#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/96/2209656.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_2209656
loop_
_publ_author_name
'Seitz, Michael'
'Zabel, Manfred'
'Reiser, Oliver'
_publ_section_title
;(Λ)-[(R,R)-2,6-Bis(2-phenyl-4,5-dihydrooxazol-4-ylmethoxymethyl)pyridine]zinc(II)
 bis(trifluoromethanesulfonate) dichloromethane solvate
;
_journal_coeditor_code           SJ2075
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1517
_journal_page_last               m1518
_journal_paper_doi               10.1107/S1600536806021210
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Zn (C27 H27 N3 O4)] (C F3 O3 S)2 , C H2 Cl2'
_chemical_formula_moiety         'C27 H27 N3 O4 Zn , 2C F3 O3 S , C H2 Cl2'
_chemical_formula_sum            'C30 H29 Cl2 F6 N3 O10 S2 Zn'
_chemical_formula_weight         905.99
_chemical_name_systematic
;
(Λ)-[(R,R)-2,6-Bis-(2-phenyl-4,5-dihydro-oxazol-4-ylmethoxymethyl)-
pyridine]zinc(II) trifluoromethanesulfonate dichloromethane solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7347(6)
_cell_length_b                   15.2145(10)
_cell_length_c                   26.9055(19)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.45
_cell_volume                     3575.6(4)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics
'MERCURY (version 1.4; Macrae et al.,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1993)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       rotation
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30057
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '[FACEIT in X-RED (Stoe & Cie, 1996)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.348
_refine_ls_abs_structure_details 'Flack (1983), with 3002 Friedel pairs'
_refine_ls_abs_structure_Flack   0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0601P)²+1.1443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6405
_reflns_number_total             6882
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2075.cif
_cod_data_source_block           I
_cod_database_code               2209656
_cod_database_fobs_code          2209656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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_refinement_flags
_atom_site_occupancy
Zn Zn1 -0.68881(4) -0.48377(2) -0.107272(11) 0.03480(9) Uani d . 1
O O1 -0.6621(2) -0.49245(14) -0.02381(7) 0.0382(4) Uani d . 1
O O2 -1.0055(3) -0.28828(15) -0.07237(8) 0.0456(5) Uani d . 1
O O3 -0.7633(3) -0.53720(16) -0.18148(8) 0.0445(5) Uani d . 1
O O4 -0.2548(3) -0.5435(2) -0.15954(10) 0.0610(7) Uani d . 1
N N1 -0.7805(3) -0.60277(17) -0.09017(9) 0.0367(5) Uani d . 1
N N2 -0.8184(3) -0.38360(16) -0.08697(8) 0.0346(5) Uani d . 1
N N3 -0.4872(3) -0.49401(19) -0.13949(9) 0.0421(6) Uani d . 1
C C1 -0.7570(4) -0.6372(2) -0.04500(12) 0.0391(6) Uani d . 1
C C2 -0.8127(5) -0.7201(2) -0.03300(13) 0.0518(8) Uani d . 1
H H2 -0.7983 -0.7431 -0.0013 0.062 Uiso calc R 1
C C3 -0.8894(5) -0.7674(2) -0.06858(16) 0.0609(10) Uani d . 1
H H3 -0.9255 -0.8235 -0.0614 0.073 Uiso calc R 1
C C4 -0.9129(4) -0.7316(3) -0.11508(15) 0.0548(9) Uani d . 1
H H4 -0.9653 -0.7629 -0.1394 0.066 Uiso calc R 1
C C5 -0.8575(3) -0.6485(2) -0.12495(13) 0.0424(7) Uani d . 1
C C6 -0.6613(4) -0.5834(2) -0.01007(11) 0.0428(7) Uani d . 1
H H6A -0.7007 -0.5895 0.0235 0.051 Uiso calc R 1
H H6B -0.5569 -0.6051 -0.0104 0.051 Uiso calc R 1
C C7 -0.7898(4) -0.4439(2) -0.00374(10) 0.0407(6) Uani d . 1
H H7A -0.7730 -0.4307 0.0311 0.049 Uiso calc R 1
H H7B -0.8836 -0.4776 -0.0068 0.049 Uiso calc R 1
C C8 -0.7997(4) -0.3604(2) -0.03373(10) 0.0386(6) Uani d . 1
H H8 -0.7067 -0.3253 -0.0291 0.046 Uiso calc R 1
C C9 -0.9422(4) -0.3039(2) -0.02341(12) 0.0482(8) Uani d . 1
H H9A -1.0146 -0.3351 -0.0025 0.058 Uiso calc R 1
H H9B -0.9145 -0.2491 -0.0074 0.058 Uiso calc R 1
C C10 -0.9311(3) -0.33929(19) -0.10471(12) 0.0373(6) Uani d . 1
C C11 -0.9880(4) -0.3390(2) -0.15587(12) 0.0397(6) Uani d . 1
C C12 -0.8892(4) -0.3506(2) -0.19581(12) 0.0423(7) Uani d . 1
H H12 -0.7848 -0.3576 -0.1903 0.051 Uiso calc R 1
C C13 -0.9461(4) -0.3518(3) -0.24373(13) 0.0520(8) Uani d . 1
H H13 -0.8805 -0.3597 -0.2706 0.062 Uiso calc R 1
C C14 -1.1026(5) -0.3411(3) -0.25139(14) 0.0575(9) Uani d . 1
H H14 -1.1418 -0.3432 -0.2835 0.069 Uiso calc R 1
C C15 -1.2000(4) -0.3274(3) -0.21192(14) 0.0590(9) Uani d . 1
H H15 -1.3040 -0.3191 -0.2177 0.071 Uiso calc R 1
C C16 -1.1446(4) -0.3259(2) -0.16400(13) 0.0474(8) Uani d . 1
H H16 -1.2104 -0.3163 -0.1374 0.057 Uiso calc R 1
C C17 -0.8807(4) -0.6006(3) -0.17348(13) 0.0498(8) Uani d . 1
H H17A -0.8807 -0.6426 -0.2006 0.060 Uiso calc R 1
H H17B -0.9795 -0.5714 -0.1731 0.060 Uiso calc R 1
C C18 -0.6260(4) -0.5753(3) -0.20282(12) 0.0531(9) Uani d . 1
H H18A -0.6397 -0.5853 -0.2381 0.064 Uiso calc R 1
H H18B -0.6029 -0.6311 -0.1870 0.064 Uiso calc R 1
C C19 -0.4976(4) -0.5104(3) -0.19401(11) 0.0556(9) Uani d . 1
H H19 -0.5153 -0.4556 -0.2123 0.067 Uiso calc R 1
C C20 -0.3396(4) -0.5492(4) -0.20629(14) 0.0681(11) Uani d . 1
H H20A -0.3486 -0.6098 -0.2171 0.082 Uiso calc R 1
H H20B -0.2894 -0.5154 -0.2322 0.082 Uiso calc R 1
C C21 -0.3517(3) -0.5152(2) -0.12493(12) 0.0434(7) Uani d . 1
C C22 -0.2933(3) -0.5115(2) -0.07367(11) 0.0405(6) Uani d . 1
C C23 -0.3340(4) -0.4422(2) -0.04257(12) 0.0435(7) Uani d . 1
H H23 -0.3931 -0.3960 -0.0546 0.052 Uiso calc R 1
C C24 -0.2854(4) -0.4428(2) 0.00630(13) 0.0492(8) Uani d . 1
H H24 -0.3122 -0.3967 0.0273 0.059 Uiso calc R 1
C C25 -0.1976(4) -0.5110(2) 0.02418(12) 0.0490(7) Uani d . 1
H H25 -0.1668 -0.5112 0.0573 0.059 Uiso calc R 1
C C26 -0.1551(4) -0.5794(2) -0.00709(14) 0.0486(8) Uani d . 1
H H26 -0.0950 -0.6251 0.0051 0.058 Uiso calc R 1
C C27 -0.2014(4) -0.5799(2) -0.05600(13) 0.0463(7) Uani d . 1
H H27 -0.1720 -0.6253 -0.0771 0.056 Uiso calc R 1
S S1 -0.53928(10) -0.21992(5) -0.11801(3) 0.0494(2) Uani d . 1
F F1 -0.5727(3) -0.0866(2) -0.17971(11) 0.0818(8) Uani d . 1
F F2 -0.4571(4) -0.05580(19) -0.11350(12) 0.0652(9) Uani d P 0.760(6)
F F3 -0.3421(4) -0.1293(3) -0.17057(15) 0.0620(10) Uani d P 0.760(6)
O O5 -0.4214(7) -0.2387(4) -0.08407(18) 0.0820(19) Uani d P 0.760(6)
O O6 -0.5490(5) -0.2799(3) -0.1602(2) 0.0745(15) Uani d P 0.760(6)
O O7 -0.6846(3) -0.19502(16) -0.09692(11) 0.0643(7) Uani d . 1
C C28 -0.4758(5) -0.1181(4) -0.14763(17) 0.0472(11) Uani d P 0.760(6)
F F7 -0.617(2) -0.1990(13) -0.2058(6) 0.126(7) Uani d P 0.240(6)
F F8 -0.3841(19) -0.1691(12) -0.1920(6) 0.091(5) Uani d P 0.240(6)
C C31 -0.528(3) -0.1628(14) -0.1738(8) 0.079(7) Uani d P 0.240(6)
S S2 -0.38322(11) -0.78061(8) -0.12088(4) 0.0670(3) Uani d . 1
F F4 -0.5329(7) -0.7968(3) -0.20303(15) 0.163(2) Uani d . 1
F F5 -0.6098(4) -0.8776(3) -0.1474(2) 0.150(2) Uani d . 1
F F6 -0.4025(4) -0.90989(19) -0.18426(10) 0.0804(8) Uani d . 1
O O10 -0.3513(11) -0.8364(4) -0.08423(17) 0.222(5) Uani d . 1
O O11 -0.2518(5) -0.7563(5) -0.1488(3) 0.192(4) Uani d . 1
O O12 -0.4786(3) -0.7078(2) -0.11082(13) 0.0695(8) Uani d . 1
C C29 -0.4826(6) -0.8430(3) -0.16651(18) 0.0706(11) Uani d . 1
Cl Cl1 -0.97777(15) -0.09529(9) -0.20480(4) 0.0767(3) Uani d . 1
Cl Cl2 -1.05442(17) 0.01539(8) -0.12060(5) 0.0830(3) Uani d . 1
C C30 -0.9904(7) -0.0879(3) -0.14030(16) 0.0762(13) Uani d . 1
H H30A -0.8905 -0.0993 -0.1260 0.091 Uiso calc R 1
H H30B -1.0602 -0.1326 -0.1282 0.091 Uiso calc R 1
O O9 -0.5163(14) -0.3111(7) -0.1291(7) 0.061(3) Uani d P 0.240(6)
O O8 -0.4090(18) -0.1888(13) -0.0883(5) 0.072(5) Uani d P 0.240(6)
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'
Cl Cl 0.1484 0.1585 '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'
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'
S S 0.1246 0.1234 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.1070
-5 3 2 0.3440
5 -3 -2 0.3890
1 -2 2 0.2460
2 1 -7 0.3310
0 -1 -2 0.1070
0 1 -2 0.1410
0 -1 2 0.1160
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
N3 Zn1 N2 134.06(11) y
N3 Zn1 N1 112.42(11) y
N2 Zn1 N1 113.50(10) y
N3 Zn1 O3 80.76(9) y
N2 Zn1 O3 110.98(9) y
N1 Zn1 O3 76.43(9) y
N3 Zn1 O1 109.89(9) y
N2 Zn1 O1 80.19(9) y
N1 Zn1 O1 76.34(9) y
O3 Zn1 O1 152.77(8) y
C6 O1 C7 113.7(2) ?
C6 O1 Zn1 108.26(17) ?
C7 O1 Zn1 105.18(15) ?
C10 O2 C9 108.2(2) ?
C17 O3 C18 112.6(3) ?
C17 O3 Zn1 108.57(18) ?
C18 O3 Zn1 104.86(18) ?
C21 O4 C20 107.4(3) ?
C1 N1 C5 120.4(3) ?
C1 N1 Zn1 119.6(2) ?
C5 N1 Zn1 120.0(2) ?
C10 N2 C8 108.5(3) ?
C10 N2 Zn1 137.8(2) ?
C8 N2 Zn1 112.79(19) ?
C21 N3 C19 108.3(3) ?
C21 N3 Zn1 135.1(2) ?
C19 N3 Zn1 113.1(2) ?
N1 C1 C2 120.8(3) ?
N1 C1 C6 116.1(3) ?
C2 C1 C6 123.0(3) ?
C3 C2 C1 119.0(3) ?
C3 C2 H2 120.5 ?
C1 C2 H2 120.5 ?
C2 C3 C4 119.8(3) ?
C2 C3 H3 120.1 ?
C4 C3 H3 120.1 ?
C5 C4 C3 119.0(3) ?
C5 C4 H4 120.5 ?
C3 C4 H4 120.5 ?
N1 C5 C4 121.0(3) ?
N1 C5 C17 114.8(3) ?
C4 C5 C17 124.2(3) ?
O1 C6 C1 111.3(2) ?
O1 C6 H6A 109.4 ?
C1 C6 H6A 109.4 ?
O1 C6 H6B 109.4 ?
C1 C6 H6B 109.4 ?
H6A C6 H6B 108.0 ?
O1 C7 C8 106.0(2) ?
O1 C7 H7A 110.5 ?
C8 C7 H7A 110.5 ?
O1 C7 H7B 110.5 ?
C8 C7 H7B 110.5 ?
H7A C7 H7B 108.7 ?
N2 C8 C7 108.8(2) ?
N2 C8 C9 102.6(3) ?
C7 C8 C9 114.9(3) ?
N2 C8 H8 110.1 ?
C7 C8 H8 110.1 ?
C9 C8 H8 110.1 ?
O2 C9 C8 103.7(2) ?
O2 C9 H9A 111.0 ?
C8 C9 H9A 111.0 ?
O2 C9 H9B 111.0 ?
C8 C9 H9B 111.0 ?
H9A C9 H9B 109.0 ?
N2 C10 O2 115.8(3) ?
N2 C10 C11 127.7(3) ?
O2 C10 C11 116.5(3) ?
C12 C11 C16 120.3(3) ?
C12 C11 C10 121.1(3) ?
C16 C11 C10 118.7(3) ?
C13 C12 C11 120.0(3) ?
C13 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C12 C13 C14 119.3(3) ?
C12 C13 H13 120.3 ?
C14 C13 H13 120.3 ?
C15 C14 C13 120.7(3) ?
C15 C14 H14 119.6 ?
C13 C14 H14 119.6 ?
C14 C15 C16 120.5(3) ?
C14 C15 H15 119.8 ?
C16 C15 H15 119.8 ?
C15 C16 C11 119.2(3) ?
C15 C16 H16 120.4 ?
C11 C16 H16 120.4 ?
O3 C17 C5 111.2(3) ?
O3 C17 H17A 109.4 ?
C5 C17 H17A 109.4 ?
O3 C17 H17B 109.4 ?
C5 C17 H17B 109.4 ?
H17A C17 H17B 108.0 ?
O3 C18 C19 106.8(3) ?
O3 C18 H18A 110.4 ?
C19 C18 H18A 110.4 ?
O3 C18 H18B 110.4 ?
C19 C18 H18B 110.4 ?
H18A C18 H18B 108.6 ?
N3 C19 C18 108.0(3) ?
N3 C19 C20 102.8(3) ?
C18 C19 C20 112.4(4) ?
N3 C19 H19 111.1 ?
C18 C19 H19 111.1 ?
C20 C19 H19 111.1 ?
O4 C20 C19 104.3(3) ?
O4 C20 H20A 110.9 ?
C19 C20 H20A 110.9 ?
O4 C20 H20B 110.9 ?
C19 C20 H20B 110.9 ?
H20A C20 H20B 108.9 ?
N3 C21 O4 116.9(3) ?
N3 C21 C22 126.4(3) ?
O4 C21 C22 116.6(3) ?
C23 C22 C27 120.4(3) ?
C23 C22 C21 120.3(3) ?
C27 C22 C21 119.2(3) ?
C24 C23 C22 119.3(3) ?
C24 C23 H23 120.4 ?
C22 C23 H23 120.4 ?
C25 C24 C23 120.6(3) ?
C25 C24 H24 119.7 ?
C23 C24 H24 119.7 ?
C24 C25 C26 120.1(3) ?
C24 C25 H25 119.9 ?
C26 C25 H25 119.9 ?
C27 C26 C25 120.3(3) ?
C27 C26 H26 119.9 ?
C25 C26 H26 119.9 ?
C26 C27 C22 119.3(3) ?
C26 C27 H27 120.3 ?
C22 C27 H27 120.3 ?
O5 S1 O9 80.6(7) ?
O5 S1 O7 116.3(2) ?
O9 S1 O7 117.4(5) ?
O5 S1 O6 114.9(3) ?
O9 S1 O6 40.6(6) ?
O7 S1 O6 114.8(2) ?
O5 S1 O8 31.2(7) ?
O9 S1 O8 108.5(10) ?
O7 S1 O8 112.5(7) ?
O6 S1 O8 132.1(8) ?
O5 S1 C31 128.3(10) ?
O9 S1 C31 107.2(10) ?
O7 S1 C31 105.0(7) ?
O6 S1 C31 69.2(9) ?
O8 S1 C31 105.3(12) ?
O5 S1 C28 103.5(3) ?
O9 S1 C28 133.4(6) ?
O7 S1 C28 102.46(18) ?
O6 S1 C28 102.1(3) ?
O8 S1 C28 74.3(7) ?
C31 S1 C28 35.1(10) ?
C31 F1 C28 50.4(14) ?
F8 F3 C28 91.4(10) ?
F8 F3 C31 52.1(11) ?
C28 F3 C31 39.4(7) ?
O8 O5 S1 79.0(11) ?
O9 O6 S1 68.3(8) ?
O9 O6 C31 126.8(12) ?
S1 O6 C31 62.6(7) ?
C31 C28 F1 61.6(11) ?
C31 C28 F2 162.1(13) ?
F1 C28 F2 106.0(4) ?
C31 C28 F3 89.2(12) ?
F1 C28 F3 108.1(4) ?
F2 C28 F3 107.7(4) ?
C31 C28 F8 55.2(14) ?
F1 C28 F8 90.5(6) ?
F2 C28 F8 141.6(8) ?
F3 C28 F8 34.0(7) ?
C31 C28 S1 67.8(10) ?
F1 C28 S1 113.8(4) ?
F2 C28 S1 109.9(3) ?
F3 C28 S1 111.0(4) ?
F8 C28 S1 93.7(6) ?
F3 F8 C31 95.6(17) ?
F3 F8 C28 54.6(9) ?
C31 F8 C28 41.1(13) ?
C28 C31 F1 68.0(13) ?
C28 C31 F7 164(2) ?
F1 C31 F7 97(2) ?
C28 C31 F8 84(2) ?
F1 C31 F8 108.4(17) ?
F7 C31 F8 106.9(19) ?
C28 C31 F3 51.5(13) ?
F1 C31 F3 91.6(16) ?
F7 C31 F3 137.8(16) ?
F8 C31 F3 32.3(11) ?
C28 C31 S1 77.0(13) ?
F1 C31 S1 124.2(14) ?
F7 C31 S1 109.2(17) ?
F8 C31 S1 109.4(16) ?
F3 C31 S1 99.2(14) ?
C28 C31 O6 121.7(16) ?
F1 C31 O6 155(2) ?
F7 C31 O6 69.8(14) ?
F8 C31 O6 95.6(13) ?
F3 C31 O6 112.2(12) ?
S1 C31 O6 48.2(5) ?
O10 S2 O12 118.8(3) ?
O10 S2 O11 112.9(5) ?
O12 S2 O11 111.9(3) ?
O10 S2 C29 105.9(4) ?
O12 S2 C29 105.2(2) ?
O11 S2 C29 99.7(3) ?
F4 C29 F6 109.0(5) ?
F4 C29 F5 103.1(5) ?
F6 C29 F5 106.0(4) ?
F4 C29 S2 113.8(3) ?
F6 C29 S2 113.7(3) ?
F5 C29 S2 110.6(4) ?
Cl1 C30 Cl2 112.3(3) ?
Cl1 C30 H30A 109.1 ?
Cl2 C30 H30A 109.1 ?
Cl1 C30 H30B 109.1 ?
Cl2 C30 H30B 109.1 ?
H30A C30 H30B 107.9 ?
O6 O9 S1 71.1(7) ?
O5 O8 S1 69.9(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N3 1.969(2) y
Zn1 N2 1.976(2) y
Zn1 N1 2.033(3) y
Zn1 O3 2.252(2) y
Zn1 O1 2.2614(19) y
O1 C6 1.432(4) ?
O1 C7 1.443(4) ?
O2 C10 1.335(4) ?
O2 C9 1.448(4) ?
O3 C17 1.424(5) ?
O3 C18 1.451(4) ?
O4 C21 1.330(4) ?
O4 C20 1.462(5) ?
N1 C1 1.339(4) ?
N1 C5 1.346(4) ?
N2 C10 1.285(4) ?
N2 C8 1.484(3) ?
N3 C21 1.288(4) ?
N3 C19 1.491(4) ?
C1 C2 1.390(5) ?
C1 C6 1.501(5) ?
C2 C3 1.373(6) ?
C2 H2 0.9300 ?
C3 C4 1.380(6) ?
C3 H3 0.9300 ?
C4 C5 1.380(5) ?
C4 H4 0.9300 ?
C5 C17 1.509(5) ?
C6 H6A 0.9700 ?
C6 H6B 0.9700 ?
C7 C8 1.508(4) ?
C7 H7A 0.9700 ?
C7 H7B 0.9700 ?
C8 C9 1.538(5) ?
C8 H8 0.9800 ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
C10 C11 1.464(5) ?
C11 C12 1.390(4) ?
C11 C16 1.399(5) ?
C12 C13 1.382(5) ?
C12 H12 0.9300 ?
C13 C14 1.392(5) ?
C13 H13 0.9300 ?
C14 C15 1.377(6) ?
C14 H14 0.9300 ?
C15 C16 1.378(5) ?
C15 H15 0.9300 ?
C16 H16 0.9300 ?
C17 H17A 0.9700 ?
C17 H17B 0.9700 ?
C18 C19 1.513(6) ?
C18 H18A 0.9700 ?
C18 H18B 0.9700 ?
C19 C20 1.538(5) ?
C19 H19 0.9800 ?
C20 H20A 0.9700 ?
C20 H20B 0.9700 ?
C21 C22 1.471(4) ?
C22 C23 1.392(5) ?
C22 C27 1.398(5) ?
C23 C24 1.382(5) ?
C23 H23 0.9300 ?
C24 C25 1.377(5) ?
C24 H24 0.9300 ?
C25 C26 1.389(5) ?
C25 H25 0.9300 ?
C26 C27 1.377(5) ?
C26 H26 0.9300 ?
C27 H27 0.9300 ?
S1 O5 1.406(6) ?
S1 O9 1.432(11) ?
S1 O7 1.441(3) ?
S1 O6 1.459(4) ?
S1 O8 1.470(12) ?
S1 C31 1.738(18) ?
S1 C28 1.829(5) ?
F1 C31 1.23(2) ?
F1 C28 1.300(5) ?
F2 C28 1.329(6) ?
F3 F8 0.91(2) ?
F3 C28 1.332(6) ?
F3 C31 1.70(3) ?
O5 O8 0.775(17) ?
O6 O9 1.003(14) ?
O6 C31 1.83(2) ?
C28 C31 1.08(3) ?
C28 F8 1.634(17) ?
F7 C31 1.29(3) ?
F8 C31 1.35(3) ?
S2 O10 1.330(5) ?
S2 O12 1.413(3) ?
S2 O11 1.421(5) ?
S2 C29 1.778(5) ?
F4 C29 1.285(6) ?
F5 C29 1.332(6) ?
F6 C29 1.324(6) ?
Cl1 C30 1.742(4) ?
Cl2 C30 1.750(5) ?
C30 H30A 0.9700 ?
C30 H30B 0.9700 ?
