#------------------------------------------------------------------------------
#$Date: 2016-04-05 20:10:04 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181708 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/83/7038356.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_7038356
loop_
_publ_author_name
'Kulkarni, Naveen V.'
'Das, Animesh'
'Ridlen, Shawn G.'
'Maxfield, Erin'
'Adiraju, Venkata A. K.'
'Yousufuddin, Muhammed'
'Dias, H. V. Rasika'
_publ_section_title
;
 Fluorinated triazapentadienyl ligand supported ethyl zinc(ii) complexes:
 reaction with dioxygen and catalytic applications in the Tishchenko
 reaction.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4896
_journal_page_last               4906
_journal_paper_doi               10.1039/c6dt00257a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C44 H54 F28 N6 O4 Zn2'
_chemical_formula_sum            'C44 H54 F28 N6 O4 Zn2'
_chemical_formula_weight         1393.67
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-09 deposited with the CCDC.
2016-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.695(3)
_cell_angle_beta                 96.956(3)
_cell_angle_gamma                96.245(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8323(17)
_cell_length_b                   11.4141(18)
_cell_length_c                   12.2715(19)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.65
_cell_measurement_theta_min      3.02
_cell_volume                     1408.9(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.857
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7773
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.7773.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       platy
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0434
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5360
_reflns_number_total             6994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00257a2.cif
_cod_data_source_block           rad157_0m_a
_cod_depositor_comments
'Adding full bibliography for 7038353--7038356.cif.'
_cod_database_code               7038356
_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_max   0.941
_shelx_estimated_absorpt_t_min   0.746
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C16(H16A,
 H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
Zn Zn 0.49938(3) 0.51687(3) 0.12823(3) 0.01479(9) Uani 1 1 d .
F1 F 0.39994(15) 0.23415(14) 0.35348(14) 0.0252(3) Uani 1 1 d .
F2 F 0.34183(14) 0.14600(13) 0.16350(13) 0.0215(3) Uani 1 1 d .
F3 F 0.11388(14) 0.26086(14) 0.19920(15) 0.0260(4) Uani 1 1 d .
F4 F 0.17708(16) 0.28616(15) 0.38395(14) 0.0287(4) Uani 1 1 d .
F5 F 0.11022(16) 0.02056(15) 0.13291(15) 0.0328(4) Uani 1 1 d .
F6 F 0.21338(17) 0.02528(16) 0.29666(17) 0.0370(4) Uani 1 1 d .
F7 F 0.02648(17) 0.07578(16) 0.28838(18) 0.0405(5) Uani 1 1 d .
F8 F 0.25434(16) 0.76993(14) 0.35311(16) 0.0320(4) Uani 1 1 d .
F9 F 0.30749(15) 0.69122(16) 0.49048(14) 0.0306(4) Uani 1 1 d .
F10 F 0.07580(16) 0.54254(17) 0.24059(15) 0.0363(4) Uani 1 1 d .
F11 F 0.10834(16) 0.51326(15) 0.40962(17) 0.0337(4) Uani 1 1 d .
F12 F 0.01198(19) 0.76741(19) 0.34195(18) 0.0474(5) Uani 1 1 d .
F13 F -0.08542(16) 0.62496(18) 0.39466(18) 0.0436(5) Uani 1 1 d .
F14 F 0.06718(17) 0.75933(17) 0.51386(15) 0.0384(4) Uani 1 1 d .
O1 O 0.62159(16) 0.53281(15) 0.02671(15) 0.0171(4) Uani 1 1 d .
O2 O 0.69607(17) 0.65967(16) 0.06081(17) 0.0236(4) Uani 1 1 d .
N1 N 0.48176(19) 0.37891(18) 0.19583(18) 0.0147(4) Uani 1 1 d .
N2 N 0.30454(19) 0.45721(19) 0.27717(19) 0.0176(4) Uani 1 1 d .
N3 N 0.44076(19) 0.63232(18) 0.26555(18) 0.0156(4) Uani 1 1 d .
C1 C 0.3792(2) 0.3692(2) 0.2406(2) 0.0156(5) Uani 1 1 d .
C2 C 0.3448(2) 0.5800(2) 0.2990(2) 0.0164(5) Uani 1 1 d .
C3 C 0.5746(2) 0.2912(2) 0.1852(2) 0.0151(5) Uani 1 1 d .
H3 H 0.5512 0.2297 0.2246 0.018 Uiso 1 1 calc R
C4 C 0.7046(2) 0.3687(2) 0.2459(2) 0.0200(5) Uani 1 1 d .
H4A H 0.7249 0.4339 0.2109 0.024 Uiso 1 1 calc R
H4B H 0.7026 0.4109 0.3297 0.024 Uiso 1 1 calc R
C5 C 0.8064(2) 0.2841(3) 0.2329(2) 0.0250(6) Uani 1 1 d .
H5A H 0.7905 0.2243 0.2748 0.030 Uiso 1 1 calc R
H5B H 0.8897 0.3359 0.2689 0.030 Uiso 1 1 calc R
C6 C 0.8079(3) 0.2111(3) 0.1040(3) 0.0285(6) Uani 1 1 d .
H6A H 0.8337 0.2705 0.0642 0.034 Uiso 1 1 calc R
H6B H 0.8705 0.1533 0.0987 0.034 Uiso 1 1 calc R
C7 C 0.6786(3) 0.1365(2) 0.0429(2) 0.0237(6) Uani 1 1 d .
H7A H 0.6574 0.0702 0.0765 0.028 Uiso 1 1 calc R
H7B H 0.6809 0.0955 -0.0410 0.028 Uiso 1 1 calc R
C8 C 0.5767(2) 0.2213(2) 0.0565(2) 0.0178(5) Uani 1 1 d .
H8A H 0.5934 0.2826 0.0162 0.021 Uiso 1 1 calc R
H8B H 0.4934 0.1699 0.0194 0.021 Uiso 1 1 calc R
C9 C 0.3285(2) 0.2449(2) 0.2576(2) 0.0172(5) Uani 1 1 d .
C10 C 0.1891(2) 0.2232(2) 0.2734(2) 0.0210(5) Uani 1 1 d .
C11 C 0.1341(3) 0.0822(3) 0.2466(3) 0.0274(6) Uani 1 1 d .
C12 C 0.2592(2) 0.6600(2) 0.3751(2) 0.0211(5) Uani 1 1 d .
C13 C 0.1195(3) 0.5981(2) 0.3558(2) 0.0232(6) Uani 1 1 d .
C14 C 0.0273(3) 0.6915(3) 0.4031(3) 0.0273(6) Uani 1 1 d .
C15 C 0.5026(2) 0.7649(2) 0.3238(2) 0.0166(5) Uani 1 1 d .
H15 H 0.4660 0.8031 0.3957 0.020 Uiso 1 1 calc R
C16 C 0.4828(3) 0.8400(2) 0.2421(2) 0.0219(5) Uani 1 1 d .
H16A H 0.3917 0.8418 0.2231 0.026 Uiso 1 1 calc R
H16B H 0.5131 0.7985 0.1685 0.026 Uiso 1 1 calc R
C17 C 0.5527(3) 0.9739(3) 0.2972(3) 0.0317(7) Uani 1 1 d .
H17A H 0.5166 1.0182 0.3665 0.038 Uiso 1 1 calc R
H17B H 0.5417 1.0188 0.2406 0.038 Uiso 1 1 calc R
C18 C 0.6936(3) 0.9749(3) 0.3335(3) 0.0356(7) Uani 1 1 d .
H18A H 0.7317 0.9394 0.2631 0.043 Uiso 1 1 calc R
H18B H 0.7359 1.0624 0.3738 0.043 Uiso 1 1 calc R
C19 C 0.7144(3) 0.8991(3) 0.4142(3) 0.0326(7) Uani 1 1 d .
H19A H 0.6850 0.9402 0.4885 0.039 Uiso 1 1 calc R
H19B H 0.8056 0.8970 0.4322 0.039 Uiso 1 1 calc R
C20 C 0.6434(2) 0.7646(2) 0.3582(2) 0.0226(6) Uani 1 1 d .
H20A H 0.6785 0.7207 0.2881 0.027 Uiso 1 1 calc R
H20B H 0.6550 0.7189 0.4140 0.027 Uiso 1 1 calc R
C21 C 0.8220(3) 0.6423(3) 0.0473(3) 0.0352(7) Uani 1 1 d .
H21A H 0.8259 0.5932 -0.0345 0.042 Uiso 1 1 calc R
H21B H 0.8555 0.5973 0.0984 0.042 Uiso 1 1 calc R
C22 C 0.8973(3) 0.7725(3) 0.0816(3) 0.0472(9) Uani 1 1 d .
H22A H 0.8609 0.8169 0.0323 0.071 Uiso 1 1 calc GR
H22B H 0.9848 0.7659 0.0711 0.071 Uiso 1 1 calc GR
H22C H 0.8948 0.8189 0.1636 0.071 Uiso 1 1 calc GR
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'
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'
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
O1 Zn Zn 41.60(5) . 2_665
O1 Zn Zn 39.36(5) 2_665 2_665
O1 Zn O1 80.96(7) . 2_665
O1 Zn N1 123.80(8) . .
O1 Zn N3 136.02(8) . .
N1 Zn Zn 125.81(6) . 2_665
N1 Zn O1 109.82(8) . 2_665
N3 Zn Zn 138.39(6) . 2_665
N3 Zn O1 115.14(8) . 2_665
N3 Zn N1 90.49(8) . .
Zn O1 Zn 99.04(7) . 2_665
O2 O1 Zn 113.42(12) . 2_665
O2 O1 Zn 114.30(12) . .
C21 O2 O1 106.47(18) . .
C1 N1 Zn 114.38(16) . .
C1 N1 C3 124.6(2) . .
C3 N1 Zn 120.87(15) . .
C2 N2 C1 121.9(2) . .
C2 N3 Zn 113.91(16) . .
C2 N3 C15 124.0(2) . .
C15 N3 Zn 122.06(15) . .
N1 C1 N2 128.3(2) . .
N1 C1 C9 120.4(2) . .
N2 C1 C9 111.4(2) . .
N2 C2 C12 109.7(2) . .
N3 C2 N2 128.8(2) . .
N3 C2 C12 121.5(2) . .
N1 C3 H3 109.6 . .
N1 C3 C4 107.79(19) . .
N1 C3 C8 109.84(19) . .
C4 C3 H3 109.6 . .
C8 C3 H3 109.6 . .
C8 C3 C4 110.5(2) . .
C3 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
C5 C4 C3 110.5(2) . .
C5 C4 H4A 109.6 . .
C5 C4 H4B 109.6 . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C4 C5 C6 111.3(2) . .
H5A C5 H5B 108.0 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C5 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C7 C6 C5 111.2(2) . .
C7 C6 H6A 109.4 . .
C7 C6 H6B 109.4 . .
C6 C7 H7A 109.4 . .
C6 C7 H7B 109.4 . .
C6 C7 C8 111.2(2) . .
H7A C7 H7B 108.0 . .
C8 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C3 C8 C7 110.9(2) . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
F1 C9 C1 109.4(2) . .
F1 C9 C10 106.6(2) . .
F2 C9 F1 106.80(19) . .
F2 C9 C1 109.49(19) . .
F2 C9 C10 105.87(19) . .
C10 C9 C1 118.0(2) . .
F3 C10 C9 110.9(2) . .
F3 C10 C11 104.9(2) . .
F4 C10 F3 109.6(2) . .
F4 C10 C9 109.9(2) . .
F4 C10 C11 107.5(2) . .
C9 C10 C11 113.8(2) . .
F5 C11 F6 108.6(2) . .
F5 C11 F7 108.2(2) . .
F5 C11 C10 111.2(2) . .
F6 C11 C10 111.5(2) . .
F7 C11 F6 108.3(2) . .
F7 C11 C10 109.0(2) . .
F8 C12 C2 110.8(2) . .
F8 C12 C13 105.2(2) . .
F9 C12 F8 106.9(2) . .
F9 C12 C2 110.0(2) . .
F9 C12 C13 108.0(2) . .
C2 C12 C13 115.5(2) . .
F10 C13 C12 110.0(2) . .
F10 C13 C14 105.7(2) . .
F11 C13 F10 109.7(2) . .
F11 C13 C12 110.8(2) . .
F11 C13 C14 106.0(2) . .
C12 C13 C14 114.5(2) . .
F12 C14 F13 107.8(2) . .
F12 C14 C13 112.2(2) . .
F13 C14 C13 108.4(2) . .
F14 C14 F12 109.0(2) . .
F14 C14 F13 108.3(2) . .
F14 C14 C13 111.0(2) . .
N3 C15 H15 109.3 . .
N3 C15 C16 110.6(2) . .
N3 C15 C20 107.80(19) . .
C16 C15 H15 109.3 . .
C16 C15 C20 110.4(2) . .
C20 C15 H15 109.3 . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C15 C16 C17 111.4(2) . .
H16A C16 H16B 108.0 . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 C18 110.9(2) . .
H17A C17 H17B 108.1 . .
C18 C17 H17A 109.5 . .
C18 C17 H17B 109.5 . .
C17 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C19 C18 C17 111.2(2) . .
C19 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C18 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C18 C19 C20 111.2(3) . .
H19A C19 H19B 108.0 . .
C20 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
C15 C20 C19 110.7(2) . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
O2 C21 H21A 110.5 . .
O2 C21 H21B 110.5 . .
O2 C21 C22 106.1(3) . .
H21A C21 H21B 108.7 . .
C22 C21 H21A 110.5 . .
C22 C21 H21B 110.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn Zn 3.0474(7) 2_665
Zn O1 2.0487(18) 2_665
Zn O1 1.9570(17) .
Zn N1 2.004(2) .
Zn N3 1.999(2) .
F1 C9 1.375(3) .
F2 C9 1.367(3) .
F3 C10 1.351(3) .
F4 C10 1.346(3) .
F5 C11 1.323(3) .
F6 C11 1.336(3) .
F7 C11 1.334(3) .
F8 C12 1.370(3) .
F9 C12 1.365(3) .
F10 C13 1.350(3) .
F11 C13 1.339(3) .
F12 C14 1.326(3) .
F13 C14 1.340(3) .
F14 C14 1.321(3) .
O1 Zn 2.0487(18) 2_665
O1 O2 1.483(2) .
O2 C21 1.421(3) .
N1 C1 1.307(3) .
N1 C3 1.483(3) .
N2 C1 1.357(3) .
N2 C2 1.351(3) .
N3 C2 1.316(3) .
N3 C15 1.490(3) .
C1 C9 1.550(3) .
C2 C12 1.553(3) .
C3 H3 1.0000 .
C3 C4 1.540(3) .
C3 C8 1.529(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.532(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.537(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.525(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.536(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.550(3) .
C10 C11 1.568(4) .
C12 C13 1.555(4) .
C13 C14 1.565(4) .
C15 H15 1.0000 .
C15 C16 1.526(3) .
C15 C20 1.533(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.526(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.535(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.523(5) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.536(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.518(4) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Zn O1 O2 C21 138.32(19) .
Zn O1 O2 C21 -109.1(2) 2_665
Zn N1 C1 N2 -20.8(3) .
Zn N1 C1 C9 159.16(18) .
Zn N1 C3 C4 60.3(2) .
Zn N1 C3 C8 -60.2(2) .
Zn N3 C2 N2 20.3(3) .
Zn N3 C2 C12 -160.17(19) .
Zn N3 C15 C16 66.2(2) .
Zn N3 C15 C20 -54.6(2) .
F1 C9 C10 F3 165.32(19) .
F1 C9 C10 F4 44.0(3) .
F1 C9 C10 C11 -76.6(3) .
F2 C9 C10 F3 -81.2(2) .
F2 C9 C10 F4 157.49(19) .
F2 C9 C10 C11 36.8(3) .
F3 C10 C11 F5 46.2(3) .
F3 C10 C11 F6 167.5(2) .
F3 C10 C11 F7 -73.1(3) .
F4 C10 C11 F5 162.7(2) .
F4 C10 C11 F6 -76.0(3) .
F4 C10 C11 F7 43.5(3) .
F8 C12 C13 F10 78.8(2) .
F8 C12 C13 F11 -159.9(2) .
F8 C12 C13 C14 -40.1(3) .
F9 C12 C13 F10 -167.29(19) .
F9 C12 C13 F11 -45.9(3) .
F9 C12 C13 C14 73.8(3) .
F10 C13 C14 F12 -52.3(3) .
F10 C13 C14 F13 66.6(3) .
F10 C13 C14 F14 -174.7(2) .
F11 C13 C14 F12 -168.7(2) .
F11 C13 C14 F13 -49.8(3) .
F11 C13 C14 F14 69.0(3) .
O1 O2 C21 C22 179.6(2) .
N1 C1 C9 F1 76.7(3) .
N1 C1 C9 F2 -40.1(3) .
N1 C1 C9 C10 -161.2(2) .
N1 C3 C4 C5 -177.3(2) .
N1 C3 C8 C7 176.1(2) .
N2 C1 C9 F1 -103.3(2) .
N2 C1 C9 F2 139.9(2) .
N2 C1 C9 C10 18.8(3) .
N2 C2 C12 F8 -150.6(2) .
N2 C2 C12 F9 91.3(3) .
N2 C2 C12 C13 -31.2(3) .
N3 C2 C12 F8 29.8(3) .
N3 C2 C12 F9 -88.2(3) .
N3 C2 C12 C13 149.2(2) .
N3 C15 C16 C17 -176.2(2) .
N3 C15 C20 C19 177.5(2) .
C1 N1 C3 C4 -124.9(2) .
C1 N1 C3 C8 114.6(3) .
C1 N2 C2 N3 17.5(4) .
C1 N2 C2 C12 -162.0(2) .
C1 C9 C10 F3 41.8(3) .
C1 C9 C10 F4 -79.5(3) .
C1 C9 C10 C11 159.8(2) .
C2 N2 C1 N1 -17.2(4) .
C2 N2 C1 C9 162.8(2) .
C2 N3 C15 C16 -114.4(3) .
C2 N3 C15 C20 124.8(3) .
C2 C12 C13 F10 -43.7(3) .
C2 C12 C13 F11 77.7(3) .
C2 C12 C13 C14 -162.6(2) .
C3 N1 C1 N2 164.1(2) .
C3 N1 C1 C9 -16.0(4) .
C3 C4 C5 C6 56.2(3) .
C4 C3 C8 C7 57.3(3) .
C4 C5 C6 C7 -55.3(3) .
C5 C6 C7 C8 55.0(3) .
C6 C7 C8 C3 -56.4(3) .
C8 C3 C4 C5 -57.2(3) .
C9 C10 C11 F5 -75.3(3) .
C9 C10 C11 F6 46.0(3) .
C9 C10 C11 F7 165.5(2) .
C12 C13 C14 F12 68.9(3) .
C12 C13 C14 F13 -172.2(2) .
C12 C13 C14 F14 -53.4(3) .
C15 N3 C2 N2 -159.1(2) .
C15 N3 C2 C12 20.4(4) .
C15 C16 C17 C18 56.2(3) .
C16 C15 C20 C19 56.6(3) .
C16 C17 C18 C19 -55.3(3) .
C17 C18 C19 C20 55.5(3) .
C18 C19 C20 C15 -56.3(3) .
C20 C15 C16 C17 -57.0(3) .
