#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:55:25 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284910 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569167.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_1569167
loop_
_publ_author_name
'Gupta, Sandeep K.'
'Rao, Shashank V.'
'Demeshko, Serhiy'
'Dechert, Sebastian'
'Bill, Eckhard'
'Atanasov, Mihail'
'Neese, Frank'
'Meyer, Franc'
_publ_section_title
;
 Air-stable four-coordinate cobalt(ii) single-ion magnets: experimental
 and ab initio ligand field analyses of correlations between
 dihedral angles and magnetic anisotropy.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6355
_journal_page_last               6374
_journal_paper_doi               10.1039/d3sc00813d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C52 H48 F20 K2 N4 O16 Zn, 2(C4 H10 O)'
_chemical_formula_sum            'C60 H68 F20 K2 N4 O18 Zn'
_chemical_formula_weight         1656.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-07 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.382(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7537(6)
_cell_length_b                   14.4628(3)
_cell_length_c                   24.8305(7)
_cell_measurement_reflns_used    50226
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.847
_cell_measurement_theta_min      1.728
_cell_volume                     7072.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50226
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.847
_diffrn_reflns_theta_min         1.728
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_correction_T_min  0.5879
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.450
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0944P)²+11.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6621
_reflns_number_total             7506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00813d2.cif
_cod_data_source_block           6-sg40
_cod_depositor_comments
'Adding full bibliography for 1569163--1569167.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1569167
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.778
loop_
_space_group_symop_operation_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_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
Zn1 Zn 0.000000 0.36485(3) 0.250000 0.02440(13) Uani 1 2 d S T P . .
K1 K 0.28357(3) 0.35679(4) 0.21921(3) 0.02809(15) Uani 1 1 d . . . . .
F1 F -0.04025(10) 0.55508(14) 0.17053(8) 0.0437(4) Uani 1 1 d . . . . .
F2 F -0.11942(11) 0.59615(16) 0.06444(10) 0.0589(6) Uani 1 1 d . . . . .
F3 F -0.10802(11) 0.4972(2) -0.02528(8) 0.0613(7) Uani 1 1 d . . . . .
F4 F -0.02018(12) 0.35321(18) -0.00686(8) 0.0579(6) Uani 1 1 d . . . . .
F5 F 0.05480(10) 0.30617(14) 0.09883(8) 0.0434(4) Uani 1 1 d . . . . .
F6 F 0.18860(9) 0.40931(12) 0.39178(8) 0.0368(4) Uani 1 1 d . . . . .
F7 F 0.21123(11) 0.33899(16) 0.49590(8) 0.0482(5) Uani 1 1 d . . . . .
F8 F 0.14520(13) 0.18489(18) 0.51201(8) 0.0586(6) Uani 1 1 d . . . . .
F9 F 0.05469(13) 0.10049(16) 0.42118(10) 0.0567(6) Uani 1 1 d . . . . .
F10 F 0.03198(10) 0.16945(14) 0.31605(8) 0.0418(4) Uani 1 1 d . . . . .
O1 O 0.15189(10) 0.40671(15) 0.18393(9) 0.0326(4) Uani 1 1 d . . . . .
O2 O 0.20332(10) 0.33543(14) 0.29136(8) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.35278(11) 0.49935(15) 0.29282(9) 0.0348(5) Uani 1 1 d . . . . .
O12 O 0.37973(11) 0.31438(16) 0.32903(9) 0.0377(5) Uani 1 1 d . . . . .
O13 O 0.31891(11) 0.17181(15) 0.25214(9) 0.0361(5) Uani 1 1 d . . . . .
O14 O 0.27685(11) 0.20855(15) 0.13580(9) 0.0371(5) Uani 1 1 d . . . . .
O15 O 0.25316(12) 0.39118(16) 0.09935(9) 0.0367(5) Uani 1 1 d . . . . .
O16 O 0.31869(11) 0.53120(15) 0.17398(9) 0.0366(5) Uani 1 1 d . . . . .
N1 N 0.04547(11) 0.40609(16) 0.19452(10) 0.0269(5) Uani 1 1 d . . . . .
N2 N 0.09347(11) 0.32538(16) 0.29467(9) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.11283(14) 0.39004(18) 0.21082(11) 0.0260(5) Uani 1 1 d . . . . .
C2 C 0.14186(13) 0.34751(18) 0.27131(11) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.01231(13) 0.43150(19) 0.13844(11) 0.0269(5) Uani 1 1 d . . . . .
C4 C -0.03402(15) 0.5050(2) 0.12701(13) 0.0326(6) Uani 1 1 d . . . . .
C5 C -0.07436(16) 0.5267(2) 0.07290(14) 0.0394(7) Uani 1 1 d . . . . .
C6 C -0.06916(16) 0.4763(3) 0.02758(13) 0.0432(8) Uani 1 1 d . . . . .
C7 C -0.02424(16) 0.4042(3) 0.03694(13) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.01553(15) 0.3817(2) 0.09160(13) 0.0328(6) Uani 1 1 d . . . . .
C9 C 0.11157(13) 0.28914(19) 0.34976(11) 0.0258(5) Uani 1 1 d . . . . .
C10 C 0.15727(14) 0.3303(2) 0.39701(12) 0.0283(5) Uani 1 1 d . . . . .
C11 C 0.16868(16) 0.2953(2) 0.45113(12) 0.0350(6) Uani 1 1 d . . . . .
C12 C 0.13440(17) 0.2182(2) 0.45934(13) 0.0388(7) Uani 1 1 d . . . . .
C13 C 0.08850(17) 0.1757(2) 0.41366(14) 0.0372(7) Uani 1 1 d . . . . .
C14 C 0.07757(14) 0.2115(2) 0.35992(12) 0.0312(6) Uani 1 1 d . . . . .
C21 C 0.39924(18) 0.4744(2) 0.34634(14) 0.0429(7) Uani 1 1 d . . . . .
H21A H 0.402146 0.524512 0.374179 0.052 Uiso 1 1 calc R U . . .
H21B H 0.444998 0.464770 0.342884 0.052 Uiso 1 1 calc R U . . .
C22 C 0.37487(18) 0.3872(3) 0.36597(14) 0.0423(7) Uani 1 1 d . . . . .
H22A H 0.403051 0.372954 0.405351 0.051 Uiso 1 1 calc R U . . .
H22B H 0.327189 0.394599 0.365289 0.051 Uiso 1 1 calc R U . . .
C23 C 0.36171(18) 0.2275(2) 0.34652(14) 0.0421(7) Uani 1 1 d . . . . .
H23A H 0.314344 0.229379 0.347327 0.050 Uiso 1 1 calc R U . . .
H23B H 0.391876 0.212707 0.385178 0.050 Uiso 1 1 calc R U . . .
C24 C 0.36862(17) 0.1547(2) 0.30537(15) 0.0427(7) Uani 1 1 d . . . . .
H24A H 0.414604 0.157195 0.301449 0.051 Uiso 1 1 calc R U . . .
H24B H 0.361823 0.092538 0.319341 0.051 Uiso 1 1 calc R U . . .
C25 C 0.3175(2) 0.1024(2) 0.21125(16) 0.0465(8) Uani 1 1 d . . . . .
H25A H 0.309761 0.041057 0.225829 0.056 Uiso 1 1 calc R U . . .
H25B H 0.361627 0.100691 0.203738 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2619(2) 0.1236(2) 0.15789(15) 0.0446(8) Uani 1 1 d . . . . .
H26A H 0.258139 0.073518 0.129892 0.054 Uiso 1 1 calc R U . . .
H26B H 0.218147 0.128415 0.165730 0.054 Uiso 1 1 calc R U . . .
C27 C 0.22601(18) 0.2331(2) 0.08461(14) 0.0422(7) Uani 1 1 d . . . . .
H27A H 0.182663 0.245600 0.092000 0.051 Uiso 1 1 calc R U . . .
H27B H 0.218657 0.181702 0.056972 0.051 Uiso 1 1 calc R U . . .
C28 C 0.24903(18) 0.3178(2) 0.06113(13) 0.0394(7) Uani 1 1 d . . . . .
H28A H 0.293999 0.306728 0.056373 0.047 Uiso 1 1 calc R U . . .
H28B H 0.216350 0.333189 0.023586 0.047 Uiso 1 1 calc R U . . .
C29 C 0.27383(17) 0.4748(2) 0.08015(13) 0.0383(7) Uani 1 1 d . . . . .
H29A H 0.243748 0.489542 0.041449 0.046 Uiso 1 1 calc R U . . .
H29B H 0.320937 0.469161 0.079056 0.046 Uiso 1 1 calc R U . . .
C30 C 0.26967(18) 0.5494(2) 0.12064(14) 0.0406(7) Uani 1 1 d . . . . .
H30A H 0.278619 0.610347 0.106249 0.049 Uiso 1 1 calc R U . . .
H30B H 0.223663 0.550757 0.124569 0.049 Uiso 1 1 calc R U . . .
C31 C 0.32042(19) 0.6015(2) 0.21455(14) 0.0410(7) Uani 1 1 d . . . . .
H31A H 0.275845 0.605512 0.221077 0.049 Uiso 1 1 calc R U . . .
H31B H 0.330247 0.662075 0.200307 0.049 Uiso 1 1 calc R U . . .
C32 C 0.37443(19) 0.5781(2) 0.26865(14) 0.0413(7) Uani 1 1 d . . . . .
H32A H 0.417539 0.564359 0.261136 0.050 Uiso 1 1 calc R U . . .
H32B H 0.382123 0.630992 0.295243 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4317(3) 0.3505(4) 0.1849(2) 0.0776(15) Uani 1 1 d . . . . .
H41A H 0.433742 0.307355 0.215832 0.116 Uiso 1 1 calc R U . . .
H41B H 0.387714 0.382134 0.173305 0.116 Uiso 1 1 calc R U . . .
H41C H 0.468184 0.396285 0.197993 0.116 Uiso 1 1 calc R U . . .
C42 C 0.4401(2) 0.2992(3) 0.1363(2) 0.0640(12) Uani 1 1 d . . . . .
H42A H 0.485290 0.269217 0.147264 0.077 Uiso 1 1 calc R U . . .
H42B H 0.405007 0.250383 0.124249 0.077 Uiso 1 1 calc R U . . .
O21 O 0.43375(14) 0.36211(18) 0.09075(12) 0.0522(6) Uani 1 1 d . . . . .
C43 C 0.4411(2) 0.3193(3) 0.0422(2) 0.0599(10) Uani 1 1 d . . . . .
H43A H 0.405127 0.272279 0.027611 0.072 Uiso 1 1 calc R U . . .
H43B H 0.485742 0.288171 0.051650 0.072 Uiso 1 1 calc R U . . .
C44 C 0.4356(3) 0.3926(4) -0.0023(2) 0.0766(14) Uani 1 1 d . . . . .
H44A H 0.438784 0.363661 -0.037038 0.115 Uiso 1 1 calc R U . . .
H44B H 0.472672 0.437294 0.011793 0.115 Uiso 1 1 calc R U . . .
H44C H 0.391964 0.424561 -0.010436 0.115 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N2 Zn1 N2 146.67(14) . 2 ?
N2 Zn1 N1 83.12(9) . . ?
N2 Zn1 N1 106.95(9) 2 . ?
N2 Zn1 N1 106.95(9) . 2 ?
N2 Zn1 N1 83.12(9) 2 2 ?
N1 Zn1 N1 145.14(14) . 2 ?
O1 K1 O2 59.60(6) . . ?
O1 K1 O13 119.49(7) . . ?
O2 K1 O13 82.18(6) . . ?
O1 K1 O11 105.74(7) . . ?
O2 K1 O11 87.17(6) . . ?
O13 K1 O11 118.07(7) . . ?
O1 K1 O15 75.44(6) . . ?
O2 K1 O15 133.88(6) . . ?
O13 K1 O15 114.47(7) . . ?
O11 K1 O15 116.26(7) . . ?
O1 K1 O12 133.76(7) . . ?
O2 K1 O12 75.41(6) . . ?
O13 K1 O12 59.16(7) . . ?
O11 K1 O12 59.10(6) . . ?
O15 K1 O12 150.58(7) . . ?
O1 K1 O16 89.66(6) . . ?
O2 K1 O16 127.06(6) . . ?
O13 K1 O16 148.05(7) . . ?
O11 K1 O16 59.05(6) . . ?
O15 K1 O16 57.23(6) . . ?
O12 K1 O16 111.17(7) . . ?
O1 K1 O14 98.50(7) . . ?
O2 K1 O14 117.32(6) . . ?
O13 K1 O14 57.74(6) . . ?
O11 K1 O14 152.18(6) . . ?
O15 K1 O14 56.97(6) . . ?
O12 K1 O14 111.92(7) . . ?
O16 K1 O14 108.48(6) . . ?
O1 K1 C41 145.21(9) . . ?
O2 K1 C41 155.06(9) . . ?
O13 K1 C41 82.88(11) . . ?
O11 K1 C41 82.40(12) . . ?
O15 K1 C41 70.80(10) . . ?
O12 K1 C41 79.80(10) . . ?
O16 K1 C41 65.18(10) . . ?
O14 K1 C41 69.86(12) . . ?
O1 K1 C1 16.95(6) . . ?
O2 K1 C1 42.86(6) . . ?
O13 K1 C1 108.14(6) . . ?
O11 K1 C1 103.62(6) . . ?
O15 K1 C1 91.53(7) . . ?
O12 K1 C1 117.89(6) . . ?
O16 K1 C1 103.07(6) . . ?
O14 K1 C1 103.52(6) . . ?
C41 K1 C1 162.06(10) . . ?
C1 O1 K1 123.22(18) . . ?
C2 O2 K1 118.24(17) . . ?
C21 O11 C32 112.7(2) . . ?
C21 O11 K1 118.43(18) . . ?
C32 O11 K1 118.29(17) . . ?
C23 O12 C22 112.4(3) . . ?
C23 O12 K1 107.85(17) . . ?
C22 O12 K1 106.44(17) . . ?
C24 O13 C25 112.8(3) . . ?
C24 O13 K1 118.73(18) . . ?
C25 O13 K1 121.14(18) . . ?
C27 O14 C26 111.8(3) . . ?
C27 O14 K1 107.73(18) . . ?
C26 O14 K1 108.98(18) . . ?
C28 O15 C29 112.2(2) . . ?
C28 O15 K1 120.81(18) . . ?
C29 O15 K1 120.25(18) . . ?
C30 O16 C31 112.3(2) . . ?
C30 O16 K1 108.96(18) . . ?
C31 O16 K1 107.21(17) . . ?
C1 N1 C3 119.0(2) . . ?
C1 N1 Zn1 114.44(18) . . ?
C3 N1 Zn1 125.29(18) . . ?
C2 N2 C9 120.2(2) . . ?
C2 N2 Zn1 114.82(17) . . ?
C9 N2 Zn1 124.44(17) . . ?
O1 C1 N1 127.2(3) . . ?
O1 C1 C2 118.8(2) . . ?
N1 C1 C2 114.0(2) . . ?
O1 C1 K1 39.83(14) . . ?
N1 C1 K1 166.44(18) . . ?
C2 C1 K1 79.20(14) . . ?
O2 C2 N2 127.8(2) . . ?
O2 C2 C1 119.0(2) . . ?
N2 C2 C1 113.2(2) . . ?
C8 C3 N1 124.2(3) . . ?
C8 C3 C4 115.8(3) . . ?
N1 C3 C4 119.6(3) . . ?
F1 C4 C5 118.7(3) . . ?
F1 C4 C3 118.7(3) . . ?
C5 C4 C3 122.5(3) . . ?
F2 C5 C6 120.0(3) . . ?
F2 C5 C4 120.2(3) . . ?
C6 C5 C4 119.9(3) . . ?
F3 C6 C7 120.4(3) . . ?
F3 C6 C5 120.2(3) . . ?
C7 C6 C5 119.4(3) . . ?
F4 C7 C6 119.7(3) . . ?
F4 C7 C8 119.7(3) . . ?
C6 C7 C8 120.6(3) . . ?
F5 C8 C7 118.1(3) . . ?
F5 C8 C3 119.9(3) . . ?
C7 C8 C3 121.8(3) . . ?
C10 C9 C14 116.3(2) . . ?
C10 C9 N2 124.5(3) . . ?
C14 C9 N2 118.9(2) . . ?
F6 C10 C11 117.8(3) . . ?
F6 C10 C9 120.4(2) . . ?
C11 C10 C9 121.7(3) . . ?
F7 C11 C12 119.8(3) . . ?
F7 C11 C10 119.9(3) . . ?
C12 C11 C10 120.2(3) . . ?
F8 C12 C11 120.0(3) . . ?
F8 C12 C13 120.2(3) . . ?
C11 C12 C13 119.8(3) . . ?
F9 C13 C12 120.3(3) . . ?
F9 C13 C14 120.3(3) . . ?
C12 C13 C14 119.3(3) . . ?
F10 C14 C13 118.2(3) . . ?
F10 C14 C9 119.1(3) . . ?
C13 C14 C9 122.6(3) . . ?
O11 C21 C22 108.6(3) . . ?
O12 C22 C21 108.3(3) . . ?
O12 C23 C24 108.7(3) . . ?
O13 C24 C23 108.3(3) . . ?
O13 C25 C26 108.9(3) . . ?
O14 C26 C25 108.7(3) . . ?
O14 C27 C28 108.4(3) . . ?
O15 C28 C27 108.3(3) . . ?
O15 C29 C30 107.6(3) . . ?
O16 C30 C29 108.5(3) . . ?
O16 C31 C32 108.6(3) . . ?
O11 C32 C31 108.3(3) . . ?
C42 C41 K1 124.1(3) . . ?
O21 C42 C41 108.8(4) . . ?
C43 O21 C42 113.1(3) . . ?
O21 C43 C44 108.4(4) . . ?
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 N2 1.990(2) . ?
Zn1 N2 1.990(2) 2 ?
Zn1 N1 1.991(2) . ?
Zn1 N1 1.991(2) 2 ?
K1 O1 2.692(2) . ?
K1 O2 2.821(2) . ?
K1 O13 2.826(2) . ?
K1 O11 2.828(2) . ?
K1 O15 2.884(2) . ?
K1 O12 2.892(2) . ?
K1 O16 2.945(2) . ?
K1 O14 2.953(2) . ?
K1 C41 3.441(5) . ?
K1 C1 3.517(3) . ?
F1 C4 1.340(4) . ?
F2 C5 1.343(4) . ?
F3 C6 1.341(3) . ?
F4 C7 1.339(4) . ?
F5 C8 1.341(4) . ?
F6 C10 1.341(3) . ?
F7 C11 1.340(3) . ?
F8 C12 1.344(3) . ?
F9 C13 1.339(4) . ?
F10 C14 1.342(3) . ?
O1 C1 1.226(3) . ?
O2 C2 1.227(3) . ?
O11 C21 1.420(4) . ?
O11 C32 1.425(4) . ?
O12 C23 1.418(4) . ?
O12 C22 1.421(4) . ?
O13 C24 1.418(4) . ?
O13 C25 1.422(4) . ?
O14 C27 1.417(4) . ?
O14 C26 1.418(4) . ?
O15 C28 1.408(4) . ?
O15 C29 1.416(4) . ?
O16 C30 1.417(4) . ?
O16 C31 1.424(4) . ?
N1 C1 1.347(3) . ?
N1 C3 1.394(3) . ?
N2 C2 1.347(4) . ?
N2 C9 1.401(3) . ?
C1 C2 1.558(4) . ?
C3 C8 1.387(4) . ?
C3 C4 1.401(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.374(5) . ?
C6 C7 1.368(5) . ?
C7 C8 1.387(4) . ?
C9 C10 1.389(4) . ?
C9 C14 1.391(4) . ?
C10 C11 1.385(4) . ?
C11 C12 1.373(5) . ?
C12 C13 1.374(5) . ?
C13 C14 1.382(4) . ?
C21 C22 1.496(5) . ?
C23 C24 1.505(5) . ?
C25 C26 1.489(5) . ?
C27 C28 1.498(5) . ?
C29 C30 1.496(5) . ?
C31 C32 1.492(5) . ?
C41 C42 1.475(8) . ?
C42 O21 1.425(5) . ?
O21 C43 1.406(5) . ?
C43 C44 1.508(7) . ?
