#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306467.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_4306467
loop_
_publ_author_name
'Theresa M. McCormick'
'Suning Wang'
_publ_section_title
;
Racemic Atropisomeric N,N-Chelate Ligands for Recognizing Chiral
Carboxylates via Zn(II) Coordination: Structure, Fluorescence, and Circular
Dichroism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10017
_journal_page_last               10024
_journal_paper_doi               10.1021/ic801269z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H26 F6 N4 O4 Zn'
_chemical_formula_weight         830.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.1930(10)
_cell_angle_beta                 100.6520(10)
_cell_angle_gamma                99.6660(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6357(8)
_cell_length_b                   12.5165(9)
_cell_length_c                   13.8985(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1778.3(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.8011
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0343
_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)+(0.0400P)²+0.9062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                6626
_reflns_number_total             7966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801269z_si_002.cif
_cod_data_source_block           tm98c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306467
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20512(2) -0.217024(17) -0.274527(16) 0.02375(7) Uani 1 1 d . . .
N1 N 0.04422(15) -0.28243(12) -0.38306(11) 0.0230(3) Uani 1 1 d . . .
N2 N -0.15276(16) -0.12961(13) -0.26152(11) 0.0259(3) Uani 1 1 d . . .
N3 N 0.11637(15) -0.48223(12) -0.12090(11) 0.0223(3) Uani 1 1 d . . .
N4 N 0.27875(15) -0.22082(12) -0.12681(11) 0.0231(3) Uani 1 1 d . . .
O1 O 0.20351(14) -0.06043(11) -0.28825(10) 0.0308(3) Uani 1 1 d . . .
O2 O 0.41923(15) 0.00626(13) -0.24673(12) 0.0437(4) Uani 1 1 d . . .
O3 O 0.28121(17) -0.42247(13) -0.30138(12) 0.0443(4) Uani 1 1 d . . .
O4 O 0.35047(14) -0.25415(12) -0.33453(11) 0.0344(3) Uani 1 1 d . . .
F1 F 0.48401(17) -0.48918(14) -0.35437(17) 0.0856(6) Uani 1 1 d . . .
F2 F 0.58535(14) -0.32500(14) -0.31882(14) 0.0653(4) Uani 1 1 d . . .
F3 F 0.4656(2) -0.3750(3) -0.46079(13) 0.1246(11) Uani 1 1 d . . .
F4 F 0.3739(16) 0.1722(10) -0.3427(15) 0.063(5) Uani 0.33 1 d P . .
F4A F 0.3856(15) 0.2039(9) -0.295(2) 0.098(7) Uani 0.33 1 d P . .
F4B F 0.201(2) 0.1679(11) -0.2512(16) 0.081(4) Uani 0.33 1 d P . .
F5 F 0.279(2) 0.1879(12) -0.2302(9) 0.069(4) Uani 0.33 1 d P . .
F5A F 0.1650(18) 0.1366(14) -0.3322(15) 0.064(6) Uani 0.33 1 d P . .
F5B F 0.336(2) 0.1969(15) -0.2292(16) 0.090(6) Uani 0.33 1 d P . .
F6 F 0.1698(17) 0.1175(11) -0.3711(16) 0.045(4) Uani 0.33 1 d P . .
F6A F 0.217(2) 0.1144(10) -0.3957(9) 0.091(8) Uani 0.33 1 d P . .
F6B F 0.344(2) 0.1461(14) -0.3815(12) 0.062(4) Uani 0.33 1 d P . .
C1 C -0.1096(2) -0.00665(16) -0.38247(15) 0.0320(4) Uani 1 1 d . . .
H1A H -0.0246 -0.0188 -0.3738 0.038 Uiso 1 1 calc R . .
C2 C -0.1521(2) 0.06303(17) -0.44881(16) 0.0376(5) Uani 1 1 d . . .
H2A H -0.0958 0.0965 -0.4856 0.045 Uiso 1 1 calc R . .
C3 C -0.2779(2) 0.08269(18) -0.46014(16) 0.0389(5) Uani 1 1 d . . .
H3A H -0.3061 0.1290 -0.5047 0.047 Uiso 1 1 calc R . .
C4 C -0.3611(2) 0.03362(18) -0.40543(16) 0.0372(5) Uani 1 1 d . . .
H4A H -0.4448 0.0485 -0.4120 0.045 Uiso 1 1 calc R . .
C5 C -0.3215(2) -0.03803(17) -0.34037(16) 0.0325(4) Uani 1 1 d . . .
H5A H -0.3786 -0.0724 -0.3045 0.039 Uiso 1 1 calc R . .
C6 C -0.19518(19) -0.05743(15) -0.32983(14) 0.0270(4) Uani 1 1 d . . .
C7 C -0.08748(17) -0.21441(15) -0.27958(13) 0.0230(4) Uani 1 1 d . . .
C8 C -0.04732(17) -0.25624(15) -0.19325(13) 0.0229(4) Uani 1 1 d . . .
C9 C -0.08458(18) -0.19140(15) -0.11604(13) 0.0242(4) Uani 1 1 d . . .
C10 C -0.0691(2) -0.19351(17) -0.01427(14) 0.0311(4) Uani 1 1 d . . .
H10A H -0.0274 -0.2449 0.0162 0.037 Uiso 1 1 calc R . .
C11 C -0.1167(2) -0.11819(19) 0.03988(16) 0.0384(5) Uani 1 1 d . . .
H11A H -0.1062 -0.1182 0.1078 0.046 Uiso 1 1 calc R . .
C12 C -0.1811(2) -0.04114(19) -0.00559(17) 0.0404(5) Uani 1 1 d . . .
H12A H -0.2126 0.0087 0.0329 0.049 Uiso 1 1 calc R . .
C13 C -0.1986(2) -0.03763(17) -0.10567(16) 0.0355(5) Uani 1 1 d . . .
H13A H -0.2411 0.0137 -0.1355 0.043 Uiso 1 1 calc R . .
C14 C -0.15010(19) -0.11435(16) -0.16092(14) 0.0275(4) Uani 1 1 d . . .
C15 C 0.0577(2) -0.33772(15) -0.46700(14) 0.0275(4) Uani 1 1 d . . .
H15A H 0.1388 -0.3541 -0.4709 0.033 Uiso 1 1 calc R . .
C16 C -0.0434(2) -0.37122(16) -0.54756(14) 0.0305(4) Uani 1 1 d . . .
H16A H -0.0313 -0.4115 -0.6036 0.037 Uiso 1 1 calc R . .
C17 C -0.1631(2) -0.34368(16) -0.54322(14) 0.0306(4) Uani 1 1 d . . .
H17A H -0.2320 -0.3632 -0.5973 0.037 Uiso 1 1 calc R . .
C18 C -0.17886(19) -0.28695(16) -0.45773(14) 0.0285(4) Uani 1 1 d . . .
H18A H -0.2585 -0.2673 -0.4538 0.034 Uiso 1 1 calc R . .
C19 C -0.07500(18) -0.25942(14) -0.37767(13) 0.0230(4) Uani 1 1 d . . .
C20 C 0.3058(2) 0.01206(16) -0.27734(14) 0.0293(4) Uani 1 1 d . . .
C21 C 0.2810(2) 0.12379(17) -0.30637(17) 0.0375(5) Uani 1 1 d . . .
C22 C 0.2243(2) -0.54020(17) 0.03038(15) 0.0320(4) Uani 1 1 d . . .
H22A H 0.1646 -0.5139 0.0630 0.038 Uiso 1 1 calc R . .
C23 C 0.3192(2) -0.58921(19) 0.08079(16) 0.0400(5) Uani 1 1 d . . .
H23A H 0.3244 -0.5951 0.1476 0.048 Uiso 1 1 calc R . .
C24 C 0.4062(2) -0.62931(18) 0.03182(18) 0.0425(6) Uani 1 1 d . . .
H24A H 0.4699 -0.6627 0.0654 0.051 Uiso 1 1 calc R . .
C25 C 0.3987(2) -0.61992(19) -0.06732(18) 0.0436(6) Uani 1 1 d . . .
H25A H 0.4573 -0.6474 -0.1002 0.052 Uiso 1 1 calc R . .
C26 C 0.3049(2) -0.57006(17) -0.11821(15) 0.0328(4) Uani 1 1 d . . .
H26A H 0.3003 -0.5634 -0.1848 0.039 Uiso 1 1 calc R . .
C27 C 0.21822(18) -0.53032(14) -0.06841(14) 0.0236(4) Uani 1 1 d . . .
C28 C 0.11166(17) -0.37206(14) -0.12141(13) 0.0212(4) Uani 1 1 d . . .
C29 C 0.00056(17) -0.35935(15) -0.18405(13) 0.0216(4) Uani 1 1 d . . .
C30 C -0.06738(18) -0.46750(15) -0.22660(13) 0.0228(4) Uani 1 1 d . . .
C31 C -0.18670(19) -0.50951(17) -0.29158(14) 0.0290(4) Uani 1 1 d . . .
H31A H -0.2380 -0.4627 -0.3199 0.035 Uiso 1 1 calc R . .
C32 C -0.2268(2) -0.62112(18) -0.31282(15) 0.0357(5) Uani 1 1 d . . .
H32A H -0.3065 -0.6495 -0.3550 0.043 Uiso 1 1 calc R . .
C33 C -0.1494(2) -0.69288(17) -0.27184(15) 0.0342(5) Uani 1 1 d . . .
H33A H -0.1786 -0.7678 -0.2878 0.041 Uiso 1 1 calc R . .
C34 C -0.0313(2) -0.65453(16) -0.20854(13) 0.0277(4) Uani 1 1 d . . .
H34A H 0.0204 -0.7020 -0.1820 0.033 Uiso 1 1 calc R . .
C35 C 0.00772(18) -0.54130(15) -0.18593(13) 0.0225(4) Uani 1 1 d . . .
C36 C 0.22114(17) -0.28676(14) -0.06889(13) 0.0223(4) Uani 1 1 d . . .
C37 C 0.26632(19) -0.27454(16) 0.03257(14) 0.0279(4) Uani 1 1 d . . .
H37A H 0.2226 -0.3177 0.0716 0.034 Uiso 1 1 calc R . .
C38 C 0.3765(2) -0.19803(16) 0.07517(15) 0.0308(4) Uani 1 1 d . . .
H38A H 0.4068 -0.1877 0.1432 0.037 Uiso 1 1 calc R . .
C39 C 0.4407(2) -0.13745(16) 0.01517(15) 0.0327(5) Uani 1 1 d . . .
H39A H 0.5186 -0.0892 0.0415 0.039 Uiso 1 1 calc R . .
C40 C 0.3884(2) -0.14889(15) -0.08468(15) 0.0297(4) Uani 1 1 d . . .
H40A H 0.4305 -0.1053 -0.1243 0.036 Uiso 1 1 calc R . .
C41 C 0.3561(2) -0.35395(18) -0.32960(14) 0.0311(4) Uani 1 1 d . . .
C42 C 0.4733(3) -0.3866(2) -0.36746(18) 0.0508(7) 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'
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'
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
O4 Zn1 O1 106.11(6) . . ?
O4 Zn1 N1 102.53(6) . . ?
O1 Zn1 N1 97.57(6) . . ?
O4 Zn1 N4 101.09(6) . . ?
O1 Zn1 N4 105.34(6) . . ?
N1 Zn1 N4 140.81(6) . . ?
C15 N1 C19 118.14(16) . . ?
C15 N1 Zn1 120.23(13) . . ?
C19 N1 Zn1 121.10(12) . . ?
C14 N2 C7 107.81(15) . . ?
C14 N2 C6 124.73(16) . . ?
C7 N2 C6 126.61(16) . . ?
C35 N3 C28 107.97(14) . . ?
C35 N3 C27 124.02(15) . . ?
C28 N3 C27 127.89(15) . . ?
C40 N4 C36 118.15(16) . . ?
C40 N4 Zn1 117.20(13) . . ?
C36 N4 Zn1 124.57(12) . . ?
C20 O1 Zn1 123.74(13) . . ?
C41 O4 Zn1 109.53(13) . . ?
F6B F4 F4A 160(4) . . ?
F6B F4 C21 85(3) . . ?
F4A F4 C21 78.7(16) . . ?
F6B F4 F6A 42(3) . . ?
F4A F4 F6A 117.3(18) . . ?
C21 F4 F6A 48.6(6) . . ?
F6B F4 F5B 134(3) . . ?
F4A F4 F5B 28.9(15) . . ?
C21 F4 F5B 49.8(7) . . ?
F6A F4 F5B 92.3(8) . . ?
F4 F4A F5B 133(2) . . ?
F4 F4A F6B 9.3(18) . . ?
F5B F4A F6B 126(2) . . ?
F4 F4A C21 69.3(12) . . ?
F5B F4A C21 63.8(12) . . ?
F6B F4A C21 62.1(10) . . ?
F4 F4A F5 119.3(16) . . ?
F5B F4A F5 17.7(9) . . ?
F6B F4A F5 111.0(16) . . ?
C21 F4A F5 51.2(7) . . ?
F5 F4B F5A 118.8(14) . . ?
F5 F4B F5B 8.3(15) . . ?
F5A F4B F5B 110.5(15) . . ?
F5 F4B C21 64.4(10) . . ?
F5A F4B C21 58.9(9) . . ?
F5B F4B C21 56.6(9) . . ?
F5 F4B F6 110.9(16) . . ?
F5A F4B F6 8.5(14) . . ?
F5B F4B F6 102.6(15) . . ?
C21 F4B F6 50.4(8) . . ?
F5B F5 F4B 160(3) . . ?
F5B F5 C21 81(2) . . ?
F4B F5 C21 80.3(11) . . ?
F5B F5 F4A 35(3) . . ?
F4B F5 F4A 125.7(15) . . ?
C21 F5 F4A 55.2(6) . . ?
F5B F5 F5A 124(3) . . ?
F4B F5 F5A 36.1(10) . . ?
C21 F5 F5A 48.1(7) . . ?
F4A F5 F5A 90.1(10) . . ?
F6 F5A F4B 155(4) . . ?
F6 F5A F6A 23(3) . . ?
F4B F5A F6A 133.5(18) . . ?
F6 F5A C21 84(4) . . ?
F4B F5A C21 71.0(10) . . ?
F6A F5A C21 64.1(11) . . ?
F6 F5A F5 131(4) . . ?
F4B F5A F5 25.1(7) . . ?
F6A F5A F5 108.7(15) . . ?
C21 F5A F5 48.8(6) . . ?
F5 F5B F4A 127(4) . . ?
F5 F5B C21 72(2) . . ?
F4A F5B C21 65.8(12) . . ?
F5 F5B F4B 11.4(19) . . ?
F4A F5B F4B 116.2(19) . . ?
C21 F5B F4B 61.7(9) . . ?
F5 F5B F4 113(3) . . ?
F4A F5B F4 18.0(7) . . ?
C21 F5B F4 47.8(7) . . ?
F4B F5B F4 101.8(14) . . ?
F5A F6 F6A 137(5) . . ?
F5A F6 C21 70(3) . . ?
F6A F6 C21 72(2) . . ?
F5A F6 F4B 17(3) . . ?
F6A F6 F4B 122(2) . . ?
C21 F6 F4B 53.6(6) . . ?
F6 F6A F5A 20(2) . . ?
F6 F6A C21 79.4(19) . . ?
F5A F6A C21 61.8(10) . . ?
F6 F6A F6B 138(2) . . ?
F5A F6A F6B 118.3(13) . . ?
C21 F6A F6B 63.3(9) . . ?
F6 F6A F4 120(2) . . ?
F5A F6A F4 100.3(12) . . ?
C21 F6A F4 48.2(6) . . ?
F6B F6A F4 18.0(9) . . ?
F4 F6B F4A 11(2) . . ?
F4 F6B F6A 120(4) . . ?
F4A F6B F6A 109(2) . . ?
F4 F6B C21 69(2) . . ?
F4A F6B C21 60.1(12) . . ?
F6A F6B C21 57.1(9) . . ?
C6 C1 C2 119.2(2) . . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 119.9(2) . . ?
C3 C4 C5 120.8(2) . . ?
C6 C5 C4 118.8(2) . . ?
C1 C6 C5 121.02(18) . . ?
C1 C6 N2 119.76(17) . . ?
C5 C6 N2 119.21(18) . . ?
C8 C7 N2 110.08(16) . . ?
C8 C7 C19 125.01(16) . . ?
N2 C7 C19 124.66(16) . . ?
C7 C8 C9 106.59(16) . . ?
C7 C8 C29 126.55(16) . . ?
C9 C8 C29 125.88(16) . . ?
C10 C9 C14 119.79(17) . . ?
C10 C9 C8 133.18(18) . . ?
C14 C9 C8 107.03(16) . . ?
C11 C10 C9 118.62(19) . . ?
C10 C11 C12 121.1(2) . . ?
C13 C12 C11 121.58(19) . . ?
C12 C13 C14 117.4(2) . . ?
N2 C14 C13 130.01(18) . . ?
N2 C14 C9 108.44(16) . . ?
C13 C14 C9 121.54(18) . . ?
N1 C15 C16 123.01(18) . . ?
C15 C16 C17 118.62(18) . . ?
C18 C17 C16 119.22(18) . . ?
C17 C18 C19 119.47(18) . . ?
N1 C19 C18 121.42(17) . . ?
N1 C19 C7 114.97(16) . . ?
C18 C19 C7 123.33(17) . . ?
O2 C20 O1 129.62(19) . . ?
O2 C20 C21 116.01(18) . . ?
O1 C20 C21 114.37(18) . . ?
F5A C21 F5 83.1(7) . . ?
F5A C21 F4 122.4(11) . . ?
F5 C21 F4 104.8(8) . . ?
F5A C21 F6A 54.1(9) . . ?
F5 C21 F6A 130.8(7) . . ?
F4 C21 F6A 83.2(8) . . ?
F5A C21 F5B 107.2(7) . . ?
F5 C21 F5B 26.5(9) . . ?
F4 C21 F5B 82.4(10) . . ?
F6A C21 F5B 142.1(10) . . ?
F5A C21 F6 25.9(8) . . ?
F5 C21 F6 108.2(7) . . ?
F4 C21 F6 108.1(10) . . ?
F6A C21 F6 29.1(7) . . ?
F5B C21 F6 129.9(7) . . ?
F5A C21 F4A 124.2(10) . . ?
F5 C21 F4A 73.6(9) . . ?
F4 C21 F4A 32.0(8) . . ?
F6A C21 F4A 108.7(10) . . ?
F5B C21 F4A 50.4(10) . . ?
F6 C21 F4A 125.0(10) . . ?
F5A C21 F6B 108.3(11) . . ?
F5 C21 F6B 127.9(8) . . ?
F4 C21 F6B 26.2(7) . . ?
F6A C21 F6B 59.6(10) . . ?
F5B C21 F6B 108.1(11) . . ?
F6 C21 F6B 87.4(11) . . ?
F4A C21 F6B 57.8(9) . . ?
F5A C21 F4B 50.1(7) . . ?
F5 C21 F4B 35.2(6) . . ?
F4 C21 F4B 129.6(7) . . ?
F6A C21 F4B 103.4(7) . . ?
F5B C21 F4B 61.6(8) . . ?
F6 C21 F4B 76.1(7) . . ?
F4A C21 F4B 103.5(8) . . ?
F6B C21 F4B 140.5(9) . . ?
F5A C21 C20 118.7(8) . . ?
F5 C21 C20 110.5(6) . . ?
F4 C21 C20 111.4(7) . . ?
F6A C21 C20 111.1(5) . . ?
F5B C21 C20 106.8(8) . . ?
F6 C21 C20 113.5(6) . . ?
F4A C21 C20 116.8(6) . . ?
F6B C21 C20 107.3(8) . . ?
F4B C21 C20 112.1(4) . . ?
C27 C22 C23 119.8(2) . . ?
C24 C23 C22 119.8(2) . . ?
C23 C24 C25 119.9(2) . . ?
C24 C25 C26 120.7(2) . . ?
C27 C26 C25 118.8(2) . . ?
C26 C27 C22 120.86(18) . . ?
C26 C27 N3 119.74(17) . . ?
C22 C27 N3 119.34(17) . . ?
C29 C28 N3 110.19(16) . . ?
C29 C28 C36 127.95(16) . . ?
N3 C28 C36 121.52(15) . . ?
C28 C29 C30 106.46(15) . . ?
C28 C29 C8 125.74(17) . . ?
C30 C29 C8 127.22(16) . . ?
C31 C30 C35 118.63(17) . . ?
C31 C30 C29 134.36(17) . . ?
C35 C30 C29 106.94(16) . . ?
C32 C31 C30 119.04(18) . . ?
C31 C32 C33 121.13(19) . . ?
C34 C33 C32 121.39(19) . . ?
C33 C34 C35 117.16(18) . . ?
N3 C35 C34 128.90(17) . . ?
N3 C35 C30 108.42(15) . . ?
C34 C35 C30 122.63(17) . . ?
N4 C36 C37 121.34(17) . . ?
N4 C36 C28 115.27(15) . . ?
C37 C36 C28 123.37(17) . . ?
C38 C37 C36 119.67(19) . . ?
C39 C38 C37 118.71(18) . . ?
C38 C39 C40 119.35(19) . . ?
N4 C40 C39 122.46(19) . . ?
O3 C41 O4 128.1(2) . . ?
O3 C41 C42 119.4(2) . . ?
O4 C41 C42 112.5(2) . . ?
F3 C42 F2 106.8(3) . . ?
F3 C42 F1 109.3(2) . . ?
F2 C42 F1 105.6(2) . . ?
F3 C42 C41 111.4(2) . . ?
F2 C42 C41 111.7(2) . . ?
F1 C42 C41 111.8(2) . . ?
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 O4 1.9872(14) . ?
Zn1 O1 1.9890(13) . ?
Zn1 N1 2.0557(15) . ?
Zn1 N4 2.0655(15) . ?
N1 C15 1.345(2) . ?
N1 C19 1.360(2) . ?
N2 C14 1.388(2) . ?
N2 C7 1.391(2) . ?
N2 C6 1.433(2) . ?
N3 C35 1.380(2) . ?
N3 C28 1.389(2) . ?
N3 C27 1.440(2) . ?
N4 C40 1.346(2) . ?
N4 C36 1.356(2) . ?
O1 C20 1.270(2) . ?
O2 C20 1.219(3) . ?
O3 C41 1.212(3) . ?
O4 C41 1.268(3) . ?
F1 C42 1.333(3) . ?
F2 C42 1.331(3) . ?
F3 C42 1.308(3) . ?
F4 F6B 0.605(15) . ?
F4 F4A 0.725(15) . ?
F4 C21 1.280(13) . ?
F4 F6A 1.704(17) . ?
F4 F5B 1.71(2) . ?
F4A F5B 1.13(2) . ?
F4A F6B 1.31(2) . ?
F4A C21 1.342(14) . ?
F4A F5 1.57(2) . ?
F4B F5 0.815(13) . ?
F4B F5A 1.130(18) . ?
F4B F5B 1.391(17) . ?
F4B C21 1.392(10) . ?
F4B F6 1.680(14) . ?
F5 F5B 0.596(19) . ?
F5 C21 1.274(12) . ?
F5 F5A 1.682(16) . ?
F5A F6 0.586(17) . ?
F5A F6A 1.16(2) . ?
F5A C21 1.260(18) . ?
F5B C21 1.320(16) . ?
F6 F6A 0.659(18) . ?
F6 C21 1.333(17) . ?
F6A C21 1.286(12) . ?
F6A F6B 1.32(3) . ?
F6B C21 1.368(17) . ?
C1 C6 1.380(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.374(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.389(3) . ?
C7 C8 1.377(3) . ?
C7 C19 1.465(2) . ?
C8 C9 1.440(2) . ?
C8 C29 1.472(2) . ?
C9 C10 1.397(3) . ?
C9 C14 1.407(3) . ?
C10 C11 1.373(3) . ?
C11 C12 1.404(3) . ?
C12 C13 1.375(3) . ?
C13 C14 1.399(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.388(3) . ?
C20 C21 1.541(3) . ?
C22 C27 1.380(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.379(3) . ?
C28 C29 1.374(2) . ?
C28 C36 1.468(2) . ?
C29 C30 1.440(3) . ?
C30 C31 1.403(3) . ?
C30 C35 1.409(3) . ?
C31 C32 1.378(3) . ?
C32 C33 1.406(3) . ?
C33 C34 1.377(3) . ?
C34 C35 1.398(3) . ?
C36 C37 1.389(3) . ?
C37 C38 1.380(3) . ?
C38 C39 1.374(3) . ?
C39 C40 1.381(3) . ?
C41 C42 1.541(3) . ?
