#------------------------------------------------------------------------------
#$Date: 2025-05-13 04:50:58 +0300 (Tue, 13 May 2025) $
#$Revision: 299628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/28/2312842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312842
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Le, Phuong H.'
'Brannan, E. J.'
'Gannon, Paige M.'
'Krajewski, Sebastian'
'Kaminsky, Werner'
'Xiao, Dianne J.'
_publ_section_title
;
 Synthesis and crystal structures of a family of bimetallic complexes with
 phenyl-substituted bridging tetraoxolene ligands.
;
_journal_coeditor_code           QF3068
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625003584
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Zn2 (C18 H10 O4) (C18 H18 N4)2] (B F4)2, 0.892C2 H3 N, 0.108C4 H10 O'
_chemical_formula_moiety
'C54 H46 N8 O4 Zn2 2+, 2(B F4 -), 0.892(C2 H3 N), 0.108(C4 H10 O)'
_chemical_formula_sum            'C56.22 H49.75 B2 F8 N8.89 O4.11 Zn2'
_chemical_formula_weight         1220.02
_chemical_name_systematic
;(μ₂-3,6-Dioxo-2,5-diphenylcyclohexa-1,4-diene-1,4-diolato)bis[{tris[(pyridin-2-yl)methyl]amine}zinc(II)]
bis(tetrafluoroborate)--acetonitrile--diethyl ether (1/0.9/0.1)
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2022-07-28T14:56:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                101.725(3)
_cell_angle_beta                 105.794(3)
_cell_angle_gamma                101.012(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9172(7)
_cell_length_b                   11.0896(7)
_cell_length_c                   12.1795(8)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     1340.94(15)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.060362
_diffrn_orient_matrix_UB_12      -0.032097
_diffrn_orient_matrix_UB_13      -0.083839
_diffrn_orient_matrix_UB_21      0.062478
_diffrn_orient_matrix_UB_22      0.059004
_diffrn_orient_matrix_UB_23      -0.024362
_diffrn_orient_matrix_UB_31      0.046684
_diffrn_orient_matrix_UB_32      -0.067767
_diffrn_orient_matrix_UB_33      -0.015218
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13338
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_min         1.805
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6735
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0318P)²+0.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.07
_reflns_Friedel_coverage         0
_reflns_number_gt                6444
_reflns_number_total             6735
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3068sup1.cif
_cod_data_source_block           Zn2TPA2Ph2dhbqBF42
_cod_database_code               2312842
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.908
_shelx_shelxl_version_number     2014/7
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.20598(13) 0.54132(12) 0.10900(12) 0.0191(2) Uani 1 1 d . . . . .
H1A H 0.232 0.4689 0.1363 0.023 Uiso 1 1 calc R U . . .
H1B H 0.1717 0.5148 0.0213 0.023 Uiso 1 1 calc R U . . .
C2 C 0.09926(12) 0.57412(12) 0.15682(11) 0.0167(2) Uani 1 1 d . . . . .
C3 C 0.01684(14) 0.48546(13) 0.18793(13) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.0289 0.4022 0.1835 0.026 Uiso 1 1 calc R U . . .
C4 C -0.08357(14) 0.52002(14) 0.22564(13) 0.0236(3) Uani 1 1 d . . . . .
H4 H -0.1415 0.4606 0.2471 0.028 Uiso 1 1 calc R U . . .
C5 C -0.09824(14) 0.64198(14) 0.23161(13) 0.0242(3) Uani 1 1 d . . . . .
H5 H -0.1667 0.6679 0.2565 0.029 Uiso 1 1 calc R U . . .
C6 C -0.01106(13) 0.72533(13) 0.20051(13) 0.0220(3) Uani 1 1 d . . . . .
H6 H -0.0202 0.8096 0.2056 0.026 Uiso 1 1 calc R U . . .
C7 C 0.40599(13) 0.66336(13) 0.27084(11) 0.0190(2) Uani 1 1 d . . . . .
H7A H 0.4995 0.695 0.2773 0.023 Uiso 1 1 calc R U . . .
H7B H 0.3944 0.5777 0.2849 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3968(3) 0.7320(3) 0.4775(2) 0.0229(3) Uani 0.892(3) 1 d D . P A 1
H9 H 0.4237 0.6591 0.4938 0.028 Uiso 0.892(3) 1 calc R U P A 1
C10 C 0.3778(3) 0.8200(3) 0.5650(3) 0.0300(5) Uani 0.892(3) 1 d D . P A 1
H10 H 0.3903 0.8079 0.6419 0.036 Uiso 0.892(3) 1 calc R U P A 1
C11 C 0.3402(3) 0.9264(3) 0.5389(3) 0.0288(5) Uani 0.892(3) 1 d D . P A 1
H11 H 0.3292 0.9897 0.5983 0.035 Uiso 0.892(3) 1 calc R U P A 1
C12 C 0.3190(2) 0.9384(3) 0.4252(3) 0.0215(3) Uani 0.892(3) 1 d D . P A 1
H12 H 0.2918 1.0103 0.4067 0.026 Uiso 0.892(3) 1 calc R U P A 1
C8 C 0.37624(12) 0.75137(12) 0.36565(11) 0.0159(2) Uani 1 1 d D . . . .
N3 N 0.33567(11) 0.85179(10) 0.33967(9) 0.0157(2) Uani 1 1 d D . . . .
C9B C 0.3896(17) 0.722(2) 0.4725(16) 0.0229(3) Uani 0.108(3) 1 d D . P A 2
H9B H 0.4187 0.6494 0.4867 0.028 Uiso 0.108(3) 1 calc R U P A 2
C10B C 0.359(3) 0.802(3) 0.558(2) 0.0300(5) Uani 0.108(3) 1 d D . P A 2
H10B H 0.3667 0.785 0.6325 0.036 Uiso 0.108(3) 1 calc R U P A 2
C11B C 0.317(3) 0.905(3) 0.533(2) 0.0288(5) Uani 0.108(3) 1 d D . P A 2
H11B H 0.2953 0.9611 0.5906 0.035 Uiso 0.108(3) 1 calc R U P A 2
C12B C 0.3061(16) 0.929(2) 0.424(2) 0.0215(3) Uani 0.108(3) 1 d D . P A 2
H12B H 0.277 1.0007 0.4081 0.026 Uiso 0.108(3) 1 calc R U P A 2
C13 C 0.39964(12) 0.65042(12) 0.06705(11) 0.0157(2) Uani 1 1 d . . . . .
H13A H 0.3397 0.623 -0.0159 0.019 Uiso 1 1 calc R U . . .
H13B H 0.4546 0.5895 0.0775 0.019 Uiso 1 1 calc R U . . .
C14 C 0.48650(12) 0.78297(12) 0.09290(10) 0.0145(2) Uani 1 1 d . . . . .
C15 C 0.61370(13) 0.80499(13) 0.08780(11) 0.0192(2) Uani 1 1 d . . . . .
H15 H 0.6512 0.736 0.0696 0.023 Uiso 1 1 calc R U . . .
C16 C 0.68524(13) 0.92977(14) 0.10978(12) 0.0209(3) Uani 1 1 d . . . . .
H16 H 0.7727 0.9472 0.1067 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62873(13) 1.02881(13) 0.13625(11) 0.0187(2) Uani 1 1 d . . . . .
H17 H 0.6759 1.1149 0.1506 0.022 Uiso 1 1 calc R U . . .
C18 C 0.50186(12) 0.99935(12) 0.14126(10) 0.0154(2) Uani 1 1 d . . . . .
H18 H 0.4626 1.0668 0.16 0.019 Uiso 1 1 calc R U . . .
C19 C 0.06548(11) 0.90091(10) -0.01878(10) 0.0109(2) Uani 1 1 d . . . . .
C20 C 0.10185(11) 1.00013(11) 0.10127(10) 0.0114(2) Uani 1 1 d . . . . .
C21 C 0.03649(11) 1.09545(10) 0.11716(10) 0.0113(2) Uani 1 1 d . . . . .
C22 C 0.07635(12) 1.19010(11) 0.23442(10) 0.0128(2) Uani 1 1 d . . . . .
C23 C 0.20797(12) 1.25997(12) 0.28990(11) 0.0179(2) Uani 1 1 d . . . . .
H23 H 0.2719 1.2463 0.2526 0.022 Uiso 1 1 calc R U . . .
C24 C 0.24589(14) 1.34908(13) 0.39906(13) 0.0238(3) Uani 1 1 d . . . . .
H24 H 0.3355 1.3962 0.4357 0.029 Uiso 1 1 calc R U . . .
C25 C 0.15393(15) 1.36982(14) 0.45508(12) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.1804 1.4305 0.53 0.032 Uiso 1 1 calc R U . . .
C26 C 0.02328(15) 1.30140(14) 0.40089(12) 0.0251(3) Uani 1 1 d . . . . .
H26 H -0.0403 1.3155 0.4385 0.03 Uiso 1 1 calc R U . . .
C27 C -0.01505(13) 1.21208(12) 0.29144(11) 0.0181(2) Uani 1 1 d . . . . .
H27 H -0.1049 1.1654 0.2551 0.022 Uiso 1 1 calc R U . . .
N1 N 0.32200(10) 0.65150(10) 0.14916(9) 0.01378(19) Uani 1 1 d . . . . .
N2 N 0.08588(10) 0.69266(10) 0.16350(10) 0.0167(2) Uani 1 1 d . . . . .
N4 N 0.43229(10) 0.87888(10) 0.12060(9) 0.01344(19) Uani 1 1 d . . . . .
O1 O 0.13171(8) 0.82023(8) -0.02084(7) 0.01348(16) Uani 1 1 d . . . . .
O2 O 0.19365(9) 0.98736(8) 0.18393(8) 0.01525(17) Uani 1 1 d . . . . .
B1 B 0.5541(2) 0.4112(2) 0.2310(2) 0.0179(4) Uani 0.892(3) 1 d D U P A 1
F1 F 0.5475(6) 0.4337(5) 0.3450(3) 0.0285(4) Uani 0.892(3) 1 d D U P A 1
F2 F 0.61843(17) 0.31570(15) 0.21068(14) 0.0312(3) Uani 0.892(3) 1 d D U P A 1
F3 F 0.42782(10) 0.37521(12) 0.15042(9) 0.0310(3) Uani 0.892(3) 1 d D U P A 1
F4 F 0.62347(14) 0.52260(15) 0.21670(16) 0.0330(4) Uani 0.892(3) 1 d D U P A 1
B1B B 0.5592(18) 0.3869(19) 0.2406(19) 0.031(4) Uani 0.108(3) 1 d D U P A 2
F1B F 0.546(5) 0.443(4) 0.348(3) 0.0285(4) Uani 0.108(3) 1 d D U P A 2
F2B F 0.6653(13) 0.3350(13) 0.2580(14) 0.035(3) Uani 0.108(3) 1 d D U P A 2
F3B F 0.4426(11) 0.2930(15) 0.1770(11) 0.059(4) Uani 0.108(3) 1 d D U P A 2
F4B F 0.5778(17) 0.4763(15) 0.1783(13) 0.043(3) Uani 0.108(3) 1 d D U P A 2
Zn1 Zn 0.25271(2) 0.82562(2) 0.15287(2) 0.01181(5) Uani 1 1 d . . . B 2
C28 C 1.045(2) 1.042(2) 0.5454(16) 0.091(4) Uani 0.4461(17) 1 d . U P A -1
H28A H 1.0891 1.1113 0.5202 0.137 Uiso 0.4461(17) 1 d R U P A -1
H28B H 1.1085 0.9961 0.578 0.137 Uiso 0.4461(17) 1 d R U P A -1
H28C H 1.0083 1.0764 0.6062 0.137 Uiso 0.4461(17) 1 d R U P A -1
C29 C 0.929(3) 0.953(2) 0.441(2) 0.111(3) Uani 0.4461(17) 1 d . U P A -1
N5 N 0.8514(10) 0.8970(8) 0.3657(6) 0.137(3) Uani 0.4461(17) 1 d . U P A -1
C30 C 0.946(4) 0.868(3) 0.427(3) 0.116(5) Uani 0.0539(17) 1 d D U P A -2
H30A H 0.9897 0.8039 0.4555 0.139 Uiso 0.0539(17) 1 calc R U P A -2
H30B H 0.9441 0.86 0.3445 0.139 Uiso 0.0539(17) 1 calc R U P A -2
C31 C 0.803(4) 0.836(4) 0.430(4) 0.105(6) Uani 0.0539(17) 1 d D U P A -2
H31A H 0.756 0.7493 0.3793 0.157 Uiso 0.0539(17) 1 calc R U P A -2
H31B H 0.8038 0.8408 0.5112 0.157 Uiso 0.0539(17) 1 calc R U P A -2
H31C H 0.7581 0.897 0.4001 0.157 Uiso 0.0539(17) 1 calc R U P A -2
O3 O 1.023(4) 0.993(3) 0.499(3) 0.111(4) Uani 0.0539(17) 1 d D U P A -2
C32 C 1.157(4) 1.023(4) 0.497(4) 0.110(5) Uani 0.0539(17) 1 d D U P A -2
H32A H 1.1563 1.0169 0.4146 0.132 Uiso 0.0539(17) 1 calc R U P A -2
H32B H 1.202 0.9606 0.5258 0.132 Uiso 0.0539(17) 1 calc R U P A -2
C33 C 1.236(4) 1.162(4) 0.578(4) 0.105(6) Uani 0.0539(17) 1 d D U P A -2
H33A H 1.326 1.1809 0.5752 0.157 Uiso 0.0539(17) 1 calc R U P A -2
H33B H 1.1918 1.2245 0.5486 0.157 Uiso 0.0539(17) 1 calc R U P A -2
H33C H 1.2374 1.1683 0.6596 0.157 Uiso 0.0539(17) 1 calc R U P A -2
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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
N1 C1 C2 110.83(10) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C3 121.96(12) . . ?
N2 C2 C1 116.02(11) . . ?
C3 C2 C1 121.98(12) . . ?
C2 C3 C4 119.01(12) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 119.11(13) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 118.41(13) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N2 C6 C5 122.91(13) . . ?
N2 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
N1 C7 C8 113.80(10) . . ?
N1 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.0(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N3 C12 C11 122.2(3) . . ?
N3 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N3 C8 C9B 124.4(14) . . ?
N3 C8 C9 121.63(19) . . ?
N3 C8 C7 117.52(11) . . ?
C9B C8 C7 118.1(13) . . ?
C9 C8 C7 120.76(19) . . ?
C8 N3 C12 119.17(19) . . ?
C8 N3 C12B 117.3(14) . . ?
C8 N3 Zn1 112.77(8) . . ?
C12B N3 Zn1 124.9(13) . . ?
C10B C9B C8 118(2) . . ?
C10B C9B H9B 121.2 . . ?
C8 C9B H9B 121.2 . . ?
C9B C10B C11B 119(2) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C10B C11B C12B 120(2) . . ?
C10B C11B H11B 120 . . ?
C12B C11B H11B 120 . . ?
N3 C12B C11B 122(2) . . ?
N3 C12B H12B 119.2 . . ?
C11B C12B H12B 119.2 . . ?
N1 C13 C14 108.88(10) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N4 C14 C15 121.81(12) . . ?
N4 C14 C13 115.68(11) . . ?
C15 C14 C13 122.51(11) . . ?
C14 C15 C16 118.63(12) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.69(12) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 118.32(12) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
N4 C18 C17 122.29(12) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
O1 C19 C21 124.31(11) . 2_575 ?
O1 C19 C20 115.53(10) . . ?
C21 C19 C20 120.16(10) 2_575 . ?
O2 C20 C21 122.95(11) . . ?
O2 C20 C19 115.02(10) . . ?
C21 C20 C19 122.03(10) . . ?
C20 C21 C19 117.81(10) . 2_575 ?
C20 C21 C22 120.03(10) . . ?
C19 C21 C22 122.15(10) 2_575 . ?
C27 C22 C23 118.39(11) . . ?
C27 C22 C21 121.46(11) . . ?
C23 C22 C21 120.15(11) . . ?
C24 C23 C22 120.52(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.52(13) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.48(13) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.14(13) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.95(12) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C1 N1 C13 113.22(10) . . ?
C1 N1 C7 111.20(10) . . ?
C13 N1 C7 111.14(10) . . ?
C1 N1 Zn1 108.25(7) . . ?
C13 N1 Zn1 105.12(7) . . ?
C7 N1 Zn1 107.53(7) . . ?
C2 N2 C6 118.59(11) . . ?
C2 N2 Zn1 114.68(8) . . ?
C6 N2 Zn1 125.06(9) . . ?
C18 N4 C14 119.23(11) . . ?
C18 N4 Zn1 125.01(9) . . ?
C14 N4 Zn1 115.09(8) . . ?
C19 O1 Zn1 112.78(7) . . ?
C20 O2 Zn1 117.08(8) . . ?
F1 B1 F3 109.5(3) . . ?
F1 B1 F4 109.4(3) . . ?
F3 B1 F4 108.60(17) . . ?
F1 B1 F2 110.1(3) . . ?
F3 B1 F2 110.08(18) . . ?
F4 B1 F2 109.18(17) . . ?
F2B B1B F4B 108.3(15) . . ?
F2B B1B F1B 111(2) . . ?
F4B B1B F1B 110(2) . . ?
F2B B1B F3B 110.7(15) . . ?
F4B B1B F3B 109.6(16) . . ?
F1B B1B F3B 107(2) . . ?
O2 Zn1 N4 105.38(4) . . ?
O2 Zn1 N3 90.30(4) . . ?
N4 Zn1 N3 96.69(4) . . ?
O2 Zn1 O1 77.63(3) . . ?
N4 Zn1 O1 94.90(4) . . ?
N3 Zn1 O1 165.13(4) . . ?
O2 Zn1 N2 99.25(4) . . ?
N4 Zn1 N2 155.22(4) . . ?
N3 Zn1 N2 85.75(4) . . ?
O1 Zn1 N2 87.63(4) . . ?
O2 Zn1 N1 170.84(4) . . ?
N4 Zn1 N1 78.09(4) . . ?
N3 Zn1 N1 80.82(4) . . ?
O1 Zn1 N1 110.77(3) . . ?
N2 Zn1 N1 77.97(4) . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 111.9 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 107.1 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C28 176(2) . . ?
O3 C30 C31 113.6(13) . . ?
O3 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
O3 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O3 C32 113.6(17) . . ?
O3 C32 C33 110.7(19) . . ?
O3 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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
C1 N1 1.4714(16) . ?
C1 C2 1.5080(18) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 N2 1.3389(16) . ?
C2 C3 1.3852(18) . ?
C3 C4 1.386(2) . ?
C3 H3 0.95 . ?
C4 C5 1.382(2) . ?
C4 H4 0.95 . ?
C5 C6 1.3806(19) . ?
C5 H5 0.95 . ?
C6 N2 1.3395(17) . ?
C6 H6 0.95 . ?
C7 N1 1.4795(15) . ?
C7 C8 1.5028(17) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C9 C10 1.380(3) . ?
C9 C8 1.387(3) . ?
C9 H9 0.95 . ?
C10 C11 1.389(3) . ?
C10 H10 0.95 . ?
C11 C12 1.379(3) . ?
C11 H11 0.95 . ?
C12 N3 1.343(2) . ?
C12 H12 0.95 . ?
C8 N3 1.3386(16) . ?
C8 C9B 1.382(17) . ?
N3 C12B 1.348(17) . ?
N3 Zn1 2.1425(10) . ?
C9B C10B 1.377(17) . ?
C9B H9B 0.95 . ?
C10B C11B 1.378(17) . ?
C10B H10B 0.95 . ?
C11B C12B 1.379(17) . ?
C11B H11B 0.95 . ?
C12B H12B 0.95 . ?
C13 N1 1.4762(15) . ?
C13 C14 1.5087(17) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 N4 1.3411(16) . ?
C14 C15 1.3840(17) . ?
C15 C16 1.3854(19) . ?
C15 H15 0.95 . ?
C16 C17 1.383(2) . ?
C16 H16 0.95 . ?
C17 C18 1.3821(18) . ?
C17 H17 0.95 . ?
C18 N4 1.3405(16) . ?
C18 H18 0.95 . ?
C19 O1 1.2538(14) . ?
C19 C21 1.4097(15) 2_575 ?
C19 C20 1.5392(16) . ?
C20 O2 1.2653(14) . ?
C20 C21 1.3943(16) . ?
C21 C19 1.4097(15) 2_575 ?
C21 C22 1.4862(15) . ?
C22 C27 1.3924(17) . ?
C22 C23 1.3982(16) . ?
C23 C24 1.3877(18) . ?
C23 H23 0.95 . ?
C24 C25 1.387(2) . ?
C24 H24 0.95 . ?
C25 C26 1.384(2) . ?
C25 H25 0.95 . ?
C26 C27 1.3909(18) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
N1 Zn1 2.2010(10) . ?
N2 Zn1 2.1652(11) . ?
N4 Zn1 2.1019(11) . ?
O1 Zn1 2.1497(8) . ?
O2 Zn1 2.0186(9) . ?
B1 F1 1.384(3) . ?
B1 F3 1.385(2) . ?
B1 F4 1.389(2) . ?
B1 F2 1.396(2) . ?
B1B F2B 1.375(17) . ?
B1B F4B 1.383(17) . ?
B1B F1B 1.386(17) . ?
B1B F3B 1.390(17) . ?
C28 C29 1.521(12) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 N5 1.05(3) . ?
C30 O3 1.440(5) . ?
C30 C31 1.544(5) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
O3 C32 1.45(2) . ?
C32 C33 1.58(2) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?

_cod_database_fobs_code 2312842
