#------------------------------------------------------------------------------
#$Date: 2016-04-05 21:20:01 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181749 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/00/1540036.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_1540036
loop_
_publ_author_name
'Nakatake, Daiki'
'Yokote, Yuki'
'Matsushima, Yoshimasa'
'Yazaki, Ryo'
'Ohshima, Takashi'
_publ_section_title
;
 A highly stable but highly reactive zinc catalyst for transesterification
 supported by a bis(imidazole) ligand
;
_journal_issue                   6
_journal_name_full               'Green Chem.'
_journal_page_first              1524
_journal_paper_doi               10.1039/C5GC02056E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 F6 N4 O4 Zn'
_chemical_formula_sum            'C18 H14 F6 N4 O4 Zn'
_chemical_formula_weight         529.70
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                98.8150(10)
_cell_angle_beta                 107.9530(10)
_cell_angle_gamma                112.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7675(12)
_cell_length_b                   11.2620(14)
_cell_length_c                   11.5760(14)
_cell_measurement_temperature    296
_cell_volume                     1059.8(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5781
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.947
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0320P)²+0.6236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4175
_reflns_number_total             4392
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5gc02056e3.cif
_cod_data_source_block           ykt180_0m_1
_cod_depositor_comments
'Adding full bibliography for 1540034--1540036.cif.'
_cod_database_code               1540036
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
Zn1 Zn 0.15673(2) 0.16545(2) 0.37652(2) 0.01747(7) Uani 1 2 d
F2 F -0.18731(14) 0.18203(12) 0.57174(11) 0.0348(3) Uani 1 2 d
F3 F -0.26029(14) 0.25192(13) 0.41247(11) 0.0353(3) Uani 1 2 d
F4 F 0.09433(14) -0.27827(11) 0.13319(12) 0.0349(3) Uani 1 2 d
F5 F -0.11584(14) -0.28870(11) 0.16184(13) 0.0401(3) Uani 1 2 d
F7 F -0.10122(16) 0.39498(13) 0.59997(13) 0.0459(3) Uani 1 2 d
F9 F -0.07086(17) -0.22893(13) 0.00400(11) 0.0470(3) Uani 1 2 d
O6 O 0.24130(14) -0.00558(12) 0.22273(12) 0.0229(2) Uani 1 2 d
O8 O 0.01788(14) -0.02009(12) 0.24963(11) 0.0214(2) Uani 1 2 d
O10 O -0.02318(14) 0.18540(12) 0.40355(11) 0.0227(2) Uani 1 2 d
O11 O 0.14796(17) 0.37851(15) 0.56510(14) 0.0417(4) Uani 1 2 d
N12 N 0.37737(17) 0.08989(13) -0.29696(13) 0.0195(3) Uani 1 2 d
N13 N 0.28330(17) 0.30989(14) 0.31916(14) 0.0214(3) Uani 1 2 d
N15 N 0.43623(18) 0.42644(14) 0.23140(13) 0.0222(3) Uani 1 2 d
N34 N 0.29502(16) 0.14206(14) -0.47144(13) 0.0192(3) Uani 1 2 d
C16 C 0.3688(2) 0.30719(17) 0.25085(16) 0.0222(3) Uani 1 2 d
C17 C 0.4399(2) 0.13943(18) -0.45510(16) 0.0226(3) Uani 1 2 d
C18 C 0.5006(2) 0.15912(16) -0.06059(15) 0.0195(3) Uani 1 2 d
C19 C 0.0145(2) 0.28572(17) 0.49558(16) 0.0219(3) Uani 1 2 d
C20 C 0.7665(2) 0.2738(2) 0.11204(18) 0.0290(4) Uani 1 2 d
C21 C 0.4626(2) 0.25526(17) -0.00752(17) 0.0225(3) Uani 1 2 d
C22 C 0.26122(19) 0.11134(16) -0.37403(15) 0.0192(3) Uani 1 2 d
C23 C -0.1345(2) 0.28031(18) 0.51957(17) 0.0244(3) Uani 1 2 d
C24 C 0.09933(19) -0.06604(16) 0.20795(15) 0.0190(3) Uani 1 2 d
C25 C 0.6534(2) 0.16919(17) -0.00056(16) 0.0234(3) Uani 1 2 d
C26 C 0.3775(2) 0.04685(17) -0.18302(16) 0.0237(3) Uani 1 2 d
C27 C 0.4920(2) 0.10753(17) -0.34718(16) 0.0222(3) Uani 1 2 d
C28 C 0.5756(2) 0.36036(17) 0.10463(17) 0.0247(3) Uani 1 2 d
C29 C 0.7279(2) 0.36871(18) 0.16471(17) 0.0285(4) Uani 1 2 d
C30 C 0.5366(3) 0.46817(19) 0.1588(2) 0.0344(5) Uani 1 2 d
C31 C 0.0012(2) -0.21751(18) 0.12621(17) 0.0261(4) Uani 1 2 d
C32 C 0.2981(3) 0.4390(2) 0.3450(3) 0.0445(6) Uani 1 2 d
C33 C 0.3908(3) 0.5108(2) 0.2903(2) 0.0420(5) Uani 1 2 d
H14 H 0.379(3) 0.235(2) 0.221(2) 0.027(5) Uiso 1 2 d
H35 H 0.424(4) 0.596(3) 0.292(3) 0.066(9) Uiso 1 2 d
H36 H 0.248(4) 0.461(3) 0.397(3) 0.063(8) Uiso 1 2 d
H37 H 0.635(4) 0.549(3) 0.212(3) 0.062(8) Uiso 1 2 d
H38 H 0.476(3) 0.494(2) 0.087(2) 0.041(6) Uiso 1 2 d
H39 H 0.355(3) 0.249(2) -0.048(2) 0.029(5) Uiso 1 2 d
H40 H 0.678(3) 0.099(2) -0.038(2) 0.030(5) Uiso 1 2 d
H41 H 0.806(3) 0.437(2) 0.242(2) 0.040(6) Uiso 1 2 d
H42 H 0.582(3) 0.099(2) -0.307(2) 0.030(5) Uiso 1 2 d
H43 H 0.486(3) 0.156(2) -0.518(2) 0.031(6) Uiso 1 2 d
H44 H 0.170(2) 0.1037(19) -0.3613(18) 0.019(5) Uiso 1 2 d
H45 H 0.271(3) 0.020(2) -0.185(2) 0.030(5) Uiso 1 2 d
H46 H 0.399(3) -0.029(2) -0.186(2) 0.030(5) Uiso 1 2 d
H47 H 0.873(3) 0.281(2) 0.155(2) 0.026(5) Uiso 1 2 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O8 Zn1 O10 95.45(5) yes . .
O8 Zn1 N13 117.19(6) yes . .
O8 Zn1 N34 105.42(6) yes . 1_556
O10 Zn1 N13 113.47(7) yes . .
O10 Zn1 N34 111.11(7) yes . 1_556
N13 Zn1 N34 112.79(6) yes . 1_556
Zn1 O8 C24 112.56(9) yes . .
Zn1 O10 C19 117.00(11) yes . .
C22 N12 C26 126.07(18) yes . .
C22 N12 C27 107.92(16) yes . .
C26 N12 C27 125.91(17) yes . .
Zn1 N13 C16 129.62(14) yes . .
Zn1 N13 C32 124.58(18) yes . .
C16 N13 C32 105.80(19) yes . .
C16 N15 C30 130.0(2) yes . .
C16 N15 C33 107.19(19) yes . .
C30 N15 C33 122.81(18) yes . .
Zn1 N34 C17 125.21(13) yes 1_554 .
Zn1 N34 C22 128.11(14) yes 1_554 .
C17 N34 C22 106.29(16) yes . .
N13 C16 N15 111.21(19) yes . .
N34 C17 C27 109.09(18) yes . .
C21 C18 C25 119.34(13) yes . .
C21 C18 C26 119.99(17) yes . .
C25 C18 C26 120.66(19) yes . .
O10 C19 O11 128.8(2) yes . .
O10 C19 C23 112.47(12) yes . .
O11 C19 C23 118.74(18) yes . .
C25 C20 C29 120.31(19) yes . .
C18 C21 C28 120.69(19) yes . .
N12 C22 N34 110.49(18) yes . .
F2 C23 F3 106.31(13) yes . .
F2 C23 F7 106.59(17) yes . .
F2 C23 C19 110.12(18) yes . .
F3 C23 F7 107.73(19) yes . .
F3 C23 C19 112.96(17) yes . .
F7 C23 C19 112.73(13) yes . .
O6 C24 O8 128.36(15) yes . .
O6 C24 C31 117.61(19) yes . .
O8 C24 C31 114.01(14) yes . .
C18 C25 C20 120.1(2) yes . .
N12 C26 C18 112.37(14) yes . .
N12 C27 C17 106.21(18) yes . .
C21 C28 C29 119.5(2) yes . .
C21 C28 C30 120.5(2) yes . .
C29 C28 C30 119.93(15) yes . .
C20 C29 C28 120.03(14) yes . .
N15 C30 C28 113.92(18) yes . .
F4 C31 F5 106.75(17) yes . .
F4 C31 F9 107.83(18) yes . .
F4 C31 C24 112.29(13) yes . .
F5 C31 F9 107.22(14) yes . .
F5 C31 C24 112.50(17) yes . .
F9 C31 C24 110.00(17) yes . .
N13 C32 C33 109.1(3) yes . .
N15 C33 C32 106.7(2) yes . .
N13 C16 H14 124.4(16) no . .
N15 C16 H14 124.4(17) no . .
N34 C17 H43 120.4(15) no . .
C27 C17 H43 130.4(16) no . .
C25 C20 H47 120.9(13) no . .
C29 C20 H47 118.7(13) no . .
C18 C21 H39 120.6(13) no . .
C28 C21 H39 118.7(13) no . .
N12 C22 H44 124.3(14) no . .
N34 C22 H44 125.2(14) no . .
C18 C25 H40 118.7(11) no . .
C20 C25 H40 121.1(11) no . .
N12 C26 H45 106.8(15) no . .
N12 C26 H46 110.3(15) no . .
C18 C26 H45 109.3(13) no . .
C18 C26 H46 109.0(11) no . .
H45 C26 H46 109(2) no . .
N12 C27 H42 121.2(17) no . .
C17 C27 H42 132.5(17) no . .
C20 C29 H41 118(2) no . .
C28 C29 H41 122(2) no . .
N15 C30 H37 109(2) no . .
N15 C30 H38 107.0(18) no . .
C28 C30 H37 110(3) no . .
C28 C30 H38 110.4(17) no . .
H37 C30 H38 106(3) no . .
N13 C32 H36 118(2) no . .
C33 C32 H36 133(2) no . .
N15 C33 H35 123(3) no . .
C32 C33 H35 130(3) no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Zn1 O8 1.9962(11) yes .
Zn1 O10 1.9651(16) yes .
Zn1 N13 1.9709(16) yes .
Zn1 N34 1.9863(15) yes 1_556
F2 C23 1.345(2) yes .
F3 C23 1.335(2) yes .
F4 C31 1.327(3) yes .
F5 C31 1.340(3) yes .
F7 C23 1.326(2) yes .
F9 C31 1.332(2) yes .
O6 C24 1.224(2) yes .
O8 C24 1.271(3) yes .
O10 C19 1.270(2) yes .
O11 C19 1.2134(17) yes .
N12 C22 1.341(2) yes .
N12 C26 1.473(3) yes .
N12 C27 1.376(3) yes .
N13 C16 1.320(3) yes .
N13 C32 1.379(3) yes .
N15 C16 1.335(2) yes .
N15 C30 1.469(3) yes .
N15 C33 1.372(4) yes .
N34 C17 1.381(3) yes .
N34 C22 1.327(3) yes .
C17 C27 1.355(3) yes .
C18 C21 1.392(3) yes .
C18 C25 1.388(3) yes .
C18 C26 1.5061(18) yes .
C19 C23 1.544(3) yes .
C20 C25 1.391(2) yes .
C20 C29 1.383(4) yes .
C21 C28 1.390(2) yes .
C24 C31 1.548(2) yes .
C28 C29 1.392(3) yes .
C28 C30 1.512(4) yes .
C32 C33 1.346(4) yes .
C16 H14 0.88(3) no .
C17 H43 0.97(3) no .
C20 H47 0.97(2) no .
C21 H39 0.98(3) no .
C22 H44 0.93(3) no .
C25 H40 0.99(3) no .
C26 H45 0.96(3) no .
C26 H46 0.96(3) no .
C27 H42 0.91(3) no .
C29 H41 0.94(2) no .
C30 H37 0.95(2) no .
C30 H38 1.01(3) no .
C32 H36 0.94(4) no .
C33 H35 0.88(4) no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Zn1 O6 2.9424(16) no .
Zn1 O11 3.0332(18) no .
F2 F4 3.1388(19) no 2_556
F2 F5 3.1912(16) no 2_556
F2 O6 3.361(2) no 2_556
F2 O8 3.426(2) no 2_556
F2 O10 2.874(2) no .
F2 O11 3.191(2) no .
F2 N12 3.4473(17) no 2_555
F2 N34 3.276(2) no 2_555
F2 C17 3.388(3) no 1_456
F2 C17 3.2405(19) no 2_555
F2 C22 3.388(2) no 2_555
F2 C24 3.081(2) no 2_556
F2 C27 3.377(3) no 1_456
F2 C27 3.3637(16) no 2_555
F2 C31 3.283(2) no 2_556
F3 O10 2.723(2) no .
F3 O11 3.3923(19) no .
F3 N12 3.459(2) no 2_555
F3 C26 3.474(2) no 2_555
F3 C27 3.598(2) no 2_555
F3 C29 3.323(3) no 1_455
F4 F7 3.530(2) no 2_556
F4 O6 2.6900(16) no .
F4 O8 3.456(2) no .
F4 C20 3.504(3) no 2_655
F4 C25 3.239(3) no 2_655
F4 C27 3.5317(19) no 2_655
F5 F7 3.594(2) no 2_556
F5 O6 3.4577(16) no .
F5 O8 2.6550(17) no .
F5 O11 3.529(2) no 2_556
F5 C21 3.504(3) no 2_555
F5 C29 3.563(2) no 1_445
F5 C30 3.416(3) no 1_445
F7 O10 3.485(2) no .
F7 O11 2.656(3) no .
F7 O11 3.497(2) no 2_566
F7 C29 3.4481(18) no 2_666
F7 C32 3.285(4) no 2_566
F9 O6 3.0568(13) no .
F9 O8 3.0347(18) no .
F9 N13 3.4388(19) no 2_555
F9 N15 3.3268(16) no 2_555
F9 C16 3.140(2) no 2_555
O6 N13 3.377(2) no .
O6 N34 3.456(2) no 1_556
O6 C16 3.169(2) no .
O6 C17 3.397(2) no 1_556
O6 C25 3.567(3) no 2_655
O6 C27 3.272(3) no 2_655
O8 C22 3.354(2) no 2_555
O8 C26 3.575(3) no 2_555
O10 N12 3.3070(16) no 2_555
O10 C22 3.129(2) no 2_555
O10 C26 3.2838(16) no 2_555
O11 N13 3.591(3) no .
O11 N15 3.5256(18) no 2_666
O11 N34 3.514(3) no 1_556
O11 C29 3.406(2) no 2_666
O11 C30 3.283(2) no 2_666
O11 C32 3.341(4) no .
N12 C21 3.248(2) no .
N12 C25 3.364(2) no .
N15 C21 3.259(3) no .
N15 C29 3.432(3) no .
N34 C24 3.520(2) no 1_554
C16 C21 3.420(3) no .
C16 C28 2.963(3) no .
C17 C33 3.545(3) no 2_665
C18 C22 3.480(2) no .
C18 C27 3.248(3) no .
C18 C29 2.7856(19) no .
C20 C21 2.768(3) no .
C25 C26 3.455(3) no 2_655
C25 C28 2.782(3) no .
C30 C32 3.591(5) no .
Zn1 H14 3.18(3) no .
Zn1 H36 3.04(3) no .
Zn1 H43 3.12(3) no 1_556
Zn1 H44 3.19(2) no 1_556
Zn1 H44 3.37(2) no 2_555
Zn1 H45 3.58(2) no 2_555
F2 H42 2.93(3) no 1_456
F2 H43 2.91(3) no 1_456
F2 H43 3.59(2) no 2_555
F3 H14 3.45(2) no 1_455
F3 H36 3.56(4) no 2_566
F3 H41 3.11(3) no 1_455
F3 H43 2.71(3) no 1_456
F3 H46 2.85(2) no 2_555
F4 H40 2.99(3) no 2_655
F4 H42 2.824(18) no 2_655
F4 H47 3.45(2) no 2_655
F5 H37 2.71(3) no 1_445
F5 H38 3.50(2) no 1_445
F5 H38 3.375(19) no 2_555
F5 H39 2.54(3) no 2_555
F5 H41 3.24(3) no 1_445
F5 H44 3.17(2) no 2_555
F7 H36 2.55(4) no 2_566
F7 H41 2.59(2) no 2_666
F7 H43 3.51(2) no 1_456
F7 H47 3.589(18) no 2_666
F9 H14 3.29(2) no 2_555
F9 H38 3.59(2) no 2_555
F9 H39 2.90(3) no 2_555
F9 H40 3.39(2) no 2_655
F9 H47 3.20(3) no 2_655
O6 H14 2.52(2) no .
O6 H40 2.70(3) no 2_655
O6 H42 2.40(3) no 2_655
O6 H43 2.927(18) no 1_556
O6 H46 3.54(3) no 2_655
O8 H39 3.311(17) no 2_555
O8 H44 2.53(2) no 2_555
O8 H45 2.69(3) no 2_555
O10 H36 3.23(3) no .
O10 H44 3.28(2) no 1_556
O10 H44 2.89(2) no 2_555
O10 H45 2.771(17) no 2_555
O10 H46 3.290(19) no 2_555
O10 H47 3.23(2) no 1_455
O11 H36 2.58(4) no .
O11 H37 2.54(3) no 2_666
O11 H41 2.60(3) no 2_666
O11 H44 3.40(2) no 1_556
N12 H35 3.28(3) no 2_665
N12 H39 3.27(3) no .
N12 H40 3.45(2) no .
N12 H43 3.14(3) no .
N13 H35 3.08(3) no .
N13 H43 3.44(3) no 1_556
N15 H36 3.11(4) no .
N15 H39 3.21(2) no .
N15 H41 3.53(3) no .
N34 H35 2.98(2) no 2_665
N34 H42 3.12(3) no .
C16 H35 3.02(4) no .
C16 H36 3.03(4) no .
C16 H37 3.15(3) no .
C16 H38 3.13(3) no .
C16 H39 3.37(3) no .
C16 H43 3.52(3) no 1_556
C17 H35 2.80(3) no 2_665
C17 H42 3.43(3) no 2_654
C17 H44 3.06(3) no .
C18 H40 3.33(2) no 2_655
C18 H42 3.24(3) no .
C18 H46 3.45(3) no 2_655
C18 H47 3.29(2) no .
C19 H36 3.03(3) no .
C19 H37 3.55(2) no 2_666
C19 H41 3.41(2) no 2_666
C19 H44 3.34(2) no 1_556
C20 H45 3.45(3) no 2_655
C20 H46 3.01(2) no 2_655
C21 H14 3.02(3) no .
C21 H37 3.26(3) no .
C21 H38 2.68(3) no .
C21 H38 3.00(3) no 2_665
C21 H40 3.29(3) no .
C21 H41 3.26(2) no .
C21 H45 2.615(18) no .
C21 H46 3.25(3) no .
C22 H35 3.25(3) no 2_665
C22 H37 3.58(3) no 2_665
C22 H39 3.53(2) no .
C22 H42 3.05(3) no .
C22 H43 3.08(3) no .
C22 H45 2.55(3) no .
C22 H46 3.16(3) no .
C23 H41 3.458(18) no 2_666
C23 H43 3.26(2) no 1_456
C24 H14 3.37(2) no .
C24 H40 3.43(3) no 2_655
C24 H42 3.16(3) no 2_655
C24 H44 3.53(3) no 2_555
C25 H39 3.29(3) no .
C25 H41 3.24(2) no .
C25 H42 3.30(2) no .
C25 H45 3.23(2) no .
C25 H45 3.37(3) no 2_655
C25 H46 2.587(16) no .
C25 H46 2.92(3) no 2_655
C26 H39 2.68(3) no .
C26 H40 2.67(2) no .
C26 H40 3.31(3) no 2_655
C26 H42 2.74(3) no .
C26 H44 2.76(2) no .
C27 H35 3.02(4) no 2_665
C27 H40 3.52(2) no .
C27 H43 3.26(3) no 2_654
C27 H44 3.09(3) no .
C27 H45 3.25(3) no .
C27 H46 2.74(3) no .
C28 H14 2.75(3) no .
C28 H38 2.99(3) no 2_665
C28 H47 3.27(3) no .
C29 H14 3.46(3) no .
C29 H37 2.58(4) no .
C29 H38 3.26(3) no .
C29 H39 3.28(2) no .
C29 H40 3.31(3) no .
C30 H14 2.81(2) no .
C30 H35 2.70(4) no .
C30 H38 2.92(3) no 2_665
C30 H39 2.667(18) no .
C30 H39 3.51(2) no 2_665
C30 H41 2.69(3) no .
C31 H39 3.17(3) no 2_555
C31 H40 3.43(3) no 2_655
C31 H42 3.52(2) no 2_655
C32 H14 3.01(3) no .
C32 H47 3.56(2) no 1_455
C33 H14 3.03(3) no .
C33 H37 2.71(4) no .
C33 H38 2.72(3) no .
H14 H37 3.48(4) no .
H14 H38 3.45(4) no .
H14 H39 3.09(3) no .
H14 H43 3.26(4) no 1_556
H35 H36 2.56(5) no .
H35 H37 2.70(6) no .
H35 H38 2.74(5) no .
H35 H42 3.43(5) no 2_665
H35 H43 3.13(4) no 2_665
H36 H47 3.39(3) no 1_455
H37 H38 3.19(4) no 2_665
H37 H39 3.54(3) no .
H37 H39 3.17(4) no 2_665
H37 H41 2.43(5) no .
H37 H44 3.47(3) no 2_665
H38 H38 2.23(4) no 2_665
H38 H39 2.54(3) no .
H38 H39 2.90(4) no 2_665
H38 H41 3.52(4) no .
H39 H44 3.31(3) no .
H39 H45 2.48(3) no .
H39 H46 3.54(4) no .
H40 H42 2.97(3) no .
H40 H45 3.48(3) no .
H40 H45 3.07(4) no 2_655
H40 H46 2.40(3) no .
H40 H46 3.05(4) no 2_655
H40 H47 2.40(2) no .
H41 H47 2.30(4) no .
H42 H43 2.60(4) no .
H42 H43 2.95(3) no 2_654
H42 H46 2.72(4) no .
H44 H44 3.44(2) no 2_554
H44 H45 2.48(3) no .
H44 H46 3.48(4) no .
H45 H47 3.24(3) no 2_655
H46 H47 3.21(3) no 2_655
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 Zn1 O10 C19 169.58(10) no . . .
O10 Zn1 O8 C24 178.90(9) no . . .
O8 Zn1 N13 C16 -43.41(14) no . . .
O8 Zn1 N13 C32 136.39(9) no . . .
N13 Zn1 O8 C24 58.98(11) no . . .
O8 Zn1 N34 C17 84.76(10) no . 1_556 1_556
O8 Zn1 N34 C22 -87.08(12) no . 1_556 1_556
N34 Zn1 O8 C24 -67.42(10) no 1_556 . .
O10 Zn1 N13 C16 -153.25(10) no . . .
O10 Zn1 N13 C32 26.55(11) no . . .
N13 Zn1 O10 C19 -67.61(11) no . . .
O10 Zn1 N34 C17 -173.00(9) no . 1_556 1_556
O10 Zn1 N34 C22 15.16(13) no . 1_556 1_556
N34 Zn1 O10 C19 60.73(11) no 1_556 . .
N13 Zn1 N34 C17 -44.29(12) no . 1_556 1_556
N13 Zn1 N34 C22 143.87(11) no . 1_556 1_556
N34 Zn1 N13 C16 79.28(12) no 1_556 . .
N34 Zn1 N13 C32 -100.92(11) no 1_556 . .
Zn1 O8 C24 O6 -10.5(2) no . . .
Zn1 O8 C24 C31 170.82(9) no . . .
Zn1 O10 C19 O11 6.0(3) no . . .
Zn1 O10 C19 C23 -172.02(9) no . . .
C22 N12 C26 C18 -108.49(17) no . . .
C26 N12 C22 N34 -176.63(12) no . . .
C22 N12 C27 C17 -0.10(15) no . . .
C27 N12 C22 N34 -0.05(16) no . . .
C26 N12 C27 C17 176.48(11) no . . .
C27 N12 C26 C18 75.5(2) no . . .
Zn1 N13 C16 N15 179.58(9) no . . .
Zn1 N13 C32 C33 -179.16(10) no . . .
C16 N13 C32 C33 0.7(2) no . . .
C32 N13 C16 N15 -0.25(19) no . . .
C16 N15 C30 C28 -3.7(3) no . . .
C30 N15 C16 N13 -178.24(15) no . . .
C16 N15 C33 C32 0.7(2) no . . .
C33 N15 C16 N13 -0.26(19) no . . .
C30 N15 C33 C32 178.83(14) no . . .
C33 N15 C30 C28 178.56(15) no . . .
Zn1 N34 C17 C27 -173.57(8) no 1_554 . .
Zn1 N34 C22 N12 173.25(9) no 1_554 . .
C17 N34 C22 N12 0.19(16) no . . .
C22 N34 C17 C27 -0.25(16) no . . .
N34 C17 C27 N12 0.22(17) no . . .
C21 C18 C25 C20 0.5(3) no . . .
C25 C18 C21 C28 -0.2(3) no . . .
C21 C18 C26 N12 83.1(2) no . . .
C26 C18 C21 C28 -179.27(16) no . . .
C25 C18 C26 N12 -96.0(2) no . . .
C26 C18 C25 C20 179.60(15) no . . .
O10 C19 C23 F2 71.98(19) no . . .
O10 C19 C23 F3 -46.7(2) no . . .
O10 C19 C23 F7 -169.13(16) no . . .
O11 C19 C23 F2 -106.2(2) no . . .
O11 C19 C23 F3 135.06(18) no . . .
O11 C19 C23 F7 12.6(3) no . . .
C25 C20 C29 C28 -0.4(3) no . . .
C29 C20 C25 C18 -0.2(3) no . . .
C18 C21 C28 C29 -0.4(3) no . . .
C18 C21 C28 C30 177.23(16) no . . .
O6 C24 C31 F4 30.2(2) no . . .
O6 C24 C31 F5 150.65(16) no . . .
O6 C24 C31 F9 -89.9(2) no . . .
O8 C24 C31 F4 -150.99(16) no . . .
O8 C24 C31 F5 -30.5(2) no . . .
O8 C24 C31 F9 88.9(2) no . . .
C21 C28 C29 C20 0.7(3) no . . .
C21 C28 C30 N15 80.5(2) no . . .
C29 C28 C30 N15 -101.9(2) no . . .
C30 C28 C29 C20 -176.96(18) no . . .
N13 C32 C33 N15 -0.8(2) no . . .
