#------------------------------------------------------------------------------
#$Date: 2015-09-21 03:43:12 +0300 (Mon, 21 Sep 2015) $
#$Revision: 158197 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020115.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_2020115
loop_
_publ_author_name
'Kim, Young-Inn'
'Song, Young-Kwang'
'Kim, Daeyoung'
'Kang, Sung Kwon'
_publ_section_title
;
 Photoluminescence properties of a cationic trinuclear zinc(II) complex
 with the tetradentate Schiff base ligand
 6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolate
;
_journal_coeditor_code           YO3013
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615017015
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn3 (C14 H13 N2 O)4] (P F6)2, C H4 O'
_chemical_formula_moiety         'C56 H52 N8 O4 Zn3 2+, 2(F6 P -), C H4 O'
_chemical_formula_sum            'C57 H56 F12 N8 O5 P2 Zn3'
_chemical_formula_weight         1419.14
_chemical_name_systematic
;Tetrakis[6-methyl-2-({[(pyridin-2-yl)methyl]imino}methyl)phenolato-1:2κ⁸N,N',O:O;3:2κ⁸N,N',O:O]trizinc(II)
hexafluoridophosphate methanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.460(3)
_cell_length_b                   21.116(4)
_cell_length_c                   19.607(4)
_cell_measurement_reflns_used    3870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.925
_cell_measurement_theta_min      2.295
_cell_volume                     5972(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.1175
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_min         1.710
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.241
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         14777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.2137
_reflns_number_gt                6278
_reflns_number_total             14777
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            yo3013sup1.cif
_cod_data_source_block           I
_cod_database_code               2020115
_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.
;
_shelxl_version_number           .2013
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Zn Zn1 0.79162(5) 0.71368(3) 0.36056(3) 0.03344(19) Uani d 1
N N1 0.8594(4) 0.7172(2) 0.2670(2) 0.0409(13) Uani d 1
C C2 0.9066(5) 0.6691(3) 0.2408(3) 0.0462(17) Uani d 1
H H2 0.9113 0.6313 0.2650 0.055 Uiso calc 1
C C3 0.9480(6) 0.6731(4) 0.1807(4) 0.070(2) Uani d 1
H H3 0.9784 0.6386 0.1632 0.084 Uiso calc 1
C C4 0.9431(7) 0.7297(5) 0.1470(4) 0.087(3) Uani d 1
H H4 0.9710 0.7341 0.1059 0.105 Uiso calc 1
C C5 0.8968(6) 0.7809(4) 0.1733(4) 0.068(2) Uani d 1
H H5 0.8934 0.8197 0.1508 0.082 Uiso calc 1
C C6 0.8552(5) 0.7719(3) 0.2354(3) 0.0441(16) Uani d 1
C C7 0.8027(5) 0.8256(3) 0.2662(3) 0.0514(18) Uani d 1
H H7A 0.8413 0.8632 0.2691 0.062 Uiso calc 1
H H7B 0.7477 0.8352 0.2368 0.062 Uiso calc 1
N N8 0.7755(4) 0.8088(2) 0.3348(2) 0.0383(12) Uani d 1
C C9 0.7697(4) 0.8531(3) 0.3785(3) 0.0459(17) Uani d 1
H H9 0.7801 0.8943 0.3642 0.055 Uiso calc 1
C C10 0.7475(4) 0.8436(3) 0.4502(3) 0.0408(15) Uani d 1
C C11 0.7172(4) 0.7868(3) 0.4774(3) 0.0374(15) Uani d 1
C C12 0.7000(4) 0.7835(3) 0.5475(3) 0.0446(16) Uani d 1
C C13 0.7187(5) 0.8361(4) 0.5876(4) 0.060(2) Uani d 1
H H13 0.7113 0.8335 0.6343 0.072 Uiso calc 1
C C14 0.7479(5) 0.8921(4) 0.5611(4) 0.067(2) Uani d 1
H H14 0.7570 0.9273 0.5894 0.080 Uiso calc 1
C C15 0.7637(5) 0.8967(3) 0.4932(4) 0.059(2) Uani d 1
H H15 0.7850 0.9344 0.4756 0.071 Uiso calc 1
O O16 0.7004(3) 0.73561(18) 0.43802(18) 0.0349(9) Uani d 1
C C17 0.6688(5) 0.7203(3) 0.5761(3) 0.0561(19) Uani d 1
H H17A 0.6138 0.7062 0.5503 0.084 Uiso calc 1
H H17B 0.6560 0.7256 0.6231 0.084 Uiso calc 1
H H17C 0.7171 0.6895 0.5728 0.084 Uiso calc 1
N N18 0.9189(3) 0.7242(2) 0.4238(2) 0.0366(12) Uani d 1
C C19 0.9728(5) 0.7759(3) 0.4317(3) 0.0486(17) Uani d 1
H H19 0.9548 0.8119 0.4069 0.058 Uiso calc 1
C C20 1.0527(4) 0.7793(3) 0.4737(3) 0.0424(16) Uani d 1
H H20 1.0891 0.8157 0.4766 0.051 Uiso calc 1
C C21 1.0759(5) 0.7256(3) 0.5114(3) 0.0498(18) Uani d 1
H H21 1.1279 0.7255 0.5421 0.060 Uiso calc 1
C C22 1.0221(5) 0.6730(3) 0.5033(3) 0.0495(18) Uani d 1
H H22 1.0389 0.6366 0.5279 0.059 Uiso calc 1
C C23 0.9438(4) 0.6722(3) 0.4596(3) 0.0366(15) Uani d 1
C C24 0.8856(4) 0.6143(3) 0.4497(3) 0.0401(15) Uani d 1
H H24A 0.9252 0.5780 0.4433 0.048 Uiso calc 1
H H24B 0.8525 0.6069 0.4903 0.048 Uiso calc 1
N N25 0.8189(3) 0.6207(2) 0.3904(2) 0.0365(12) Uani d 1
C C26 0.7952(4) 0.5727(3) 0.3540(3) 0.0420(16) Uani d 1
H H26 0.8262 0.5350 0.3648 0.050 Uiso calc 1
C C27 0.7254(4) 0.5708(3) 0.2980(3) 0.0387(15) Uani d 1
C C28 0.6581(4) 0.6191(3) 0.2840(3) 0.0338(14) Uani d 1
C C29 0.5852(4) 0.6098(3) 0.2337(3) 0.0383(15) Uani d 1
C C30 0.5828(5) 0.5544(3) 0.1966(3) 0.0491(18) Uani d 1
H H30 0.5352 0.5485 0.1628 0.059 Uiso calc 1
C C31 0.6483(6) 0.5070(3) 0.2076(3) 0.0545(19) Uani d 1
H H31 0.6446 0.4701 0.1817 0.065 Uiso calc 1
C C32 0.7188(5) 0.5153(3) 0.2574(3) 0.0462(17) Uani d 1
H H32 0.7633 0.4837 0.2646 0.055 Uiso calc 1
O O33 0.6623(3) 0.67419(18) 0.31933(18) 0.0346(10) Uani d 1
C C34 0.5140(5) 0.6611(3) 0.2214(3) 0.0531(19) Uani d 1
H H34A 0.4637 0.6457 0.1914 0.080 Uiso calc 1
H H34B 0.5419 0.6970 0.2009 0.080 Uiso calc 1
H H34C 0.4908 0.6735 0.2642 0.080 Uiso calc 1
Zn Zn2 0.58596(5) 0.70283(3) 0.39106(3) 0.03423(19) Uani d 1
Zn Zn3 0.37979(5) 0.71103(3) 0.42360(3) 0.0355(2) Uani d 1
N N35 0.3122(3) 0.6627(2) 0.5047(2) 0.0381(12) Uani d 1
C C36 0.2519(4) 0.6139(3) 0.4966(3) 0.0433(16) Uani d 1
H H36 0.2398 0.5968 0.4532 0.052 Uiso calc 1
C C37 0.2082(5) 0.5889(3) 0.5499(4) 0.0507(18) Uani d 1
H H37 0.1683 0.5546 0.5428 0.061 Uiso calc 1
C C38 0.2231(5) 0.6144(3) 0.6139(4) 0.0543(19) Uani d 1
H H38 0.1916 0.5989 0.6501 0.065 Uiso calc 1
C C39 0.2852(5) 0.6631(3) 0.6237(3) 0.0487(17) Uani d 1
H H39 0.2973 0.6806 0.6669 0.058 Uiso calc 1
C C40 0.3299(4) 0.6859(3) 0.5680(3) 0.0392(15) Uani d 1
C C41 0.4020(5) 0.7362(3) 0.5766(3) 0.0457(17) Uani d 1
H H41A 0.3791 0.7700 0.6044 0.055 Uiso calc 1
H H41B 0.4569 0.7186 0.6009 0.055 Uiso calc 1
N N42 0.4278(3) 0.7628(2) 0.5115(2) 0.0373(12) Uani d 1
C C43 0.4673(4) 0.8177(3) 0.5139(3) 0.0401(15) Uani d 1
H H43 0.4765 0.8366 0.5567 0.048 Uiso calc 1
C C44 0.4990(4) 0.8527(3) 0.4556(3) 0.0364(14) Uani d 1
C C45 0.5049(4) 0.8253(3) 0.3902(3) 0.0336(14) Uani d 1
C C46 0.5371(5) 0.8629(3) 0.3380(3) 0.0455(16) Uani d 1
C C47 0.5639(5) 0.9250(3) 0.3506(4) 0.0513(18) Uani d 1
H H47 0.5851 0.9496 0.3155 0.062 Uiso calc 1
C C48 0.5592(5) 0.9510(3) 0.4161(4) 0.0499(18) Uani d 1
H H48 0.5781 0.9925 0.4248 0.060 Uiso calc 1
C C49 0.5266(4) 0.9146(3) 0.4670(3) 0.0445(16) Uani d 1
H H49 0.5230 0.9319 0.5103 0.053 Uiso calc 1
O O50 0.4841(3) 0.76417(18) 0.37719(19) 0.0351(9) Uani d 1
C C51 0.5446(6) 0.8336(3) 0.2678(3) 0.059(2) Uani d 1
H H51A 0.5810 0.7957 0.2721 0.089 Uiso calc 1
H H51B 0.5738 0.8632 0.2389 0.089 Uiso calc 1
H H51C 0.4837 0.8236 0.2480 0.089 Uiso calc 1
N N52 0.2718(3) 0.7736(2) 0.3802(3) 0.0409(13) Uani d 1
C C53 0.2604(5) 0.8345(3) 0.3977(4) 0.0476(17) Uani d 1
H H53 0.2959 0.8512 0.4348 0.057 Uiso calc 1
C C54 0.1962(5) 0.8734(4) 0.3610(4) 0.060(2) Uani d 1
H H54 0.1902 0.9157 0.3729 0.072 Uiso calc 1
C C55 0.1417(6) 0.8480(4) 0.3068(4) 0.065(2) Uani d 1
H H55 0.0974 0.8728 0.2827 0.079 Uiso calc 1
C C56 0.1538(5) 0.7856(4) 0.2892(4) 0.063(2) Uani d 1
H H56 0.1194 0.7680 0.2522 0.076 Uiso calc 1
C C57 0.2188(5) 0.7491(3) 0.3280(3) 0.0444(16) Uani d 1
C C58 0.2323(5) 0.6803(4) 0.3123(4) 0.067(2) Uani d 1
H H58A 0.1798 0.6565 0.3269 0.081 Uiso calc 1
H H58B 0.2338 0.6751 0.2632 0.081 Uiso calc 1
N N59 0.3177(4) 0.6545(3) 0.3458(3) 0.0457(14) Uani d 1
C C60 0.3370(5) 0.5974(3) 0.3312(3) 0.0463(17) Uani d 1
H H60 0.2974 0.5774 0.2986 0.056 Uiso calc 1
C C61 0.4145(5) 0.5607(3) 0.3603(3) 0.0437(16) Uani d 1
C C62 0.4864(5) 0.5839(3) 0.4052(3) 0.0397(15) Uani d 1
C C63 0.5581(5) 0.5435(3) 0.4317(3) 0.0425(16) Uani d 1
C C64 0.5545(5) 0.4795(3) 0.4124(4) 0.059(2) Uani d 1
H H64 0.6004 0.4519 0.4299 0.071 Uiso calc 1
C C65 0.4842(6) 0.4568(3) 0.3680(4) 0.068(2) Uani d 1
H H65 0.4845 0.4144 0.3551 0.082 Uiso calc 1
C C66 0.4143(5) 0.4951(3) 0.3425(3) 0.0547(19) Uani d 1
H H66 0.3666 0.4786 0.3135 0.066 Uiso calc 1
O O67 0.4918(3) 0.64598(18) 0.42335(19) 0.0380(10) Uani d 1
C C68 0.6329(5) 0.5674(3) 0.4809(4) 0.0551(19) Uani d 1
H H68A 0.6636 0.6024 0.4609 0.083 Uiso calc 1
H H68B 0.6768 0.5342 0.4916 0.083 Uiso calc 1
H H68C 0.6064 0.5811 0.5220 0.083 Uiso calc 1
P P69 0.23276(15) 0.60244(10) 0.10196(11) 0.0597(6) Uani d 1
F F70 0.2366(4) 0.5326(3) 0.1279(4) 0.155(3) Uani d 1
F F71 0.2338(4) 0.6694(2) 0.0648(4) 0.121(2) Uani d 1
F F72 0.1475(5) 0.6126(4) 0.1376(5) 0.211(4) Uani d 1
F F73 0.3280(5) 0.5925(3) 0.0692(4) 0.158(3) Uani d 1
F F74 0.2923(6) 0.6305(5) 0.1620(3) 0.198(4) Uani d 1
F F75 0.1769(7) 0.5775(4) 0.0397(3) 0.204(4) Uani d 1
P P76 0.06957(15) 0.48600(10) 0.35167(10) 0.0575(5) Uani d 1
F F77 0.0108(5) 0.4809(3) 0.4135(4) 0.184(4) Uani d 1
F F78 0.1364(4) 0.4333(3) 0.3850(3) 0.127(2) Uani d 1
F F79 0.0009(5) 0.5335(4) 0.3191(4) 0.183(4) Uani d 1
F F80 0.1226(5) 0.4857(4) 0.2868(3) 0.146(3) Uani d 1
F F81 0.0150(6) 0.4296(4) 0.3190(5) 0.209(4) Uani d 1
F F82 0.1303(8) 0.5347(4) 0.3815(5) 0.252(5) Uani d 1
O O83 0.0362(7) 0.4363(4) 0.1470(4) 0.129(3) Uani d 1
H H83 0.0480 0.4596 0.1799 0.194 Uiso calc 1
C C84 0.0020(8) 0.4727(6) 0.0906(7) 0.160(6) Uani d 1
H H84A -0.0438 0.5018 0.1048 0.240 Uiso calc 1
H H84B -0.0256 0.4452 0.0558 0.240 Uiso calc 1
H H84C 0.0520 0.4957 0.0726 0.240 Uiso calc 1
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'
Zn Zn 0.2839 1.4301 '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'
P P 0.1023 0.0942 '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_publ_flag
N25 Zn1 N8 175.0(2) ?
N25 Zn1 O16 96.87(17) y
N8 Zn1 O16 84.17(17) y
N25 Zn1 N1 100.63(19) y
N8 Zn1 N1 79.0(2) y
O16 Zn1 N1 161.17(18) ?
N25 Zn1 O33 83.27(18) y
N8 Zn1 O33 101.73(18) y
O16 Zn1 O33 77.71(14) y
N1 Zn1 O33 97.42(17) y
N25 Zn1 N18 78.33(19) ?
N8 Zn1 N18 96.7(2) ?
O16 Zn1 N18 96.50(16) ?
N1 Zn1 N18 93.81(19) y
O33 Zn1 N18 159.93(17) ?
N25 Zn1 Zn2 92.41(14) ?
N8 Zn1 Zn2 91.47(14) ?
O16 Zn1 Zn2 39.14(10) ?
N1 Zn1 Zn2 132.39(14) ?
O33 Zn1 Zn2 38.69(10) ?
N18 Zn1 Zn2 133.75(13) ?
C6 N1 C2 119.5(5) ?
C6 N1 Zn1 115.2(4) ?
C2 N1 Zn1 125.2(4) ?
N1 C2 C3 123.3(7) ?
N1 C2 H2 118.3 ?
C3 C2 H2 118.3 ?
C2 C3 C4 117.6(7) ?
C2 C3 H3 121.2 ?
C4 C3 H3 121.2 ?
C3 C4 C5 120.7(7) ?
C3 C4 H4 119.7 ?
C5 C4 H4 119.7 ?
C4 C5 C6 117.6(7) ?
C4 C5 H5 121.2 ?
C6 C5 H5 121.2 ?
N1 C6 C5 121.3(7) ?
N1 C6 C7 118.7(5) ?
C5 C6 C7 120.0(6) ?
N8 C7 C6 110.9(5) ?
N8 C7 H7A 109.5 ?
C6 C7 H7A 109.5 ?
N8 C7 H7B 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 108.0 ?
C9 N8 C7 118.1(5) ?
C9 N8 Zn1 123.9(4) ?
C7 N8 Zn1 115.0(4) ?
N8 C9 C10 124.6(6) ?
N8 C9 H9 117.7 ?
C10 C9 H9 117.7 ?
C11 C10 C15 119.8(6) ?
C11 C10 C9 125.1(5) ?
C15 C10 C9 115.0(6) ?
O16 C11 C10 121.4(5) ?
O16 C11 C12 118.9(6) ?
C10 C11 C12 119.6(6) ?
C13 C12 C11 118.4(7) ?
C13 C12 C17 123.1(6) ?
C11 C12 C17 118.4(6) ?
C14 C13 C12 122.2(7) ?
C14 C13 H13 118.9 ?
C12 C13 H13 118.9 ?
C15 C14 C13 120.4(7) ?
C15 C14 H14 119.8 ?
C13 C14 H14 119.8 ?
C14 C15 C10 119.6(7) ?
C14 C15 H15 120.2 ?
C10 C15 H15 120.2 ?
C11 O16 Zn2 131.8(4) ?
C11 O16 Zn1 119.4(4) ?
Zn2 O16 Zn1 97.62(15) ?
C12 C17 H17A 109.5 ?
C12 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C12 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C23 N18 C19 118.3(6) ?
C23 N18 Zn1 113.9(4) ?
C19 N18 Zn1 127.9(4) ?
N18 C19 C20 124.6(6) ?
N18 C19 H19 117.7 ?
C20 C19 H19 117.7 ?
C19 C20 C21 116.1(6) ?
C19 C20 H20 121.9 ?
C21 C20 H20 121.9 ?
C22 C21 C20 119.5(6) ?
C22 C21 H21 120.2 ?
C20 C21 H21 120.2 ?
C21 C22 C23 121.6(7) ?
C21 C22 H22 119.2 ?
C23 C22 H22 119.2 ?
N18 C23 C22 119.8(6) ?
N18 C23 C24 118.4(6) ?
C22 C23 C24 121.8(6) ?
N25 C24 C23 111.3(5) ?
N25 C24 H24A 109.4 ?
C23 C24 H24A 109.4 ?
N25 C24 H24B 109.4 ?
C23 C24 H24B 109.4 ?
H24A C24 H24B 108.0 ?
C26 N25 C24 120.5(5) ?
C26 N25 Zn1 123.9(4) ?
C24 N25 Zn1 114.4(4) ?
N25 C26 C27 126.6(6) ?
N25 C26 H26 116.7 ?
C27 C26 H26 116.7 ?
C32 C27 C28 117.8(6) ?
C32 C27 C26 117.9(6) ?
C28 C27 C26 124.1(5) ?
O33 C28 C29 118.9(5) ?
O33 C28 C27 120.8(5) ?
C29 C28 C27 120.3(5) ?
C30 C29 C28 118.6(6) ?
C30 C29 C34 122.4(6) ?
C28 C29 C34 118.9(5) ?
C29 C30 C31 122.6(7) ?
C29 C30 H30 118.7 ?
C31 C30 H30 118.7 ?
C32 C31 C30 119.1(6) ?
C32 C31 H31 120.5 ?
C30 C31 H31 120.5 ?
C31 C32 C27 121.5(6) ?
C31 C32 H32 119.3 ?
C27 C32 H32 119.3 ?
C28 O33 Zn2 129.1(3) ?
C28 O33 Zn1 122.1(4) ?
Zn2 O33 Zn1 97.47(16) ?
C29 C34 H34A 109.5 ?
C29 C34 H34B 109.5 ?
H34A C34 H34B 109.5 ?
C29 C34 H34C 109.5 ?
H34A C34 H34C 109.5 ?
H34B C34 H34C 109.5 ?
O33 Zn2 O67 119.14(16) y
O33 Zn2 O16 86.94(16) y
O67 Zn2 O16 130.43(16) y
O33 Zn2 O50 124.23(16) ?
O67 Zn2 O50 85.26(16) y
O16 Zn2 O50 115.57(17) ?
O33 Zn2 Zn1 43.84(12) ?
O67 Zn2 Zn1 144.30(12) ?
O16 Zn2 Zn1 43.25(11) ?
O50 Zn2 Zn1 130.38(12) ?
O33 Zn2 Zn3 140.33(12) ?
O67 Zn2 Zn3 42.69(11) ?
O16 Zn2 Zn3 132.53(11) ?
O50 Zn2 Zn3 43.02(11) ?
Zn1 Zn2 Zn3 172.50(3) ?
N59 Zn3 N42 171.5(2) ?
N59 Zn3 O67 85.28(19) ?
N42 Zn3 O67 97.42(17) ?
N59 Zn3 O50 105.67(18) y
N42 Zn3 O50 82.80(17) ?
O67 Zn3 O50 77.13(15) y
N59 Zn3 N52 78.6(2) ?
N42 Zn3 N52 100.97(19) ?
O67 Zn3 N52 156.86(17) ?
O50 Zn3 N52 91.31(17) y
N59 Zn3 N35 94.2(2) ?
N42 Zn3 N35 77.63(19) ?
O67 Zn3 N35 94.59(17) y
O50 Zn3 N35 157.60(17) ?
N52 Zn3 N35 102.94(19) y
N59 Zn3 Zn2 100.88(15) ?
N42 Zn3 Zn2 86.06(13) ?
O67 Zn3 Zn2 38.56(11) ?
O50 Zn3 Zn2 38.96(10) ?
N52 Zn3 Zn2 128.97(13) ?
N35 Zn3 Zn2 127.74(14) ?
C40 N35 C36 117.8(5) ?
C40 N35 Zn3 116.0(4) ?
C36 N35 Zn3 126.2(4) ?
N35 C36 C37 122.3(6) ?
N35 C36 H36 118.8 ?
C37 C36 H36 118.8 ?
C36 C37 C38 119.9(7) ?
C36 C37 H37 120.1 ?
C38 C37 H37 120.1 ?
C37 C38 C39 119.0(6) ?
C37 C38 H38 120.5 ?
C39 C38 H38 120.5 ?
C38 C39 C40 119.0(7) ?
C38 C39 H39 120.5 ?
C40 C39 H39 120.5 ?
N35 C40 C39 122.0(6) ?
N35 C40 C41 116.8(5) ?
C39 C40 C41 121.2(6) ?
N42 C41 C40 113.2(5) ?
N42 C41 H41A 108.9 ?
C40 C41 H41A 108.9 ?
N42 C41 H41B 108.9 ?
C40 C41 H41B 108.9 ?
H41A C41 H41B 107.8 ?
C43 N42 C41 116.8(5) ?
C43 N42 Zn3 127.7(4) ?
C41 N42 Zn3 115.0(4) ?
N42 C43 C44 126.0(6) ?
N42 C43 H43 117.0 ?
C44 C43 H43 117.0 ?
C49 C44 C45 120.0(6) ?
C49 C44 C43 117.0(6) ?
C45 C44 C43 122.9(5) ?
O50 C45 C46 119.1(5) ?
O50 C45 C44 122.5(5) ?
C46 C45 C44 118.4(5) ?
C47 C46 C45 120.6(6) ?
C47 C46 C51 120.7(6) ?
C45 C46 C51 118.7(6) ?
C46 C47 C48 120.2(6) ?
C46 C47 H47 119.9 ?
C48 C47 H47 119.9 ?
C49 C48 C47 119.3(6) ?
C49 C48 H48 120.3 ?
C47 C48 H48 120.3 ?
C48 C49 C44 121.5(6) ?
C48 C49 H49 119.2 ?
C44 C49 H49 119.2 ?
C45 O50 Zn2 116.7(3) ?
C45 O50 Zn3 125.4(3) ?
Zn2 O50 Zn3 98.02(16) ?
C46 C51 H51A 109.5 ?
C46 C51 H51B 109.5 ?
H51A C51 H51B 109.5 ?
C46 C51 H51C 109.5 ?
H51A C51 H51C 109.5 ?
H51B C51 H51C 109.5 ?
C57 N52 C53 119.4(6) ?
C57 N52 Zn3 114.9(4) ?
C53 N52 Zn3 125.4(4) ?
N52 C53 C54 121.3(7) ?
N52 C53 H53 119.4 ?
C54 C53 H53 119.4 ?
C55 C54 C53 119.3(7) ?
C55 C54 H54 120.4 ?
C53 C54 H54 120.4 ?
C56 C55 C54 119.1(7) ?
C56 C55 H55 120.5 ?
C54 C55 H55 120.5 ?
C55 C56 C57 118.9(7) ?
C55 C56 H56 120.5 ?
C57 C56 H56 120.5 ?
N52 C57 C56 122.0(7) ?
N52 C57 C58 117.1(6) ?
C56 C57 C58 120.9(7) ?
N59 C58 C57 112.7(6) ?
N59 C58 H58A 109.0 ?
C57 C58 H58A 109.0 ?
N59 C58 H58B 109.0 ?
C57 C58 H58B 109.0 ?
H58A C58 H58B 107.8 ?
C60 N59 C58 116.3(6) ?
C60 N59 Zn3 128.0(5) ?
C58 N59 Zn3 114.9(4) ?
N59 C60 C61 126.4(6) ?
N59 C60 H60 116.8 ?
C61 C60 H60 116.8 ?
C62 C61 C66 118.8(7) ?
C62 C61 C60 125.5(6) ?
C66 C61 C60 115.7(6) ?
O67 C62 C61 121.9(6) ?
O67 C62 C63 117.3(6) ?
C61 C62 C63 120.8(6) ?
C64 C63 C62 118.0(7) ?
C64 C63 C68 121.0(6) ?
C62 C63 C68 120.9(6) ?
C65 C64 C63 121.1(7) ?
C65 C64 H64 119.4 ?
C63 C64 H64 119.4 ?
C66 C65 C64 121.5(7) ?
C66 C65 H65 119.3 ?
C64 C65 H65 119.3 ?
C65 C66 C61 119.8(7) ?
C65 C66 H66 120.1 ?
C61 C66 H66 120.1 ?
C62 O67 Zn2 122.4(3) ?
C62 O67 Zn3 126.5(4) ?
Zn2 O67 Zn3 98.75(17) ?
C63 C68 H68A 109.5 ?
C63 C68 H68B 109.5 ?
H68A C68 H68B 109.5 ?
C63 C68 H68C 109.5 ?
H68A C68 H68C 109.5 ?
H68B C68 H68C 109.5 ?
F72 P69 F75 90.9(6) ?
F72 P69 F74 91.3(5) ?
F75 P69 F74 176.4(4) ?
F72 P69 F70 89.7(4) ?
F75 P69 F70 86.5(4) ?
F74 P69 F70 96.3(5) ?
F72 P69 F73 175.7(5) ?
F75 P69 F73 93.3(5) ?
F74 P69 F73 84.5(5) ?
F70 P69 F73 89.7(3) ?
F72 P69 F71 97.0(5) ?
F75 P69 F71 87.9(4) ?
F74 P69 F71 89.1(4) ?
F70 P69 F71 171.2(4) ?
F73 P69 F71 84.0(3) ?
F82 P76 F79 93.4(6) ?
F82 P76 F80 90.8(5) ?
F79 P76 F80 90.2(4) ?
F82 P76 F77 94.9(6) ?
F79 P76 F77 89.8(3) ?
F80 P76 F77 174.4(5) ?
F82 P76 F81 173.5(7) ?
F79 P76 F81 92.0(5) ?
F80 P76 F81 85.6(5) ?
F77 P76 F81 88.8(5) ?
F82 P76 F78 89.9(5) ?
F79 P76 F78 176.5(5) ?
F80 P76 F78 90.8(3) ?
F77 P76 F78 88.9(3) ?
F81 P76 F78 84.8(4) ?
C84 O83 H83 109.5 ?
O83 C84 H84A 109.5 ?
O83 C84 H84B 109.5 ?
H84A C84 H84B 109.5 ?
O83 C84 H84C 109.5 ?
H84A C84 H84C 109.5 ?
H84B C84 H84C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N25 2.078(5) y
Zn1 N8 2.080(5) y
Zn1 O16 2.131(4) y
Zn1 N1 2.141(5) y
Zn1 O33 2.153(4) y
Zn1 N18 2.158(5) y
Zn1 Zn2 3.0826(12) y
N1 C6 1.310(7) ?
N1 C2 1.345(8) ?
C2 C3 1.362(9) ?
C2 H2 0.9300 ?
C3 C4 1.365(11) ?
C3 H3 0.9300 ?
C4 C5 1.390(11) ?
C4 H4 0.9300 ?
C5 C6 1.407(9) ?
C5 H5 0.9300 ?
C6 C7 1.514(9) ?
C7 N8 1.472(7) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
N8 C9 1.275(7) ?
C9 C10 1.477(9) ?
C9 H9 0.9300 ?
C10 C11 1.397(8) ?
C10 C15 1.413(9) ?
C11 O16 1.340(7) ?
C11 C12 1.415(8) ?
C12 C13 1.376(9) ?
C12 C17 1.528(9) ?
C13 C14 1.371(10) ?
C13 H13 0.9300 ?
C14 C15 1.369(10) ?
C14 H14 0.9300 ?
C15 H15 0.9300 ?
Zn2 O16 1.963(4) y
C17 H17A 0.9600 ?
C17 H17B 0.9600 ?
C17 H17C 0.9600 ?
N18 C23 1.339(7) ?
N18 C19 1.345(8) ?
C19 C20 1.372(9) ?
C19 H19 0.9300 ?
C20 C21 1.382(9) ?
C20 H20 0.9300 ?
C21 C22 1.360(9) ?
C21 H21 0.9300 ?
C22 C23 1.371(9) ?
C22 H22 0.9300 ?
C23 C24 1.489(8) ?
C24 N25 1.464(7) ?
C24 H24A 0.9700 ?
C24 H24B 0.9700 ?
N25 C26 1.273(7) ?
C26 C27 1.441(9) ?
C26 H26 0.9300 ?
C27 C32 1.415(8) ?
C27 C28 1.424(8) ?
C28 O33 1.354(6) ?
C28 C29 1.405(8) ?
C29 C30 1.377(8) ?
C29 C34 1.503(9) ?
C30 C31 1.384(9) ?
C30 H30 0.9300 ?
C31 C32 1.372(10) ?
C31 H31 0.9300 ?
C32 H32 0.9300 ?
Zn2 O33 1.944(4) y
C34 H34A 0.9600 ?
C34 H34B 0.9600 ?
C34 H34C 0.9600 ?
Zn2 O67 1.953(4) y
Zn2 O50 1.966(4) y
Zn2 Zn3 3.0967(12) y
Zn3 N59 2.090(5) y
Zn3 N42 2.117(5) y
Zn3 O67 2.124(4) y
Zn3 O50 2.134(4) y
Zn3 N52 2.173(5) y
Zn3 N35 2.178(5) y
N35 C40 1.342(7) ?
N35 C36 1.351(8) ?
C36 C37 1.365(9) ?
C36 H36 0.9300 ?
C37 C38 1.367(9) ?
C37 H37 0.9300 ?
C38 C39 1.369(9) ?
C38 H38 0.9300 ?
C39 C40 1.394(8) ?
C39 H39 0.9300 ?
C40 C41 1.490(9) ?
C41 N42 1.465(7) ?
C41 H41A 0.9700 ?
C41 H41B 0.9700 ?
N42 C43 1.291(7) ?
C43 C44 1.463(8) ?
C43 H43 0.9300 ?
C44 C49 1.379(8) ?
C44 C45 1.414(8) ?
C45 O50 1.346(7) ?
C45 C46 1.401(8) ?
C46 C47 1.386(9) ?
C46 C51 1.519(8) ?
C47 C48 1.402(9) ?
C47 H47 0.9300 ?
C48 C49 1.371(8) ?
C48 H48 0.9300 ?
C49 H49 0.9300 ?
C51 H51A 0.9600 ?
C51 H51B 0.9600 ?
C51 H51C 0.9600 ?
N52 C57 1.339(8) ?
N52 C53 1.344(8) ?
C53 C54 1.400(9) ?
C53 H53 0.9300 ?
C54 C55 1.385(11) ?
C54 H54 0.9300 ?
C55 C56 1.377(10) ?
C55 H55 0.9300 ?
C56 C57 1.398(9) ?
C56 H56 0.9300 ?
C57 C58 1.501(10) ?
C58 N59 1.464(8) ?
C58 H58A 0.9700 ?
C58 H58B 0.9700 ?
N59 C60 1.273(8) ?
C60 C61 1.447(9) ?
C60 H60 0.9300 ?
C61 C62 1.402(9) ?
C61 C66 1.430(9) ?
C62 O67 1.359(7) ?
C62 C63 1.414(9) ?
C63 C64 1.402(9) ?
C63 C68 1.487(9) ?
C64 C65 1.378(10) ?
C64 H64 0.9300 ?
C65 C66 1.361(10) ?
C65 H65 0.9300 ?
C66 H66 0.9300 ?
C68 H68A 0.9600 ?
C68 H68B 0.9600 ?
C68 H68C 0.9600 ?
P69 F72 1.475(6) ?
P69 F75 1.511(6) ?
P69 F74 1.528(6) ?
P69 F70 1.560(6) ?
P69 F73 1.573(6) ?
P69 F71 1.592(6) ?
P76 F82 1.448(6) ?
P76 F79 1.520(6) ?
P76 F80 1.531(5) ?
P76 F77 1.532(5) ?
P76 F81 1.543(7) ?
P76 F78 1.584(6) ?
O83 C84 1.407(11) ?
O83 H83 0.8200 ?
C84 H84A 0.9600 ?
C84 H84B 0.9600 ?
C84 H84C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O83 H83 F80 . 0.82 2.35 3.112(10) 154
C36 H36 F82 . 0.93 2.43 3.230(10) 145
C41 H41A F71 4_576 0.97 2.53 3.140(9) 121
C58 H58B F74 . 0.97 2.40 3.302(11) 154

_cod_database_fobs_code 2020115
