# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ykt260_2_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1421532'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C32 H28 F6 N8 O4 Zn'
_chemical_formula_moiety         'C32 H28 F6 N8 O4 Zn'
_chemical_formula_weight         767.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.8018(15)
_cell_length_b                   9.2775(16)
_cell_length_c                   11.3673(19)
_cell_angle_alpha                82.433(2)
_cell_angle_beta                 68.031(2)
_cell_angle_gamma                67.635(2)
_cell_volume                     796.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392.00
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4379
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3319
_reflns_number_gt                3284
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0723
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         3319
_refine_ls_number_parameters     288
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0460P)²+0.5280P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0 0.0 0.5 0.01070(8) Uani 1 1 d . . .
F6 F 1.63502(13) 0.09300(13) 0.23733(9) 0.0277(2) Uani 1 2 d . . .
F15 F 1.60770(13) -0.12709(12) 0.30593(11) 0.0337(3) Uani 1 2 d . . .
F24 F 1.49798(13) -0.00169(12) 0.16705(9) 0.0246(2) Uani 1 2 d . . .
O2 O 1.32399(17) 0.22467(14) 0.41970(12) 0.0299(3) Uani 1 2 d . . .
O7 O 1.25142(14) 0.01906(13) 0.41127(10) 0.0190(2) Uani 1 2 d . . .
N4 N 0.97698(15) 0.19753(14) 0.83111(11) 0.0136(2) Uani 1 2 d . . .
N8 N 0.67244(15) 0.41393(14) 0.37890(10) 0.0125(2) Uani 1 2 d . . .
N9 N 0.96800(15) 0.07620(14) 0.68081(11) 0.0131(2) Uani 1 2 d . . .
N10 N 0.86754(16) 0.23073(14) 0.44747(11) 0.0134(2) Uani 1 2 d . . .
C3 C 1.52315(19) 0.01623(17) 0.27268(14) 0.0161(3) Uani 1 2 d . . .
C11 C 0.89269(18) 0.09550(17) 0.89115(13) 0.0143(3) Uani 1 2 d . . .
C12 C 0.77555(18) 0.40309(16) 1.10484(13) 0.0129(3) Uani 1 2 d . . .
C13 C 0.89553(19) 0.36905(17) 0.43876(13) 0.0154(3) Uani 1 2 d . . .
C14 C 0.73260(19) 0.26286(16) 0.41051(13) 0.0134(3) Uani 1 2 d . . .
C16 C 0.88895(18) 0.02097(16) 0.79745(13) 0.0144(3) Uani 1 2 d . . .
C17 C 0.53774(18) 0.48557(17) 0.32126(13) 0.0147(3) Uani 1 2 d . . .
C18 C 0.61614(18) 0.50951(16) 1.18045(13) 0.0131(3) Uani 1 2 d . . .
C19 C 1.01949(18) 0.18166(17) 0.70522(13) 0.0137(3) Uani 1 2 d . . .
C20 C 0.84221(18) 0.42432(17) 0.97476(13) 0.0144(3) Uani 1 2 d . . .
C21 C 1.01115(19) 0.30489(18) 0.89376(14) 0.0165(3) Uani 1 2 d . . .
C22 C 0.5247(2) 0.63792(17) 1.12469(14) 0.0186(3) Uani 1 2 d . . .
C23 C 0.77553(19) 0.48303(17) 0.39706(13) 0.0152(3) Uani 1 2 d . . .
C25 C 0.7489(2) 0.55342(19) 0.91962(14) 0.0216(3) Uani 1 2 d . . .
C26 C 0.5908(2) 0.65968(19) 0.99451(15) 0.0246(3) Uani 1 2 d . . .
C27 C 1.34676(18) 0.09858(17) 0.38035(13) 0.0152(3) Uani 1 2 d . . .
H5 H 0.792(3) 0.571(3) 0.831(2) 0.034(6) Uiso 1 2 d . . .
H28 H 0.533(3) 0.744(3) 0.959(2) 0.030(5) Uiso 1 2 d . . .
H29 H 0.417(3) 0.711(2) 1.1770(19) 0.022(5) Uiso 1 2 d . . .
H30 H 0.845(2) 0.090(2) 0.9817(19) 0.018(4) Uiso 1 2 d . . .
H31 H 0.838(2) 0.316(2) 1.1422(17) 0.014(4) Uiso 1 2 d . . .
H32 H 1.078(3) 0.355(2) 0.8282(18) 0.017(4) Uiso 1 2 d . . .
H33 H 1.080(3) 0.244(2) 0.9465(19) 0.020(5) Uiso 1 2 d . . .
H34 H 0.988(3) 0.372(2) 0.4627(19) 0.023(5) Uiso 1 2 d . . .
H35 H 0.685(3) 0.193(2) 0.4057(18) 0.018(4) Uiso 1 2 d . . .
H36 H 0.457(2) 0.587(2) 0.3607(18) 0.016(4) Uiso 1 2 d . . .
H37 H 0.476(2) 0.420(2) 0.3376(17) 0.015(4) Uiso 1 2 d . . .
H38 H 0.750(3) 0.588(3) 0.388(2) 0.031(5) Uiso 1 2 d . . .
H39 H 1.082(3) 0.234(2) 0.6448(19) 0.018(4) Uiso 1 2 d . . .
H40 H 0.842(3) -0.057(2) 0.8035(19) 0.021(5) Uiso 1 2 d . . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O7 2.1276(13) yes . .
Zn1 O7 2.1276(13) yes . 2_756
Zn1 N9 2.1451(14) yes . .
Zn1 N9 2.1451(14) yes . 2_756
Zn1 N10 2.1408(12) yes . .
Zn1 N10 2.1408(12) yes . 2_756
F6 C3 1.342(2) yes . .
F15 C3 1.3378(17) yes . .
F24 C3 1.341(2) yes . .
O2 C27 1.225(2) yes . .
O7 C27 1.247(2) yes . .
N4 C11 1.378(2) yes . .
N4 C19 1.3500(19) yes . .
N4 C21 1.471(3) yes . .
N8 C14 1.3486(18) yes . .
N8 C17 1.464(2) yes . .
N8 C23 1.376(3) yes . .
N9 C16 1.3809(18) yes . .
N9 C19 1.320(2) yes . .
N10 C13 1.381(2) yes . .
N10 C14 1.322(2) yes . .
C3 C27 1.5537(17) yes . .
C11 C16 1.361(3) yes . .
C12 C18 1.3961(16) yes . .
C12 C20 1.3898(19) yes . .
C13 C23 1.361(2) yes . .
C17 C18 1.5113(19) yes . 1_554
C18 C22 1.386(2) yes . .
C20 C21 1.5090(17) yes . .
C20 C25 1.393(2) yes . .
C22 C26 1.391(2) yes . .
C25 C26 1.3871(19) yes . .
C11 H30 0.96(2) no . .
C12 H31 0.938(18) no . .
C13 H34 0.96(3) no . .
C14 H35 0.92(3) no . .
C16 H40 0.95(3) no . .
C17 H36 0.975(17) no . .
C17 H37 0.93(2) no . .
C19 H39 0.92(2) no . .
C21 H32 0.95(2) no . .
C21 H33 0.99(2) no . .
C22 H29 0.953(17) no . .
C23 H38 0.91(2) no . .
C25 H5 0.95(2) no . .
C26 H28 0.89(2) no . .

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_2
_geom_angle_site_symmetry_3
O7 Zn1 O7 180.00(6) yes . . 2_756
O7 Zn1 N9 92.93(5) yes . . .
O7 Zn1 N9 87.07(5) yes . . 2_756
O7 Zn1 N10 92.87(5) yes . . .
O7 Zn1 N10 87.13(5) yes . . 2_756
O7 Zn1 N9 87.07(5) yes 2_756 . .
O7 Zn1 N9 92.93(5) yes 2_756 . 2_756
O7 Zn1 N10 87.13(5) yes 2_756 . .
O7 Zn1 N10 92.87(5) yes 2_756 . 2_756
N9 Zn1 N9 180.00(7) yes . . 2_756
N9 Zn1 N10 92.98(5) yes . . .
N9 Zn1 N10 87.02(5) yes . . 2_756
N9 Zn1 N10 87.02(5) yes 2_756 . .
N9 Zn1 N10 92.98(5) yes 2_756 . 2_756
N10 Zn1 N10 180.00(7) yes . . 2_756
Zn1 O7 C27 150.39(9) yes . . .
C11 N4 C19 107.21(15) yes . . .
C11 N4 C21 125.94(12) yes . . .
C19 N4 C21 126.85(13) yes . . .
C14 N8 C17 126.17(16) yes . . .
C14 N8 C23 107.02(14) yes . . .
C17 N8 C23 126.40(13) yes . . .
Zn1 N9 C16 125.89(12) yes . . .
Zn1 N9 C19 128.46(9) yes . . .
C16 N9 C19 105.64(13) yes . . .
Zn1 N10 C13 132.84(12) yes . . .
Zn1 N10 C14 121.55(12) yes . . .
C13 N10 C14 105.58(12) yes . . .
F6 C3 F15 107.15(13) yes . . .
F6 C3 F24 105.78(12) yes . . .
F6 C3 C27 114.13(14) yes . . .
F15 C3 F24 106.06(13) yes . . .
F15 C3 C27 111.50(12) yes . . .
F24 C3 C27 111.70(14) yes . . .
N4 C11 C16 106.01(12) yes . . .
C18 C12 C20 120.66(13) yes . . .
N10 C13 C23 109.55(17) yes . . .
N8 C14 N10 111.57(16) yes . . .
N9 C16 C11 109.70(15) yes . . .
N8 C17 C18 112.15(11) yes . . 1_554
C12 C18 C17 121.58(12) yes . . 1_556
C12 C18 C22 119.35(12) yes . . .
C17 C18 C22 119.04(10) yes 1_556 . .
N4 C19 N9 111.43(13) yes . . .
C12 C20 C21 119.95(12) yes . . .
C12 C20 C25 119.52(11) yes . . .
C21 C20 C25 120.49(12) yes . . .
N4 C21 C20 111.33(14) yes . . .
C18 C22 C26 120.21(12) yes . . .
N8 C23 C13 106.27(14) yes . . .
C20 C25 C26 119.97(13) yes . . .
C22 C26 C25 120.28(15) yes . . .
O2 C27 O7 131.45(12) yes . . .
O2 C27 C3 117.71(15) yes . . .
O7 C27 C3 110.85(14) yes . . .
N4 C11 H30 122.4(15) no . . .
C16 C11 H30 131.5(15) no . . .
C18 C12 H31 119.6(10) no . . .
C20 C12 H31 119.7(10) no . . .
N10 C13 H34 119.1(12) no . . .
C23 C13 H34 131.3(12) no . . .
N8 C14 H35 123.1(12) no . . .
N10 C14 H35 125.3(12) no . . .
N9 C16 H40 120.8(12) no . . .
C11 C16 H40 129.5(12) no . . .
N8 C17 H36 110.5(15) no . . .
N8 C17 H37 106.3(12) no . . .
C18 C17 H36 108.0(11) no 1_554 . .
C18 C17 H37 111.2(12) no 1_554 . .
H36 C17 H37 108.6(17) no . . .
N4 C19 H39 123.5(16) no . . .
N9 C19 H39 125.0(16) no . . .
N4 C21 H32 106.8(15) no . . .
N4 C21 H33 108.7(14) no . . .
C20 C21 H32 110.0(10) no . . .
C20 C21 H33 110.0(10) no . . .
H32 C21 H33 110.0(19) no . . .
C18 C22 H29 119.0(13) no . . .
C26 C22 H29 120.8(13) no . . .
N8 C23 H38 120.9(18) no . . .
C13 C23 H38 132.5(19) no . . .
C20 C25 H5 121.3(12) no . . .
C26 C25 H5 118.7(12) no . . .
C22 C26 H28 120.1(12) no . . .
C25 C26 H28 119.6(12) no . . .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O7 Zn1 N9 C16 -143.02(8) no . . . .
O7 Zn1 N9 C19 36.09(9) no . . . .
N9 Zn1 O7 C27 -59.11(18) no . . . .
O7 Zn1 N9 C16 -36.98(8) no . . 2_756 2_756
O7 Zn1 N9 C19 143.91(9) no . . 2_756 2_756
N9 Zn1 O7 C27 120.89(18) no 2_756 . . .
O7 Zn1 N10 C13 -36.86(9) no . . . .
O7 Zn1 N10 C14 140.86(8) no . . . .
N10 Zn1 O7 C27 34.02(18) no . . . .
O7 Zn1 N10 C13 -143.14(9) no . . 2_756 2_756
O7 Zn1 N10 C14 39.14(8) no . . 2_756 2_756
N10 Zn1 O7 C27 -145.98(18) no 2_756 . . .
O7 Zn1 N9 C16 36.98(8) no 2_756 . . .
O7 Zn1 N9 C19 -143.91(9) no 2_756 . . .
N9 Zn1 O7 C27 -120.89(18) no . . 2_756 2_756
O7 Zn1 N9 C16 143.02(8) no 2_756 . 2_756 2_756
O7 Zn1 N9 C19 -36.09(9) no 2_756 . 2_756 2_756
N9 Zn1 O7 C27 59.11(18) no 2_756 . 2_756 2_756
O7 Zn1 N10 C13 143.14(9) no 2_756 . . .
O7 Zn1 N10 C14 -39.14(8) no 2_756 . . .
N10 Zn1 O7 C27 145.98(18) no . . 2_756 2_756
O7 Zn1 N10 C13 36.86(9) no 2_756 . 2_756 2_756
O7 Zn1 N10 C14 -140.86(8) no 2_756 . 2_756 2_756
N10 Zn1 O7 C27 -34.02(18) no 2_756 . 2_756 2_756
N9 Zn1 N10 C13 56.23(9) no . . . .
N9 Zn1 N10 C14 -126.06(8) no . . . .
N10 Zn1 N9 C16 123.95(9) no . . . .
N10 Zn1 N9 C19 -56.94(9) no . . . .
N9 Zn1 N10 C13 123.77(9) no . . 2_756 2_756
N9 Zn1 N10 C14 -53.94(8) no . . 2_756 2_756
N10 Zn1 N9 C16 -56.05(9) no 2_756 . . .
N10 Zn1 N9 C19 123.06(9) no 2_756 . . .
N9 Zn1 N10 C13 -123.77(9) no 2_756 . . .
N9 Zn1 N10 C14 53.94(8) no 2_756 . . .
N10 Zn1 N9 C16 56.05(9) no . . 2_756 2_756
N10 Zn1 N9 C19 -123.06(9) no . . 2_756 2_756
N9 Zn1 N10 C13 -56.23(9) no 2_756 . 2_756 2_756
N9 Zn1 N10 C14 126.06(8) no 2_756 . 2_756 2_756
N10 Zn1 N9 C16 -123.95(9) no 2_756 . 2_756 2_756
N10 Zn1 N9 C19 56.94(9) no 2_756 . 2_756 2_756
Zn1 O7 C27 O2 18.6(4) no . . . .
Zn1 O7 C27 C3 -161.47(15) no . . . .
C11 N4 C19 N9 -0.02(14) no . . . .
C19 N4 C11 C16 0.34(13) no . . . .
C11 N4 C21 C20 -63.53(16) no . . . .
C21 N4 C11 C16 179.52(10) no . . . .
C19 N4 C21 C20 115.49(13) no . . . .
C21 N4 C19 N9 -179.19(11) no . . . .
C14 N8 C17 C18 -101.71(14) no . . . 1_554
C17 N8 C14 N10 172.95(9) no . . . .
C14 N8 C23 C13 0.30(12) no . . . .
C23 N8 C14 N10 -0.11(13) no . . . .
C17 N8 C23 C13 -172.74(9) no . . . .
C23 N8 C17 C18 70.04(16) no . . . 1_554
Zn1 N9 C16 C11 179.80(7) no . . . .
Zn1 N9 C19 N4 -179.56(7) no . . . .
C16 N9 C19 N4 -0.30(14) no . . . .
C19 N9 C16 C11 0.52(13) no . . . .
Zn1 N10 C13 C23 178.30(7) no . . . .
Zn1 N10 C14 N8 -178.39(6) no . . . .
C13 N10 C14 N8 -0.13(13) no . . . .
C14 N10 C13 C23 0.32(13) no . . . .
F6 C3 C27 O2 2.0(2) no . . . .
F6 C3 C27 O7 -177.94(12) no . . . .
F15 C3 C27 O2 123.62(16) no . . . .
F15 C3 C27 O7 -56.4(2) no . . . .
F24 C3 C27 O2 -117.90(16) no . . . .
F24 C3 C27 O7 62.13(16) no . . . .
N4 C11 C16 N9 -0.53(14) no . . . .
C18 C12 C20 C21 -177.63(15) no . . . .
C18 C12 C20 C25 0.2(3) no . . . .
C20 C12 C18 C17 177.63(16) no . . . 1_556
C20 C12 C18 C22 -0.4(3) no . . . .
N10 C13 C23 N8 -0.39(13) no . . . .
N8 C17 C18 C12 35.5(2) no . . 1_554 1_554
N8 C17 C18 C22 -146.42(14) no . . 1_554 1_554
C12 C18 C22 C26 0.4(3) no . . . .
C17 C18 C22 C26 -177.67(15) no 1_556 . . .
C12 C20 C21 N4 98.70(19) no . . . .
C12 C20 C25 C26 0.1(3) no . . . .
C21 C20 C25 C26 177.84(16) no . . . .
C25 C20 C21 N4 -79.1(2) no . . . .
C18 C22 C26 C25 -0.2(3) no . . . .
C20 C25 C26 C22 -0.0(3) 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_1
_geom_contact_site_symmetry_2
Zn1 C13 3.2416(16) no . 2_756
Zn1 C14 3.0482(15) no . 2_756
Zn1 C16 3.1594(15) no . 2_756
Zn1 C19 3.1411(19) no . 2_756
Zn1 C27 3.2699(17) no . 2_756
F6 O2 2.6758(14) no . .
F6 O7 3.4915(17) no . .
F6 N4 3.3305(14) no . 2_856
F6 C12 3.500(2) no . 1_654
F6 C14 3.195(2) no . 1_655
F6 C17 3.583(2) no . 1_655
F6 C19 3.3642(18) no . 2_856
F15 O2 3.3244(15) no . .
F15 O2 3.340(2) no . 2_856
F15 O7 2.7365(14) no . .
F15 N4 3.2259(17) no . 2_856
F15 C19 3.079(2) no . 2_856
F15 C21 3.1946(15) no . 2_856
F15 C23 3.5257(18) no . 1_645
F24 O2 3.2945(17) no . .
F24 O7 2.7872(13) no . .
F24 C16 3.348(2) no . 2_756
F24 C22 3.348(2) no . 1_644
F24 C26 3.585(2) no . 1_644
F24 C26 3.421(2) no . 2_766
O2 C13 3.418(2) no . .
O2 C17 3.439(2) no . 1_655
O2 C19 3.4410(18) no . .
O2 C23 3.282(2) no . 2_766
O7 C13 3.4997(17) no . .
O7 C14 3.0826(18) no . 2_756
O7 C16 3.173(2) no . 2_756
O7 C19 3.3895(17) no . .
N4 C12 3.3652(19) no . .
N4 C25 3.204(2) no . .
N8 N8 3.2497(13) no . 2_666
N8 C12 2.9046(19) no . 1_554
N8 C17 3.2734(18) no . 2_666
N9 C14 3.2283(16) no . 2_756
N10 C16 3.3521(18) no . 2_756
N10 C19 3.563(2) no . .
C11 C11 3.554(2) no . 2_757
C11 C12 3.580(2) no . .
C11 C20 3.134(2) no . .
C12 C14 3.480(2) no . 1_556
C12 C23 3.497(2) no . 1_556
C12 C26 2.771(2) no . .
C14 C16 3.5624(17) no . 2_756
C14 C17 3.5532(19) no . 2_666
C14 C18 3.431(2) no . 1_554
C17 C23 3.3119(18) no . 2_666
C18 C23 3.202(3) no . 1_556
C18 C25 2.788(2) no . .
C19 C20 3.529(2) no . .
C20 C22 2.7846(17) no . .
Zn1 H34 3.38(2) no . .
Zn1 H34 3.38(2) no . 2_756
Zn1 H35 3.16(2) no . .
Zn1 H35 3.16(2) no . 2_756
Zn1 H39 3.31(3) no . .
Zn1 H39 3.31(3) no . 2_756
Zn1 H40 3.257(19) no . .
Zn1 H40 3.257(19) no . 2_756
F6 H28 3.06(3) no . 2_766
F6 H30 2.796(18) no . 1_654
F6 H31 3.07(2) no . 1_654
F6 H33 3.499(18) no . 2_856
F6 H35 2.47(3) no . 1_655
F6 H37 2.988(19) no . 1_655
F6 H39 3.59(2) no . 2_856
F15 H29 3.39(3) no . 1_644
F15 H32 2.777(16) no . 2_856
F15 H33 3.099(17) no . 2_856
F15 H35 3.477(18) no . 2_756
F15 H36 3.29(2) no . 1_645
F15 H38 2.67(2) no . 1_645
F15 H39 2.77(2) no . 2_856
F24 H28 3.41(3) no . 1_644
F24 H28 2.59(2) no . 2_766
F24 H29 2.98(3) no . 1_644
F24 H30 3.34(2) no . 1_654
F24 H33 3.365(17) no . 2_856
F24 H40 2.72(2) no . 2_756
O2 H5 3.47(3) no . 2_766
O2 H34 2.62(2) no . .
O2 H35 3.02(2) no . 1_655
O2 H37 2.53(2) no . 1_655
O2 H38 2.70(3) no . 2_766
O2 H39 2.632(18) no . .
O7 H34 3.183(18) no . .
O7 H35 2.73(2) no . 2_756
O7 H39 3.07(2) no . .
O7 H40 2.79(2) no . 2_756
N4 H5 3.22(2) no . .
N4 H29 3.28(2) no . 2_667
N4 H30 3.45(2) no . 2_757
N4 H31 3.46(2) no . .
N4 H40 3.12(3) no . .
N8 H31 2.624(18) no . 1_554
N8 H34 3.13(3) no . .
N8 H36 2.746(19) no . 2_666
N8 H37 3.33(2) no . 2_666
N9 H29 3.107(17) no . 2_667
N9 H30 3.18(2) no . .
N9 H34 3.46(2) no . .
N9 H35 3.021(16) no . 2_756
N10 H31 3.54(2) no . 1_554
N10 H36 2.902(15) no . 2_666
N10 H38 3.13(2) no . .
N10 H39 3.44(3) no . .
N10 H40 3.144(17) no . 2_756
C3 H28 3.27(2) no . 2_766
C3 H33 3.588(16) no . 2_856
C3 H35 3.32(3) no . 1_655
C3 H40 3.50(3) no . 2_756
C11 H28 3.29(2) no . 2_667
C11 H29 2.96(2) no . 2_667
C11 H30 3.04(2) no . 2_757
C11 H31 3.51(2) no . .
C11 H32 3.26(2) no . .
C11 H33 2.78(3) no . .
C11 H33 3.41(2) no . 2_757
C11 H39 3.077(19) no . .
C12 H5 3.27(2) no . .
C12 H29 3.258(18) no . .
C12 H30 3.14(2) no . .
C12 H32 3.220(17) no . .
C12 H32 3.27(3) no . 2_767
C12 H33 2.587(16) no . .
C12 H36 3.284(16) no . 1_556
C12 H37 2.927(17) no . 1_556
C13 H5 3.42(2) no . 2_766
C13 H34 3.40(3) no . 2_766
C13 H35 3.04(3) no . .
C13 H36 2.998(17) no . 2_666
C13 H37 3.347(15) no . 2_666
C13 H39 3.21(2) no . .
C14 H31 2.871(18) no . 1_554
C14 H34 3.05(3) no . .
C14 H36 3.203(18) no . .
C14 H36 2.727(18) no . 2_666
C14 H37 2.55(2) no . .
C14 H38 3.05(3) no . .
C14 H40 3.543(16) no . 2_756
C16 H29 2.833(18) no . 2_667
C16 H31 3.314(17) no . 2_757
C16 H33 3.57(2) no . 2_757
C16 H35 3.522(16) no . 2_756
C16 H39 3.04(2) no . .
C17 H29 2.63(2) no . 1_554
C17 H31 2.693(15) no . 1_554
C17 H35 2.748(19) no . .
C17 H38 2.75(3) no . .
C17 H38 3.50(2) no . 2_666
C18 H28 3.21(2) no . .
C18 H32 3.35(3) no . 2_767
C18 H38 3.27(3) no . 1_556
C19 H5 3.58(2) no . .
C19 H29 3.34(2) no . 2_667
C19 H30 3.106(19) no . .
C19 H32 2.56(3) no . .
C19 H33 3.14(3) no . .
C19 H34 3.12(2) no . .
C19 H35 3.498(17) no . 2_756
C19 H38 3.30(3) no . 2_766
C19 H40 3.05(2) no . .
C20 H28 3.21(2) no . .
C20 H30 3.09(2) no . .
C21 H5 2.70(2) no . .
C21 H30 2.78(2) no . .
C21 H31 2.655(17) no . .
C21 H38 3.38(2) no . 2_766
C21 H39 2.77(2) no . .
C22 H5 3.26(2) no . .
C22 H31 3.247(17) no . .
C22 H36 2.542(19) no . 1_556
C22 H37 2.955(18) no . 1_556
C23 H31 3.23(2) no . 1_554
C23 H32 2.909(19) no . 2_766
C23 H35 3.07(2) no . .
C23 H36 2.77(2) no . .
C23 H36 2.918(18) no . 2_666
C23 H37 3.22(3) no . .
C23 H37 3.002(16) no . 2_666
C23 H39 3.23(2) no . 2_766
C25 H29 3.273(17) no . .
C25 H31 3.250(19) no . .
C25 H32 2.651(17) no . .
C25 H33 3.304(19) no . .
C25 H33 3.57(3) no . 2_767
C26 H30 3.574(19) no . 2_667
C27 H34 3.097(17) no . .
C27 H35 3.52(3) no . 1_655
C27 H35 3.41(2) no . 2_756
C27 H37 3.49(2) no . 1_655
C27 H39 3.094(18) no . .
C27 H40 3.25(3) no . 2_756
H5 H28 2.29(3) no . .
H5 H32 2.54(3) no . .
H5 H34 3.26(3) no . 2_766
H5 H37 3.52(4) no . 2_666
H5 H39 3.52(3) no . .
H5 H40 3.60(4) no . 1_565
H28 H29 2.33(3) no . .
H28 H30 2.93(3) no . 2_667
H29 H30 3.31(3) no . 2_667
H29 H36 2.33(3) no . 1_556
H29 H37 3.04(3) no . 1_556
H29 H40 3.13(3) no . 2_667
H30 H30 2.76(3) no . 2_757
H30 H31 2.93(3) no . .
H30 H33 2.83(4) no . .
H30 H33 2.98(3) no . 2_757
H30 H40 2.60(4) no . .
H31 H32 3.45(2) no . .
H31 H32 3.48(3) no . 2_767
H31 H33 2.39(2) no . .
H31 H35 3.06(3) no . 1_556
H31 H36 3.56(2) no . 1_556
H31 H37 2.99(2) no . 1_556
H31 H40 3.14(3) no . 2_757
H32 H38 2.47(3) no . 2_766
H32 H39 2.48(3) no . .
H33 H39 3.44(3) no . .
H33 H40 3.29(3) no . 2_757
H34 H34 2.74(4) no . 2_766
H34 H36 3.56(3) no . 2_666
H34 H38 2.61(3) no . .
H34 H38 3.48(4) no . 2_766
H34 H39 2.53(3) no . .
H34 H39 3.59(3) no . 2_766
H35 H36 3.51(3) no . .
H35 H36 3.13(3) no . 2_666
H35 H37 2.47(3) no . .
H35 H38 3.59(2) no . 2_666
H36 H36 3.56(3) no . 2_666
H36 H38 2.71(4) no . .
H36 H38 3.35(3) no . 2_666
H37 H38 3.57(4) no . .
H37 H38 3.01(3) no . 2_666
H38 H39 2.52(4) no . 2_766

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ykt180_1_0m_1
_database_code_depnum_ccdc_archive 'CCDC 1421533'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H44 F6 N8 O4 Zn'
_chemical_formula_moiety         'C40 H44 F6 N8 O4 Zn'
_chemical_formula_weight         880.21
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5768(12)
_cell_length_b                   8.9341(7)
_cell_length_c                   15.9047(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.2940(10)
_cell_angle_gamma                90.0000
_cell_volume                     2015.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10687
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_theta_max         26.987
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4345
_reflns_number_gt                4135
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.1000
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         4345
_refine_ls_number_parameters     356
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0558P)²+2.0214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0 0.0 0.0 0.01293(10) Uani 1 2 d . . .
F4 F 1.35139(10) 0.03211(18) 0.21952(9) 0.0430(3) Uani 1 4 d . . .
F5 F 1.22639(12) 0.1291(4) 0.23766(12) 0.1209(13) Uani 1 4 d . . .
F20 F 1.31081(19) 0.2451(2) 0.16892(15) 0.1032(10) Uani 1 4 d . . .
O9 O 1.13573(9) 0.04081(16) 0.08508(8) 0.0212(3) Uani 1 4 d . . .
O28 O 1.27337(11) 0.01122(18) 0.04457(10) 0.0312(3) Uani 1 4 d . . .
N6 N 0.96249(10) -0.10097(16) 0.10820(9) 0.0152(3) Uani 1 4 d . . .
N7 N 0.95567(10) 0.21600(16) 0.03532(9) 0.0164(3) Uani 1 4 d . . .
N8 N 0.88031(10) 0.43147(16) 0.02876(9) 0.0165(3) Uani 1 4 d . . .
N31 N 0.88161(10) -0.18632(17) 0.19919(9) 0.0169(3) Uani 1 4 d . . .
C2 C 0.90257(11) 0.13579(18) 0.39394(11) 0.0151(3) Uani 1 4 d . . .
C3 C 0.81736(11) -0.07365(19) 0.31481(11) 0.0152(3) Uani 1 4 d . . .
C11 C 0.97416(12) -0.22667(19) 0.23179(11) 0.0180(3) Uani 1 4 d . . .
C12 C 0.88985(12) 0.0306(2) 0.32726(11) 0.0153(3) Uani 1 4 d . . .
C13 C 0.87923(12) 0.29078(19) -0.00280(11) 0.0167(3) Uani 1 4 d . . .
C14 C 0.75333(11) -0.07149(19) 0.36815(11) 0.0154(3) Uani 1 4 d . . .
C15 C 0.83728(12) 0.13794(19) 0.44586(11) 0.0167(3) Uani 1 4 d . . .
C16 C 0.87812(12) -0.10912(19) 0.12533(11) 0.0164(3) Uani 1 4 d . . .
C17 C 0.80696(13) -0.1942(2) 0.24626(12) 0.0206(4) Uani 1 4 d . . .
C18 C 1.00776(12) 0.3134(2) 0.09506(11) 0.0190(3) Uani 1 4 d . . .
C19 C 0.76280(12) 0.0353(2) 0.43300(11) 0.0158(3) Uani 1 4 d . . .
C21 C 0.96185(13) 0.4467(2) 0.09173(12) 0.0205(3) Uani 1 4 d . . .
C22 C 1.02301(12) -0.17361(19) 0.17496(11) 0.0169(3) Uani 1 4 d . . .
C23 C 0.98541(12) 0.24608(19) 0.40722(11) 0.0179(3) Uani 1 4 d . . .
C24 C 0.80417(13) 0.5407(2) 0.00658(12) 0.0196(3) Uani 1 4 d . . .
C25 C 1.22301(12) 0.0459(2) 0.09403(12) 0.0180(3) Uani 1 4 d . . .
C26 C 1.01888(15) 0.2886(3) 0.50249(13) 0.0272(4) Uani 1 4 d . . .
C27 C 0.95335(15) 0.3878(2) 0.35399(14) 0.0279(4) Uani 1 4 d . . .
C29 C 1.06989(14) 0.1790(3) 0.37762(17) 0.0343(5) Uani 1 4 d . . .
C30 C 1.27640(14) 0.1090(3) 0.18216(14) 0.0318(5) Uani 1 4 d . . .
H10 H 0.7047(15) -0.143(2) 0.3589(13) 0.017(5) Uiso 1 4 d . . .
H32 H 0.8413(15) 0.205(3) 0.4918(14) 0.020(5) Uiso 1 4 d . . .
H33 H 0.9292(16) 0.029(2) 0.2905(14) 0.015(5) Uiso 1 4 d . . .
H34 H 0.8311(16) 0.642(3) 0.0060(14) 0.022(5) Uiso 1 4 d . . .
H35 H 0.7706(18) 0.522(3) -0.0513(17) 0.024(6) Uiso 1 4 d . . .
H36 H 0.8289(15) 0.255(2) -0.0463(14) 0.016(5) Uiso 1 4 d . . .
H37 H 1.0646(18) 0.286(3) 0.1293(16) 0.028(6) Uiso 1 4 d . . .
H38 H 0.9757(17) 0.535(3) 0.1206(16) 0.024(6) Uiso 1 4 d . . .
H39 H 1.0870(17) -0.178(3) 0.1777(15) 0.025(6) Uiso 1 4 d . . .
H40 H 0.8246(16) -0.073(3) 0.0926(14) 0.017(5) Uiso 1 4 d . . .
H41 H 0.9927(17) -0.276(3) 0.2862(16) 0.028(6) Uiso 1 4 d . . .
H42 H 0.8113(16) -0.294(3) 0.2738(15) 0.024(6) Uiso 1 4 d . . .
H43 H 0.7452(17) -0.182(3) 0.2007(15) 0.026(6) Uiso 1 4 d . . .
H44 H 1.0717(19) 0.354(3) 0.5097(16) 0.034(7) Uiso 1 4 d . . .
H45 H 1.0356(19) 0.201(3) 0.5321(17) 0.033(6) Uiso 1 4 d . . .
H46 H 0.9708(18) 0.342(3) 0.5219(16) 0.028(6) Uiso 1 4 d . . .
H47 H 1.1252(18) 0.247(3) 0.3932(16) 0.028(6) Uiso 1 4 d . . .
H48 H 1.0552(18) 0.166(3) 0.3142(18) 0.036(7) Uiso 1 4 d . . .
H49 H 1.091(2) 0.076(3) 0.4081(18) 0.042(7) Uiso 1 4 d . . .
H50 H 1.0075(19) 0.460(3) 0.3618(17) 0.031(6) Uiso 1 4 d . . .
H51 H 0.9300(19) 0.364(3) 0.2925(18) 0.037(7) Uiso 1 4 d . . .
H52 H 0.9023(18) 0.439(3) 0.3754(16) 0.030(6) Uiso 1 4 d . . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Zn1 O9 2.1557(12) yes . .
Zn1 O9 2.1557(12) yes . 3_755
Zn1 N6 2.1229(15) yes . .
Zn1 N6 2.1229(15) yes . 3_755
Zn1 N7 2.1504(15) yes . .
Zn1 N7 2.1504(15) yes . 3_755
F4 C30 1.312(2) yes . .
F5 C30 1.280(3) yes . .
F20 C30 1.350(3) yes . .
O9 C25 1.248(2) yes . .
O28 C25 1.232(3) yes . .
N6 C16 1.321(2) yes . .
N6 C22 1.377(2) yes . .
N7 C13 1.321(2) yes . .
N7 C18 1.380(2) yes . .
N8 C13 1.352(2) yes . .
N8 C21 1.374(2) yes . .
N8 C24 1.459(2) yes . .
N31 C11 1.377(2) yes . .
N31 C16 1.353(2) yes . .
N31 C17 1.457(3) yes . .
C2 C12 1.397(2) yes . .
C2 C15 1.396(3) yes . .
C2 C23 1.535(2) yes . .
C3 C12 1.388(2) yes . .
C3 C14 1.398(3) yes . .
C3 C17 1.515(3) yes . .
C11 C22 1.358(3) yes . .
C14 C19 1.389(2) yes . .
C15 C19 1.400(2) yes . .
C18 C21 1.362(3) yes . .
C19 C24 1.520(3) yes . 2_645
C23 C26 1.529(3) yes . .
C23 C27 1.535(3) yes . .
C23 C29 1.538(3) yes . .
C25 C30 1.545(3) yes . .
C11 H41 0.95(2) no . .
C12 H33 0.91(3) no . .
C13 H36 0.94(2) no . .
C14 H10 0.94(2) no . .
C15 H32 0.94(2) no . .
C16 H40 0.89(2) no . .
C17 H42 0.99(2) no . .
C17 H43 1.02(2) no . .
C18 H37 0.91(2) no . .
C21 H38 0.91(2) no . .
C22 H39 0.92(3) no . .
C24 H34 0.99(2) no . .
C24 H35 0.95(2) no . .
C26 H44 0.95(3) no . .
C26 H45 0.92(3) no . .
C26 H46 0.96(3) no . .
C27 H50 1.00(3) no . .
C27 H51 0.98(3) no . .
C27 H52 1.00(3) no . .
C29 H47 1.00(2) no . .
C29 H48 0.99(3) no . .
C29 H49 1.05(3) no . .

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_2
_geom_angle_site_symmetry_3
O9 Zn1 O9 180.00(8) yes . . 3_755
O9 Zn1 N6 86.18(5) yes . . .
O9 Zn1 N6 93.82(5) yes . . 3_755
O9 Zn1 N7 88.38(5) yes . . .
O9 Zn1 N7 91.62(5) yes . . 3_755
O9 Zn1 N6 93.82(5) yes 3_755 . .
O9 Zn1 N6 86.18(5) yes 3_755 . 3_755
O9 Zn1 N7 91.62(5) yes 3_755 . .
O9 Zn1 N7 88.38(5) yes 3_755 . 3_755
N6 Zn1 N6 180.00(8) yes . . 3_755
N6 Zn1 N7 91.19(6) yes . . .
N6 Zn1 N7 88.81(6) yes . . 3_755
N6 Zn1 N7 88.81(6) yes 3_755 . .
N6 Zn1 N7 91.19(6) yes 3_755 . 3_755
N7 Zn1 N7 180.00(8) yes . . 3_755
Zn1 O9 C25 147.36(13) yes . . .
Zn1 N6 C16 128.02(11) yes . . .
Zn1 N6 C22 125.91(12) yes . . .
C16 N6 C22 106.06(15) yes . . .
Zn1 N7 C13 127.33(11) yes . . .
Zn1 N7 C18 126.49(11) yes . . .
C13 N7 C18 105.65(14) yes . . .
C13 N8 C21 107.28(14) yes . . .
C13 N8 C24 126.06(13) yes . . .
C21 N8 C24 126.35(15) yes . . .
C11 N31 C16 107.35(15) yes . . .
C11 N31 C17 125.20(14) yes . . .
C16 N31 C17 125.95(14) yes . . .
C12 C2 C15 117.95(15) yes . . .
C12 C2 C23 119.94(16) yes . . .
C15 C2 C23 122.10(15) yes . . .
C12 C3 C14 119.77(16) yes . . .
C12 C3 C17 121.77(17) yes . . .
C14 C3 C17 118.43(15) yes . . .
N31 C11 C22 106.03(14) yes . . .
C2 C12 C3 121.56(17) yes . . .
N7 C13 N8 111.30(14) yes . . .
C3 C14 C19 119.60(15) yes . . .
C2 C15 C19 121.06(16) yes . . .
N6 C16 N31 110.86(14) yes . . .
N31 C17 C3 111.87(15) yes . . .
N7 C18 C21 109.70(14) yes . . .
C14 C19 C15 120.00(17) yes . . .
C14 C19 C24 121.51(16) yes . . 2_645
C15 C19 C24 118.45(16) yes . . 2_645
N8 C21 C18 106.07(15) yes . . .
N6 C22 C11 109.68(15) yes . . .
C2 C23 C26 110.94(16) yes . . .
C2 C23 C27 108.87(14) yes . . .
C2 C23 C29 111.57(15) yes . . .
C26 C23 C27 109.22(16) yes . . .
C26 C23 C29 107.74(15) yes . . .
C27 C23 C29 108.45(17) yes . . .
N8 C24 C19 112.93(15) yes . . 2_655
O9 C25 O28 131.25(17) yes . . .
O9 C25 C30 113.84(17) yes . . .
O28 C25 C30 114.90(16) yes . . .
F4 C30 F5 108.0(2) yes . . .
F4 C30 F20 103.98(19) yes . . .
F4 C30 C25 114.38(18) yes . . .
F5 C30 F20 105.8(3) yes . . .
F5 C30 C25 115.40(18) yes . . .
F20 C30 C25 108.38(19) yes . . .
N31 C11 H41 120.8(16) no . . .
C22 C11 H41 133.1(15) no . . .
C2 C12 H33 120.3(13) no . . .
C3 C12 H33 118.1(13) no . . .
N7 C13 H36 126.8(14) no . . .
N8 C13 H36 121.9(14) no . . .
C3 C14 H10 118.7(14) no . . .
C19 C14 H10 121.7(14) no . . .
C2 C15 H32 122.7(15) no . . .
C19 C15 H32 116.2(15) no . . .
N6 C16 H40 126.1(16) no . . .
N31 C16 H40 123.0(16) no . . .
N31 C17 H42 107.0(15) no . . .
N31 C17 H43 105.7(15) no . . .
C3 C17 H42 109.7(14) no . . .
C3 C17 H43 111.2(14) no . . .
H42 C17 H43 111.3(19) no . . .
N7 C18 H37 121.7(16) no . . .
C21 C18 H37 128.6(16) no . . .
N8 C21 H38 120.4(15) no . . .
C18 C21 H38 133.5(15) no . . .
N6 C22 H39 121.0(15) no . . .
C11 C22 H39 129.2(15) no . . .
N8 C24 H34 109.4(13) no . . .
N8 C24 H35 108.1(15) no . . .
C19 C24 H34 110.5(15) no 2_655 . .
C19 C24 H35 110.1(17) no 2_655 . .
H34 C24 H35 105.5(19) no . . .
C23 C26 H44 109.7(16) no . . .
C23 C26 H45 106.3(16) no . . .
C23 C26 H46 110.7(14) no . . .
H44 C26 H45 111(2) no . . .
H44 C26 H46 106(2) no . . .
H45 C26 H46 113(2) no . . .
C23 C27 H50 109.3(15) no . . .
C23 C27 H51 111.2(16) no . . .
C23 C27 H52 110.4(15) no . . .
H50 C27 H51 110(2) no . . .
H50 C27 H52 107(2) no . . .
H51 C27 H52 109(2) no . . .
C23 C29 H47 110.2(16) no . . .
C23 C29 H48 110.9(16) no . . .
C23 C29 H49 111.6(18) no . . .
H47 C29 H48 107(2) no . . .
H47 C29 H49 107(2) no . . .
H48 C29 H49 110(2) no . . .

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O9 Zn1 N6 C16 150.53(12) no . . . .
O9 Zn1 N6 C22 -30.26(10) no . . . .
N6 Zn1 O9 C25 142.13(19) no . . . .
O9 Zn1 N6 C16 29.47(12) no . . 3_755 3_755
O9 Zn1 N6 C22 -149.74(10) no . . 3_755 3_755
N6 Zn1 O9 C25 -37.87(19) no 3_755 . . .
O9 Zn1 N7 C13 167.26(12) no . . . .
O9 Zn1 N7 C18 -3.23(12) no . . . .
N7 Zn1 O9 C25 -126.57(18) no . . . .
O9 Zn1 N7 C13 12.74(12) no . . 3_755 3_755
O9 Zn1 N7 C18 -176.77(12) no . . 3_755 3_755
N7 Zn1 O9 C25 53.43(18) no 3_755 . . .
O9 Zn1 N6 C16 -29.47(12) no 3_755 . . .
O9 Zn1 N6 C22 149.74(10) no 3_755 . . .
N6 Zn1 O9 C25 37.87(19) no . . 3_755 3_755
O9 Zn1 N6 C16 -150.53(12) no 3_755 . 3_755 3_755
O9 Zn1 N6 C22 30.26(10) no 3_755 . 3_755 3_755
N6 Zn1 O9 C25 -142.13(19) no 3_755 . 3_755 3_755
O9 Zn1 N7 C13 -12.74(12) no 3_755 . . .
O9 Zn1 N7 C18 176.77(12) no 3_755 . . .
N7 Zn1 O9 C25 -53.43(18) no . . 3_755 3_755
O9 Zn1 N7 C13 -167.26(12) no 3_755 . 3_755 3_755
O9 Zn1 N7 C18 3.23(12) no 3_755 . 3_755 3_755
N7 Zn1 O9 C25 126.57(18) no 3_755 . 3_755 3_755
N6 Zn1 N7 C13 -106.60(12) no . . . .
N6 Zn1 N7 C18 82.92(12) no . . . .
N7 Zn1 N6 C16 62.23(11) no . . . .
N7 Zn1 N6 C22 -118.56(11) no . . . .
N6 Zn1 N7 C13 -73.40(12) no . . 3_755 3_755
N6 Zn1 N7 C18 97.08(12) no . . 3_755 3_755
N7 Zn1 N6 C16 -117.77(11) no 3_755 . . .
N7 Zn1 N6 C22 61.44(11) no 3_755 . . .
N6 Zn1 N7 C13 73.40(12) no 3_755 . . .
N6 Zn1 N7 C18 -97.08(12) no 3_755 . . .
N7 Zn1 N6 C16 117.77(11) no . . 3_755 3_755
N7 Zn1 N6 C22 -61.44(11) no . . 3_755 3_755
N6 Zn1 N7 C13 106.60(12) no 3_755 . 3_755 3_755
N6 Zn1 N7 C18 -82.92(12) no 3_755 . 3_755 3_755
N7 Zn1 N6 C16 -62.23(11) no 3_755 . 3_755 3_755
N7 Zn1 N6 C22 118.56(11) no 3_755 . 3_755 3_755
Zn1 O9 C25 O28 -6.5(4) no . . . .
Zn1 O9 C25 C30 172.35(15) no . . . .
Zn1 N6 C16 N31 178.12(9) no . . . .
Zn1 N6 C22 C11 -178.75(8) no . . . .
C16 N6 C22 C11 0.61(18) no . . . .
C22 N6 C16 N31 -1.22(18) no . . . .
Zn1 N7 C13 N8 -171.33(10) no . . . .
Zn1 N7 C18 C21 171.82(10) no . . . .
C13 N7 C18 C21 -0.3(2) no . . . .
C18 N7 C13 N8 0.7(2) no . . . .
C13 N8 C21 C18 0.6(2) no . . . .
C21 N8 C13 N7 -0.9(2) no . . . .
C13 N8 C24 C19 91.7(2) no . . . 2_655
C24 N8 C13 N7 -174.77(15) no . . . .
C21 N8 C24 C19 -81.1(2) no . . . 2_655
C24 N8 C21 C18 174.50(16) no . . . .
C11 N31 C16 N6 1.37(18) no . . . .
C16 N31 C11 C22 -0.93(17) no . . . .
C11 N31 C17 C3 72.6(2) no . . . .
C17 N31 C11 C22 -167.60(14) no . . . .
C16 N31 C17 C3 -91.63(18) no . . . .
C17 N31 C16 N6 167.91(14) no . . . .
C12 C2 C15 C19 1.7(2) no . . . .
C15 C2 C12 C3 -2.9(2) no . . . .
C12 C2 C23 C26 -149.49(14) no . . . .
C12 C2 C23 C27 90.29(17) no . . . .
C12 C2 C23 C29 -29.36(19) no . . . .
C23 C2 C12 C3 178.14(12) no . . . .
C15 C2 C23 C26 31.6(2) no . . . .
C15 C2 C23 C27 -88.61(17) no . . . .
C15 C2 C23 C29 151.74(13) no . . . .
C23 C2 C15 C19 -179.41(12) no . . . .
C12 C3 C14 C19 0.2(2) no . . . .
C14 C3 C12 C2 2.0(2) no . . . .
C12 C3 C17 N31 1.1(2) no . . . .
C17 C3 C12 C2 -176.03(13) no . . . .
C14 C3 C17 N31 -176.99(13) no . . . .
C17 C3 C14 C19 178.29(13) no . . . .
N31 C11 C22 N6 0.21(18) no . . . .
C3 C14 C19 C15 -1.4(2) no . . . .
C3 C14 C19 C24 -179.09(13) no . . . 2_645
C2 C15 C19 C14 0.4(2) no . . . .
C2 C15 C19 C24 178.23(13) no . . . 2_645
N7 C18 C21 N8 -0.2(2) no . . . .
C14 C19 C24 N8 -4.2(2) no . . 2_645 2_645
C15 C19 C24 N8 178.04(13) no . . 2_645 2_645
O9 C25 C30 F4 134.81(18) no . . . .
O9 C25 C30 F5 8.7(3) no . . . .
O9 C25 C30 F20 -109.72(18) no . . . .
O28 C25 C30 F4 -46.1(2) no . . . .
O28 C25 C30 F5 -172.27(17) no . . . .
O28 C25 C30 F20 69.4(2) 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_1
_geom_contact_site_symmetry_2
Zn1 C13 3.1327(17) no . 3_755
Zn1 C16 3.1159(19) no . 3_755
Zn1 C18 3.1713(19) no . 3_755
Zn1 C22 3.1357(17) no . 3_755
Zn1 C25 3.2766(16) no . 3_755
F4 O9 3.3718(18) no . .
F4 O28 2.760(2) no . .
F5 O9 2.605(2) no . .
F5 O28 3.461(3) no . .
F5 C29 3.563(3) no . .
F20 O9 3.171(3) no . .
F20 O28 2.842(3) no . .
O9 C13 3.226(2) no . 3_755
O9 C16 3.362(2) no . 3_755
O9 C18 3.094(2) no . .
O9 C22 3.081(2) no . .
O28 C13 3.463(2) no . 3_755
O28 C16 3.194(2) no . 3_755
N6 C13 3.576(2) no . 3_755
N6 C17 3.598(3) no . .
N7 C16 3.537(2) no . .
N7 C22 3.450(2) no . 3_755
N8 C14 2.820(2) no . 2_655
N31 C12 2.794(2) no . .
C2 C14 2.814(2) no . .
C3 C11 3.198(3) no . .
C3 C15 2.779(2) no . .
C3 C16 3.346(3) no . .
C11 C12 3.156(3) no . .
C12 C16 3.413(3) no . .
C12 C19 2.774(3) no . .
C12 C27 3.322(3) no . .
C12 C29 2.884(3) no . .
C13 C14 3.426(3) no . 2_655
C13 C19 3.369(3) no . 2_655
C13 C22 3.524(3) no . 3_755
C13 C25 3.518(2) no . 3_755
C14 C21 3.346(3) no . 2_645
C15 C26 2.921(3) no . .
C15 C27 3.334(3) no . .
C16 C25 3.507(2) no . 3_755
C17 C22 3.589(3) no . .
C19 C21 3.303(3) no . 2_645
F4 C11 3.287(2) no . 2_755
F4 C22 3.416(2) no . 2_755
F4 C27 3.558(3) no . 2_745
F20 C11 3.179(3) no . 2_755
F20 C22 3.130(3) no . 2_755
F20 C24 3.480(3) no . 3_765
N8 C21 3.490(3) no . 3_765
C11 F4 3.287(2) no . 2_745
C11 F20 3.179(3) no . 2_745
C21 N8 3.490(3) no . 3_765
C21 C21 3.486(3) no . 3_765
C22 F4 3.416(2) no . 2_745
C22 F20 3.130(3) no . 2_745
C24 F20 3.480(3) no . 3_765
C27 F4 3.558(3) no . 2_755
Zn1 H36 3.33(2) no . .
Zn1 H36 3.33(2) no . 3_755
Zn1 H37 3.28(2) no . .
Zn1 H37 3.28(2) no . 3_755
Zn1 H39 3.24(2) no . .
Zn1 H39 3.24(2) no . 3_755
Zn1 H40 3.30(3) no . .
Zn1 H40 3.30(3) no . 3_755
F5 H37 2.94(2) no . .
F5 H39 3.41(2) no . .
F5 H47 3.33(3) no . .
F5 H48 3.04(3) no . .
F20 H37 3.52(3) no . .
O9 H36 2.79(2) no . 3_755
O9 H37 2.59(3) no . .
O9 H39 2.64(3) no . .
O9 H40 3.03(2) no . 3_755
O28 H36 2.81(2) no . 3_755
O28 H40 2.38(2) no . 3_755
N6 H33 3.26(2) no . .
N6 H41 3.18(3) no . .
N7 H10 3.42(2) no . 2_655
N7 H38 3.14(3) no . .
N7 H39 3.32(2) no . 3_755
N7 H40 3.45(2) no . .
N8 H10 2.49(2) no . 2_655
N8 H37 3.08(2) no . .
N31 H33 2.41(2) no . .
N31 H39 3.09(3) no . .
C2 H43 2.84(2) no . 2_655
C2 H44 3.35(3) no . .
C2 H45 2.64(2) no . .
C2 H46 2.76(2) no . .
C2 H47 3.40(3) no . .
C2 H48 2.82(3) no . .
C2 H49 2.75(3) no . .
C2 H50 3.37(3) no . .
C2 H51 2.68(3) no . .
C2 H52 2.73(3) no . .
C3 H40 3.56(2) no . .
C3 H41 3.25(3) no . .
C3 H42 3.24(2) no . 2_655
C11 H33 2.61(2) no . .
C11 H40 3.05(2) no . .
C11 H42 2.68(3) no . .
C11 H43 3.28(2) no . .
C12 H10 3.25(2) no . .
C12 H32 3.26(2) no . .
C12 H41 3.26(3) no . .
C12 H42 3.16(2) no . .
C12 H42 3.38(2) no . 2_655
C12 H43 3.19(2) no . .
C12 H43 3.20(2) no . 2_655
C12 H48 2.75(3) no . .
C12 H49 2.94(3) no . .
C12 H51 3.11(3) no . .
C13 H10 2.89(2) no . 2_655
C13 H34 3.22(2) no . .
C13 H35 2.61(2) no . .
C13 H37 3.02(2) no . .
C13 H38 3.05(2) no . .
C13 H39 3.10(3) no . 3_755
C14 H32 3.24(2) no . .
C14 H33 3.22(3) no . .
C14 H34 3.21(2) no . 2_645
C14 H35 3.13(3) no . 2_645
C14 H38 3.52(3) no . 2_645
C14 H42 2.74(3) no . .
C14 H42 3.34(2) no . 2_655
C14 H43 2.82(2) no . .
C14 H51 3.30(2) no . 2_645
C15 H10 3.28(2) no . .
C15 H33 3.22(3) no . .
C15 H34 2.73(3) no . 2_645
C15 H35 2.75(3) no . 2_645
C15 H40 3.46(2) no . 2_655
C15 H43 2.86(2) no . 2_655
C15 H45 2.95(2) no . .
C15 H46 2.74(2) no . .
C15 H52 3.15(3) no . .
C16 H33 2.84(2) no . .
C16 H39 3.03(2) no . .
C16 H41 3.10(2) no . .
C16 H42 3.21(3) no . .
C16 H43 2.58(3) no . .
C17 H10 2.62(2) no . .
C17 H33 2.66(2) no . .
C17 H40 2.74(2) no . .
C17 H41 2.74(2) no . .
C17 H51 3.41(3) no . 2_645
C17 H52 3.43(2) no . 2_645
C18 H10 3.36(2) no . 2_655
C18 H36 3.07(2) no . .
C19 H36 3.52(2) no . 2_645
C19 H38 3.38(2) no . 2_645
C19 H42 3.56(2) no . 2_655
C19 H43 3.29(2) no . 2_655
C21 H10 2.83(2) no . 2_655
C21 H34 2.71(2) no . .
C21 H35 3.24(2) no . .
C21 H36 3.09(2) no . .
C21 H51 3.41(3) no . .
C22 H33 3.11(2) no . .
C22 H36 3.38(2) no . 3_755
C22 H40 3.02(2) no . .
C23 H32 2.77(3) no . .
C23 H33 2.68(2) no . .
C23 H43 3.47(2) no . 2_655
C24 H10 2.72(2) no . 2_655
C24 H32 2.59(2) no . 2_655
C24 H36 2.74(2) no . .
C24 H38 2.73(2) no . .
C25 H36 2.85(2) no . 3_755
C25 H37 3.30(3) no . .
C25 H39 3.30(3) no . .
C25 H40 2.90(2) no . 3_755
C26 H32 2.66(2) no . .
C26 H47 2.61(3) no . .
C26 H48 3.34(3) no . .
C26 H49 2.77(3) no . .
C26 H50 2.68(3) no . .
C26 H51 3.36(3) no . .
C26 H52 2.69(2) no . .
C27 H32 3.43(2) no . .
C27 H33 3.35(2) no . .
C27 H43 2.89(2) no . 2_655
C27 H44 2.69(2) no . .
C27 H45 3.27(3) no . .
C27 H46 2.65(3) no . .
C27 H47 2.74(3) no . .
C27 H48 2.64(3) no . .
C27 H49 3.42(3) no . .
C29 H33 2.57(2) no . .
C29 H44 2.62(3) no . .
C29 H45 2.62(3) no . .
C29 H46 3.32(3) no . .
C29 H50 2.66(3) no . .
C29 H51 2.73(3) no . .
C29 H52 3.37(3) no . .
C30 H37 3.40(3) no . .
H10 H34 3.45(3) no . 2_645
H10 H35 3.34(3) no . 2_645
H10 H36 3.26(3) no . 2_645
H10 H38 3.15(3) no . 2_645
H10 H42 2.65(3) no . .
H10 H43 2.74(3) no . .
H10 H51 2.74(3) no . 2_645
H32 H34 2.59(3) no . 2_645
H32 H35 2.64(4) no . 2_645
H32 H40 3.18(3) no . 2_655
H32 H43 3.19(3) no . 2_655
H32 H44 3.56(4) no . .
H32 H45 2.76(3) no . .
H32 H46 2.21(3) no . .
H32 H52 3.06(4) no . .
H33 H40 3.29(3) no . .
H33 H41 2.89(3) no . .
H33 H42 3.34(3) no . .
H33 H43 3.32(3) no . .
H33 H47 3.53(3) no . .
H33 H48 2.17(3) no . .
H33 H49 2.68(3) no . .
H33 H51 2.99(4) no . .
H34 H36 3.55(3) no . .
H34 H38 2.63(3) no . .
H35 H36 2.53(3) no . .
H35 H38 3.56(3) no . .
H36 H39 2.74(4) no . 3_755
H37 H38 2.56(4) no . .
H37 H48 3.16(4) no . .
H38 H51 3.33(4) no . .
H39 H41 2.59(4) no . .
H40 H42 3.54(3) no . .
H40 H43 2.48(4) no . .
H40 H52 3.46(4) no . 2_645
H41 H42 2.61(3) no . .
H43 H51 2.61(4) no . 2_645
H43 H52 2.46(3) no . 2_645
H44 H47 2.37(4) no . .
H44 H48 3.49(4) no . .
H44 H49 3.01(4) no . .
H44 H50 2.51(4) no . .
H44 H51 3.60(3) no . .
H44 H52 2.97(3) no . .
H45 H47 2.84(4) no . .
H45 H48 3.55(4) no . .
H45 H49 2.55(4) no . .
H45 H50 3.52(4) no . .
H45 H52 3.51(4) no . .
H46 H47 3.48(4) no . .
H46 H50 2.91(4) no . .
H46 H51 3.56(4) no . .
H46 H52 2.47(3) no . .
H47 H50 2.53(4) no . .
H47 H51 3.11(3) no . .
H48 H50 2.86(4) no . .
H48 H51 2.51(4) no . .
H48 H52 3.59(4) no . .
F4 H37 3.28(2) no . 2_745
F4 H38 3.14(2) no . 2_745
F4 H39 3.09(2) no . 2_755
F4 H41 2.86(3) no . 2_755
F4 H47 3.18(3) no . 2_745
F4 H50 2.75(3) no . 2_745
F4 H51 3.57(3) no . 2_745
F5 H35 3.54(3) no . 4_555
F5 H36 3.57(2) no . 4_555
F5 H39 3.24(2) no . 2_755
F20 H32 2.98(2) no . 4_554
F20 H34 3.22(2) no . 3_765
F20 H35 2.87(2) no . 3_765
F20 H39 2.64(2) no . 2_755
F20 H41 2.79(2) no . 2_755
O9 H34 3.27(2) no . 3_765
O28 H32 2.91(2) no . 4_554
O28 H34 3.47(2) no . 3_765
O28 H44 2.95(3) no . 2_745
O28 H46 3.26(3) no . 4_554
O28 H47 2.84(2) no . 2_745
O28 H50 3.23(3) no . 2_745
N6 H34 3.19(2) no . 1_545
N6 H38 3.26(3) no . 1_545
N7 H34 3.56(2) no . 3_765
N8 H38 3.53(3) no . 3_765
N31 H34 3.36(2) no . 1_545
N31 H38 3.23(3) no . 1_545
C2 H45 3.28(3) no . 3_756
C3 H45 3.07(2) no . 3_756
C11 H38 2.77(3) no . 1_545
C11 H50 3.45(3) no . 1_545
C12 H45 3.06(3) no . 3_756
C13 H38 3.50(3) no . 3_765
C14 H45 3.33(3) no . 3_756
C15 H45 3.52(3) no . 3_756
C15 H49 3.01(3) no . 3_756
C16 H34 2.90(2) no . 1_545
C16 H38 3.49(3) no . 1_545
C18 H34 3.16(3) no . 3_765
C19 H45 3.56(3) no . 3_756
C19 H49 3.07(3) no . 3_756
C22 H38 2.78(2) no . 1_545
C24 H37 3.55(3) no . 3_765
C24 H49 3.31(3) no . 4_454
C25 H32 3.44(2) no . 4_554
C25 H34 3.22(2) no . 3_765
C25 H47 3.44(3) no . 2_745
C26 H41 3.41(3) no . 3_756
C26 H44 3.44(3) no . 3_766
C26 H46 3.33(3) no . 3_766
C26 H50 3.20(3) no . 3_766
C26 H52 3.16(3) no . 3_766
C27 H41 3.28(3) no . 1_565
C27 H42 3.57(2) no . 1_565
C27 H44 3.24(3) no . 3_766
C27 H46 3.15(2) no . 3_766
C29 H35 3.40(2) no . 4_555
C30 H39 3.24(2) no . 2_755
C30 H41 3.44(2) no . 2_755
H32 F20 2.98(2) no . 4_455
H32 O28 2.91(2) no . 4_455
H32 C25 3.44(2) no . 4_455
H32 H49 3.02(4) no . 3_756
H33 H45 3.43(3) no . 3_756
H34 F20 3.22(2) no . 3_765
H34 O9 3.27(2) no . 3_765
H34 O28 3.47(2) no . 3_765
H34 N6 3.19(2) no . 1_565
H34 N7 3.56(2) no . 3_765
H34 N31 3.36(2) no . 1_565
H34 C16 2.90(2) no . 1_565
H34 C18 3.16(3) no . 3_765
H34 C25 3.22(2) no . 3_765
H34 H37 2.98(4) no . 3_765
H34 H40 2.91(3) no . 1_565
H35 F5 3.54(3) no . 4_454
H35 F20 2.87(2) no . 3_765
H35 C29 3.40(2) no . 4_454
H35 H37 3.41(4) no . 3_765
H35 H47 3.19(3) no . 4_454
H35 H49 2.70(4) no . 4_454
H36 F5 3.57(2) no . 4_454
H36 H47 2.90(3) no . 4_454
H37 F4 3.28(2) no . 2_755
H37 C24 3.55(3) no . 3_765
H37 H34 2.98(4) no . 3_765
H37 H35 3.41(4) no . 3_765
H38 F4 3.14(2) no . 2_755
H38 N6 3.26(3) no . 1_565
H38 N8 3.53(3) no . 3_765
H38 N31 3.23(3) no . 1_565
H38 C11 2.77(3) no . 1_565
H38 C13 3.50(3) no . 3_765
H38 C16 3.49(3) no . 1_565
H38 C22 2.78(2) no . 1_565
H38 H39 3.06(3) no . 1_565
H38 H41 3.09(4) no . 1_565
H39 F4 3.09(2) no . 2_745
H39 F5 3.24(2) no . 2_745
H39 F20 2.64(2) no . 2_745
H39 C30 3.24(2) no . 2_745
H39 H38 3.06(3) no . 1_545
H40 H34 2.91(3) no . 1_545
H41 F4 2.86(3) no . 2_745
H41 F20 2.79(2) no . 2_745
H41 C26 3.41(3) no . 3_756
H41 C27 3.28(3) no . 1_545
H41 C30 3.44(2) no . 2_745
H41 H38 3.09(4) no . 1_545
H41 H45 3.09(4) no . 3_756
H41 H46 3.03(4) no . 3_756
H41 H50 2.63(4) no . 1_545
H41 H51 3.35(4) no . 1_545
H41 H52 3.33(4) no . 1_545
H42 C27 3.57(2) no . 1_545
H42 H44 3.51(3) no . 3_756
H42 H45 3.47(3) no . 3_756
H42 H51 3.49(4) no . 1_545
H42 H52 3.01(3) no . 1_545
H44 O28 2.95(3) no . 2_755
H44 C26 3.44(3) no . 3_766
H44 C27 3.24(3) no . 3_766
H44 H42 3.51(3) no . 3_756
H44 H44 3.31(4) no . 3_766
H44 H46 2.80(4) no . 3_766
H44 H50 3.06(4) no . 3_766
H44 H52 2.56(4) no . 3_766
H45 C2 3.28(3) no . 3_756
H45 C3 3.07(2) no . 3_756
H45 C12 3.06(3) no . 3_756
H45 C14 3.33(3) no . 3_756
H45 C15 3.52(3) no . 3_756
H45 C19 3.56(3) no . 3_756
H45 H33 3.43(3) no . 3_756
H45 H41 3.09(4) no . 3_756
H45 H42 3.47(3) no . 3_756
H45 H49 3.35(4) no . 3_756
H45 H50 3.60(4) no . 3_766
H45 H52 3.57(4) no . 3_766
H46 O28 3.26(3) no . 4_455
H46 C26 3.33(3) no . 3_766
H46 C27 3.15(2) no . 3_766
H46 H41 3.03(4) no . 3_756
H46 H44 2.80(4) no . 3_766
H46 H46 3.07(4) no . 3_766
H46 H50 2.52(4) no . 3_766
H46 H52 2.92(3) no . 3_766
H47 F4 3.18(3) no . 2_755
H47 O28 2.84(2) no . 2_755
H47 C25 3.44(3) no . 2_755
H47 H35 3.19(3) no . 4_555
H47 H36 2.90(3) no . 4_555
H49 C15 3.01(3) no . 3_756
H49 C19 3.07(3) no . 3_756
H49 C24 3.31(3) no . 4_555
H49 H32 3.02(4) no . 3_756
H49 H35 2.70(4) no . 4_555
H49 H45 3.35(4) no . 3_756
H50 F4 2.75(3) no . 2_755
H50 O28 3.23(3) no . 2_755
H50 C11 3.45(3) no . 1_565
H50 C26 3.20(3) no . 3_766
H50 H41 2.63(4) no . 1_565
H50 H44 3.06(4) no . 3_766
H50 H45 3.60(4) no . 3_766
H50 H46 2.52(4) no . 3_766
H51 F4 3.57(3) no . 2_755
H51 H41 3.35(4) no . 1_565
H51 H42 3.49(4) no . 1_565
H52 C26 3.16(3) no . 3_766
H52 H41 3.33(4) no . 1_565
H52 H42 3.01(3) no . 1_565
H52 H44 2.56(4) no . 3_766
H52 H45 3.57(4) no . 3_766
H52 H46 2.92(3) no . 3_766

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ykt180_0m_1
_database_code_depnum_ccdc_archive 'CCDC 1421547'
_audit_update_record             
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C18 H14 F6 N4 O4 Zn'
_chemical_formula_moiety         'C18 H14 F6 N4 O4 Zn'
_chemical_formula_weight         529.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.7675(12)
_cell_length_b                   11.2620(14)
_cell_length_c                   11.5760(14)
_cell_angle_alpha                98.8150(10)
_cell_angle_beta                 107.9530(10)
_cell_angle_gamma                112.9440(10)
_cell_volume                     1059.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5781
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4392
_reflns_number_gt                4175
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0663
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         4392
_refine_ls_number_parameters     354
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0320P)²+0.6236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .



#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_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_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_2
_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_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_2
_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 . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_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

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
