9874(5) 0.078(2) Unai d . 1.00 .
B(1) 0.8496(4) 0.0305(4) 1.2267(5) 0.044(1) Unai d . 1.00 .
B(2) 0.6673(4) 0.4159(4) 0.7540(5) 0.048(1) Unai d . 1.00 .
H(1) 1.0222 -0.2506 1.1311 0.0675 Uiso calc . 1.00 .
H(2) 0.8925 -0.3314 1.2783 0.0758 Uiso calc . 1.00 .
H(3) 0.7948 -0.1770 1.3508 0.0702 Uiso calc . 1.00 .
H(4) 1.1690 0.2507 1.1615 0.0645 Uiso calc . 1.00 .
H(5) 1.1361 0.3493 1.3828 0.0646 Uiso calc . 1.00 .
H(6) 0.9580 0.2314 1.4250 0.0596 Uiso calc . 1.00 .
H(7) 0.7418 -0.0440 0.7548 0.0584 Uiso calc . 1.00 .
H(8) 0.5525 -0.0399 0.8174 0.0677 Uiso calc . 1.00 .
H(9) 0.6004 0.0114 1.0818 0.0638 Uiso calc . 1.00 .
H(10) 0.6366 0.1977 1.4608 0.0701 Uiso calc . 1.00 .
H(11) 0.7707 0.1234 1.6505 0.0697 Uiso calc . 1.00 .
H(12) 0.8847 0.0146 1.5250 0.0648 Uiso calc . 1.00 .
H(13) 0.5024 0.7185 0.7535 0.0763 Uiso calc . 1.00 .
H(14) 0.6188 0.7340 1.0060 0.0829 Uiso calc . 1.00 .
H(15) 0.7138 0.5690 1.0155 0.0724 Uiso calc . 1.00 .
H(16) 0.3297 0.2389 0.4637 0.0707 Uiso calc . 1.00 .
H(17) 0.3999 0.0844 0.5895 0.0765 Uiso calc . 1.00 .
H(18) 0.5878 0.1771 0.7657 0.0675 Uiso calc . 1.00 .
H(19) 0.7176 0.4934 0.3333 0.0671 Uiso calc . 1.00 .
H(20) 0.9021 0.4289 0.4394 0.0696 Uiso calc . 1.00 .
H(21) 0.8900 0.3879 0.6832 0.0641 Uiso calc . 1.00 .
H(22) 0.9687 0.4117 1.1113 0.1088 Uiso calc . 1.00 .
H(23) 0.7965 0.3044 1.1847 0.1008 Uiso calc . 1.00 .
H(24) 0.6247 0.2971 0.9830 0.0926 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn 0 2 1.549 0.678
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
C 0 48 0.018 0.009
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
H 0 48 0.000 0.000
; International Tables for Crystallography
(1992, Vol. C, Tables 6. 1. 1. 2)
;
N 0 32 0.031 0.018
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
B 0 4 0.009 0.004
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Zn(1) N(1) 180.0 1_555 1_555 2_757 yes
N(1) Zn(1) N(3) 85.2(1) 1_555 1_555 1_555 yes
N(1) Zn(1) N(3) 94.8(1) 1_555 1_555 2_757 yes
N(1) Zn(1) N(5) 83.6(1) 1_555 1_555 1_555 yes
N(1) Zn(1) N(5) 96.4(1) 1_555 1_555 2_757 yes
N(1) Zn(1) N(3) 94.8(1) 2_757 1_555 1_555 yes
N(1) Zn(1) N(3) 85.2(1) 2_757 1_555 2_757 yes
N(1) Zn(1) N(5) 96.4(1) 2_757 1_555 1_555 yes
N(1) Zn(1) N(5) 83.6(1) 2_757 1_555 2_757 yes
N(3) Zn(1) N(3) 180.0 1_555 1_555 2_757 yes
N(3) Zn(1) N(5) 86.5(1) 1_555 1_555 1_555 yes
N(3) Zn(1) N(5) 93.5(1) 1_555 1_555 2_757 yes
N(3) Zn(1) N(5) 93.5(1) 2_757 1_555 1_555 yes
N(3) Zn(1) N(5) 86.5(1) 2_757 1_555 2_757 yes
N(5) Zn(1) N(5) 180.0000(1) 1_555 1_555 2_757 yes
N(9) Zn(2) N(9) 180.0 1_555 1_555 2_666 yes
N(9) Zn(2) N(11) 85.4(1) 1_555 1_555 1_555 yes
N(9) Zn(2) N(11) 94.6(1) 1_555 1_555 2_666 yes
N(9) Zn(2) N(13) 86.3(1) 1_555 1_555 1_555 yes
N(9) Zn(2) N(13) 93.7(1) 1_555 1_555 2_666 yes
N(9) Zn(2) N(11) 94.6(1) 2_666 1_555 1_555 yes
N(9) Zn(2) N(11) 85.4(1) 2_666 1_555 2_666 yes
N(9) Zn(2) N(13) 93.7(1) 2_666 1_555 1_555 yes
N(9) Zn(2) N(13) 86.3(1) 2_666 1_555 2_666 yes
N(11) Zn(2) N(11) 180.0 1_555 1_555 2_666 yes
N(11) Zn(2) N(13) 84.3(1) 1_555 1_555 1_555 yes
N(11) Zn(2) N(13) 95.7(1) 1_555 1_555 2_666 yes
N(11) Zn(2) N(13) 95.7(1) 2_666 1_555 1_555 yes
N(11) Zn(2) N(13) 84.3(1) 2_666 1_555 2_666 yes
N(13) Zn(2) N(13) 180.0 1_555 1_555 2_666 yes
Zn(1) N(1) N(2) 117.8(2) 1_555 1_555 1_555 yes
Zn(1) N(1) C(1) 130.5(3) 1_555 1_555 1_555 yes
N(2) N(1) C(1) 106.7(3) 1_555 1_555 1_555 yes
N(1) N(2) C(3) 108.8(3) 1_555 1_555 1_555 yes
N(1) N(2) B(1) 119.1(3) 1_555 1_555 1_555 yes
C(3) N(2) B(1) 130.6(3) 1_555 1_555 1_555 yes
Zn(1) N(3) N(4) 118.1(2) 1_555 1_555 1_555 yes
Zn(1) N(3) C(4) 134.8(3) 1_555 1_555 1_555 yes
N(4) N(3) C(4) 106.6(3) 1_555 1_555 1_555 yes
N(3) N(4) C(6) 108.9(3) 1_555 1_555 1_555 yes
N(3) N(4) B(1) 122.2(3) 1_555 1_555 1_555 yes
C(6) N(4) B(1) 128.9(3) 1_555 1_555 1_555 yes
Zn(1) N(5) N(6) 121.0(2) 1_555 1_555 1_555 yes
Zn(1) N(5) C(7) 132.0(3) 1_555 1_555 1_555 yes
N(6) N(5) C(7) 106.6(3) 1_555 1_555 1_555 yes
N(5) N(6) C(9) 108.6(3) 1_555 1_555 1_555 yes
N(5) N(6) B(1) 117.4(3) 1_555 1_555 1_555 yes
C(9) N(6) B(1) 133.2(3) 1_555 1_555 1_555 yes
N(8) N(7) C(10) 105.1(3) 1_555 1_555 1_555 yes
N(7) N(8) C(12) 109.9(3) 1_555 1_555 1_555 yes
N(7) N(8) B(1) 120.7(3) 1_555 1_555 1_555 yes
C(12) N(8) B(1) 126.5(3) 1_555 1_555 1_555 yes
Zn(2) N(9) N(10) 116.9(3) 1_555 1_555 1_555 yes
Zn(2) N(9) C(13) 136.4(3) 1_555 1_555 1_555 yes
N(10) N(9) C(13) 106.6(4) 1_555 1_555 1_555 yes
N(9) N(10) C(15) 108.3(3) 1_555 1_555 1_555 yes
N(9) N(10) B(2) 122.4(3) 1_555 1_555 1_555 yes
C(15) N(10) B(2) 129.3(4) 1_555 1_555 1_555 yes
Zn(2) N(11) N(12) 118.6(3) 1_555 1_555 1_555 yes
Zn(2) N(11) C(16) 132.6(3) 1_555 1_555 1_555 yes
N(12) N(11) C(16) 106.3(3) 1_555 1_555 1_555 yes
N(11) N(12) C(18) 108.6(3) 1_555 1_555 1_555 yes
N(11) N(12) B(2) 119.3(3) 1_555 1_555 1_555 yes
C(18) N(12) B(2) 131.3(3) 1_555 1_555 1_555 yes
Zn(2) N(13) N(14) 121.0(3) 1_555 1_555 1_555 yes
Zn(2) N(13) C(19) 132.6(3) 1_555 1_555 1_555 yes
N(14) N(13) C(19) 106.2(3) 1_555 1_555 1_555 yes
N(13) N(14) C(21) 109.0(3) 1_555 1_555 1_555 yes
N(13) N(14) B(2) 116.7(3) 1_555 1_555 1_555 yes
C(21) N(14) B(2) 133.7(4) 1_555 1_555 1_555 yes
N(16) N(15) C(22) 104.6(5) 1_555 1_555 1_555 yes
N(15) N(16) C(24) 110.0(4) 1_555 1_555 1_555 yes
N(15) N(16) B(2) 120.7(4) 1_555 1_555 1_555 yes
C(24) N(16) B(2) 127.4(4) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 111.1(4) 1_555 1_555 1_555 yes
N(1) C(1) H(1) 124.6(5) 1_555 1_555 1_555 no
C(2) C(1) H(1) 124.3(5) 1_555 1_555 1_555 no
C(1) C(2) C(3) 104.9(4) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 126.9(5) 1_555 1_555 1_555 no
C(3) C(2) H(2) 128.3(5) 1_555 1_555 1_555 no
N(2) C(3) C(2) 108.5(4) 1_555 1_555 1_555 yes
N(2) C(3) H(3) 125.6(5) 1_555 1_555 1_555 no
C(2) C(3) H(3) 125.8(5) 1_555 1_555 1_555 no
N(3) C(4) C(5) 111.1(4) 1_555 1_555 1_555 yes
N(3) C(4) H(4) 124.5(4) 1_555 1_555 1_555 no
C(5) C(4) H(4) 124.4(4) 1_555 1_555 1_555 no
C(4) C(5) C(6) 104.4(4) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 128.3(5) 1_555 1_555 1_555 no
C(6) C(5) H(5) 127.2(5) 1_555 1_555 1_555 no
N(4) C(6) C(5) 109.0(4) 1_555 1_555 1_555 yes
N(4) C(6) H(6) 125.3(4) 1_555 1_555 1_555 no
C(5) C(6) H(6) 125.6(4) 1_555 1_555 1_555 no
N(5) C(7) C(8) 111.0(4) 1_555 1_555 1_555 yes
N(5) C(7) H(7) 124.2(4) 1_555 1_555 1_555 no
C(8) C(7) H(7) 124.7(4) 1_555 1_555 1_555 no
C(7) C(8) C(9) 104.5(4) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 127.4(5) 1_555 1_555 1_555 no
C(9) C(8) H(8) 128.1(5) 1_555 1_555 1_555 no
N(6) C(9) C(8) 109.4(4) 1_555 1_555 1_555 yes
N(6) C(9) H(9) 124.9(4) 1_555 1_555 1_555 no
C(8) C(9) H(9) 125.7(4) 1_555 1_555 1_555 no
N(7) C(10) C(11) 112.2(4) 1_555 1_555 1_555 yes
N(7) C(10) H(10) 123.8(5) 1_555 1_555 1_555 no
C(11) C(10) H(10) 124.1(5) 1_555 1_555 1_555 no
C(10) C(11) C(12) 104.7(4) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 128.0(5) 1_555 1_555 1_555 no
C(12) C(11) H(11) 127.4(5) 1_555 1_555 1_555 no
N(8) C(12) C(11) 108.2(4) 1_555 1_555 1_555 yes
N(8) C(12) H(12) 125.9(4) 1_555 1_555 1_555 no
C(11) C(12) H(12) 125.9(4) 1_555 1_555 1_555 no
N(9) C(13) C(14) 110.9(4) 1_555 1_555 1_555 yes
N(9) C(13) H(13) 124.6(5) 1_555 1_555 1_555 no
C(14) C(13) H(13) 124.4(5) 1_555 1_555 1_555 no
C(13) C(14) C(15) 104.5(4) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 128.2(5) 1_555 1_555 1_555 no
C(15) C(14) H(14) 127.3(5) 1_555 1_555 1_555 no
N(10) C(15) C(14) 109.7(4) 1_555 1_555 1_555 yes
N(10) C(15) H(15) 125.9(5) 1_555 1_555 1_555 no
C(14) C(15) H(15) 124.5(5) 1_555 1_555 1_555 no
N(11) C(16) C(17) 111.3(4) 1_555 1_555 1_555 yes
N(11) C(16) H(16) 124.2(5) 1_555 1_555 1_555 no
C(17) C(16) H(16) 124.5(5) 1_555 1_555 1_555 no
C(16) C(17) C(18) 104.4(4) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 127.0(5) 1_555 1_555 1_555 no
C(18) C(17) H(17) 128.5(5) 1_555 1_555 1_555 no
N(12) C(18) C(17) 109.4(4) 1_555 1_555 1_555 yes
N(12) C(18) H(18) 124.7(5) 1_555 1_555 1_555 no
C(17) C(18) H(18) 125.9(5) 1_555 1_555 1_555 no
N(13) C(19) C(20) 111.1(4) 1_555 1_555 1_555 yes
N(13) C(19) H(19) 124.2(4) 1_555 1_555 1_555 no
C(20) C(19) H(19) 124.7(5) 1_555 1_555 1_555 no
C(19) C(20) C(21) 105.1(4) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 127.4(5) 1_555 1_555 1_555 no
C(21) C(20) H(20) 127.5(5) 1_555 1_555 1_555 no
N(14) C(21) C(20) 108.6(4) 1_555 1_555 1_555 yes
N(14) C(21) H(21) 125.9(5) 1_555 1_555 1_555 no
C(20) C(21) H(21) 125.4(4) 1_555 1_555 1_555 no
N(15) C(22) C(23) 112.2(5) 1_555 1_555 1_555 yes
N(15) C(22) H(22) 122.6(7) 1_555 1_555 1_555 no
C(23) C(22) H(22) 125.2(6) 1_555 1_555 1_555 no
C(22) C(23) C(24) 104.2(5) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 128.3(6) 1_555 1_555 1_555 no
C(24) C(23) H(23) 127.5(7) 1_555 1_555 1_555 no
N(16) C(24) C(23) 109.0(5) 1_555 1_555 1_555 yes
N(16) C(24) H(24) 125.1(5) 1_555 1_555 1_555 no
C(23) C(24) H(24) 125.8(6) 1_555 1_555 1_555 no
N(2) B(1) N(4) 109.5(3) 1_555 1_555 1_555 yes
N(2) B(1) N(6) 106.5(3) 1_555 1_555 1_555 yes
N(2) B(1) N(8) 111.4(3) 1_555 1_555 1_555 yes
N(4) B(1) N(6) 110.0(3) 1_555 1_555 1_555 yes
N(4) B(1) N(8) 107.4(3) 1_555 1_555 1_555 yes
N(6) B(1) N(8) 112.0(3) 1_555 1_555 1_555 yes
N(8) B(2) N(12) 110.1(3) 1_555 1_555 1_555 yes
N(8) B(2) N(14) 109.4(3) 1_555 1_555 1_555 yes
N(8) B(2) N(16) 107.6(4) 1_555 1_555 1_555 yes
N(10) B(2) N(14) 107.5(3) 1_555 1_555 1_555 yes
N(10) B(2) N(16) 109.6(4) 1_555 1_555 1_555 yes
N(12) B(2) N(16) 112.7(4) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn(1) N(1) 2.216(3) 1_555 1_555 yes
Zn(1) N(1) 2.216(3) 1_555 2_757 yes
Zn(1) N(3) 2.078(3) 1_555 1_555 yes
Zn(1) N(3) 2.078(3) 1_555 2_757 yes
Zn(1) N(5) 2.152(3) 1_555 1_555 yes
Zn(1) N(5) 2.152(3) 1_555 2_757 yes
Zn(2) N(9) 2.128(4) 1_555 1_555 yes
Zn(2) N(9) 2.128(4) 1_555 2_666 yes
Zn(2) N(11) 2.159(3) 1_555 1_555 yes
Zn(2) N(11) 2.159(3) 1_555 2_666 yes
Zn(2) N(13) 2.151(3) 1_555 1_555 yes
Zn(2) N(13) 2.151(3) 1_555 2_666 yes
N(1) N(2) 1.361(4) 1_555 1_555 yes
N(1) C(1) 1.324(5) 1_555 1_555 yes
N(2) C(3) 1.361(5) 1_555 1_555 yes
N(2) B(1) 1.534(6) 1_555 1_555 yes
N(3) N(4) 1.365(4) 1_555 1_555 yes
N(3) C(4) 1.322(5) 1_555 1_555 yes
N(4) C(6) 1.339(5) 1_555 1_555 yes
N(4) B(1) 1.553(6) 1_555 1_555 yes
N(5) N(6) 1.356(4) 1_555 1_555 yes
N(5) C(7) 1.326(5) 1_555 1_555 yes
N(6) C(9) 1.344(5) 1_555 1_555 yes
N(6) B(1) 1.554(5) 1_555 1_555 yes
N(7) N(8) 1.361(4) 1_555 1_555 yes
N(7) C(10) 1.330(5) 1_555 1_555 yes
N(8) C(12) 1.367(5) 1_555 1_555 yes
N(8) B(1) 1.519(5) 1_555 1_555 yes
N(9) N(10) 1.362(4) 1_555 1_555 yes
N(9) C(13) 1.323(5) 1_555 1_555 yes
N(10) C(15) 1.342(5) 1_555 1_555 yes
N(10) B(2) 1.544(6) 1_555 1_555 yes
N(11) N(12) 1.364(4) 1_555 1_555 yes
N(11) C(16) 1.318(5) 1_555 1_555 yes
N(12) C(18) 1.347(5) 1_555 1_555 yes
N(12) B(2) 1.541(6) 1_555 1_555 yes
N(13) N(14) 1.373(4) 1_555 1_555 yes
N(13) C(19) 1.318(5) 1_555 1_555 yes
N(14) C(21) 1.346(5) 1_555 1_555 yes
N(14) B(2) 1.546(6) 1_555 1_555 yes
N(15) N(16) 1.358(5) 1_555 1_555 yes
N(15) C(22) 1.335(7) 1_555 1_555 yes
N(16) C(24) 1.355(6) 1_555 1_555 yes
N(16) B(2) 1.526(6) 1_555 1_555 yes
C(1) C(2) 1.384(6) 1_555 1_555 yes
C(1) H(1) 0.97 1_555 1_555 no
C(2) C(3) 1.366(6) 1_555 1_555 yes
C(2) H(2) 0.97 1_555 1_555 no
C(3) H(3) 0.98 1_555 1_555 no
C(4) C(5) 1.379(6) 1_555 1_555 yes
C(4) H(4) 0.97 1_555 1_555 no
C(5) C(6) 1.373(6) 1_555 1_555 yes
C(5) H(5) 0.97 1_555 1_555 no
C(6) H(6) 0.96 1_555 1_555 no
C(7) C(8) 1.376(6) 1_555 1_555 yes
C(7) H(7) 0.97 1_555 1_555 no
C(8) C(9) 1.360(6) 1_555 1_555 yes
C(8) H(8) 0.96 1_555 1_555 no
C(9) H(9) 0.97 1_555 1_555 no
C(10) C(11) 1.386(6) 1_555 1_555 yes
C(10) H(10) 0.98 1_555 1_555 no
C(11) C(12) 1.358(6) 1_555 1_555 yes
C(11) H(11) 0.97 1_555 1_555 no
C(12) H(12) 0.97 1_555 1_555 no
C(13) C(14) 1.378(7) 1_555 1_555 yes
C(13) H(13) 0.97 1_555 1_555 no
C(14) C(15) 1.356(6) 1_555 1_555 yes
C(14) H(14) 0.98 1_555 1_555 no
C(15) H(15) 0.97 1_555 1_555 no
C(16) C(17) 1.383(6) 1_555 1_555 yes
C(16) H(16) 0.97 1_555 1_555 no
C(17) C(18) 1.353(6) 1_555 1_555 yes
C(17) H(17) 0.98 1_555 1_555 no
C(18) H(18) 0.97 1_555 1_555 no
C(19) C(20) 1.383(6) 1_555 1_555 yes
C(19) H(19) 0.98 1_555 1_555 no
C(20) C(21) 1.361(6) 1_555 1_555 yes
C(20) H(20) 0.98 1_555 1_555 no
C(21) H(21) 0.97 1_555 1_555 no
C(22) C(23) 1.387(8) 1_555 1_555 yes
C(22) H(22) 0.98 1_555 1_555 no
C(23) C(24) 1.347(7) 1_555 1_555 yes
C(23) H(23) 0.97 1_555 1_555 no
C(24) H(24) 0.97 1_555 1_555 no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-09T01:35:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-09T06:00:00+03:00
;
 Replaced the '?/fontfamily>' sequence with a backslash symbol ('\')
 in multiple data values.
;
3 'Vaitkus, Antanas' 2022-05-10T12:45:00+03:00
;
 Changed the '_cell_formula_unit_z' data name to '_cell_formula_units_Z'.
;
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_standards_refln_index_h
_diffrn_standards_refln_index_k
_diffrn_standards_refln_index_l
-1 3 0
0 3 -1
-2 3 0
#END Loops that were not found in dictionaries
