# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_my191219a1_a
_database_code_depnum_ccdc_archive 'CCDC 2506028'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H10 F20 N2 O8 Zn2'
_chemical_formula_sum            'C38 H10 F20 N2 O8 Zn2'
_chemical_formula_weight         1133.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.6600(13)
_cell_length_b                   8.3244(6)
_cell_length_c                   23.6741(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3874.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    107
_cell_measurement_theta_min      3.3104
_cell_measurement_theta_max      20.8144

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.085
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            36953
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.166
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3414
_reflns_number_gt                2496
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+6.2201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3414
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4304(2) 0.8282(5) 0.43171(15) 0.0191(8) Uani 1 1 d . . . . .
C2 C 0.38316(18) 0.7502(5) 0.38930(15) 0.0182(8) Uani 1 1 d . . . . .
C3 C 0.3344(2) 0.6384(5) 0.40566(16) 0.0234(9) Uani 1 1 d . . . . .
C4 C 0.2860(2) 0.5816(5) 0.36868(18) 0.0263(9) Uani 1 1 d . . . . .
C5 C 0.2851(2) 0.6367(5) 0.31373(18) 0.0265(10) Uani 1 1 d . . . . .
C6 C 0.3337(2) 0.7441(5) 0.29575(16) 0.0232(9) Uani 1 1 d . . . . .
C7 C 0.38214(19) 0.7981(5) 0.33343(16) 0.0200(9) Uani 1 1 d . . . . .
C8 C 0.5038(2) 0.7886(5) 0.57762(16) 0.0206(9) Uani 1 1 d . . . . .
C9 C 0.51369(19) 0.6789(5) 0.62751(15) 0.0192(9) Uani 1 1 d . . . . .
C10 C 0.57274(19) 0.6870(5) 0.65932(16) 0.0208(9) Uani 1 1 d . . . . .
C11 C 0.58084(19) 0.5997(5) 0.70840(16) 0.0205(9) Uani 1 1 d . . . . .
C12 C 0.5308(2) 0.4964(5) 0.72544(16) 0.0225(9) Uani 1 1 d . . . . .
C13 C 0.4722(2) 0.4816(5) 0.69394(17) 0.0232(9) Uani 1 1 d . . . . .
C14 C 0.46364(19) 0.5735(5) 0.64609(16) 0.0210(9) Uani 1 1 d . . . . .
C15 C 0.6584(2) 0.8359(5) 0.38331(16) 0.0261(10) Uani 1 1 d . . . . .
H19 H 0.623192 0.876655 0.359839 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7172(2) 0.7791(6) 0.35851(18) 0.0337(11) Uani 1 1 d . . . . .
H18 H 0.722078 0.779958 0.318590 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7685(2) 0.7213(5) 0.39212(18) 0.0320(11) Uani 1 1 d . . . . .
H17 H 0.809799 0.684465 0.375860 0.038 Uiso 1 1 calc R U . . .
C18 C 0.7592(2) 0.7174(5) 0.44995(19) 0.0324(11) Uani 1 1 d . . . . .
H16 H 0.793418 0.675288 0.474091 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6990(2) 0.7762(5) 0.47192(17) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.692551 0.774504 0.511687 0.031 Uiso 1 1 calc R U . . .
F1 F 0.33408(12) 0.5824(3) 0.45890(9) 0.0296(6) Uani 1 1 d . . . . .
F2 F 0.23960(12) 0.4740(3) 0.38609(11) 0.0383(7) Uani 1 1 d . . . . .
F3 F 0.23831(12) 0.5810(3) 0.27720(10) 0.0374(6) Uani 1 1 d . . . . .
F4 F 0.33417(12) 0.7942(3) 0.24165(9) 0.0321(6) Uani 1 1 d . . . . .
F5 F 0.42826(11) 0.9058(3) 0.31507(9) 0.0267(5) Uani 1 1 d . . . . .
F6 F 0.62366(11) 0.7860(3) 0.64385(9) 0.0264(5) Uani 1 1 d . . . . .
F7 F 0.63793(11) 0.6144(3) 0.73958(9) 0.0286(6) Uani 1 1 d . . . . .
F8 F 0.53890(12) 0.4078(3) 0.77244(9) 0.0310(6) Uani 1 1 d . . . . .
F9 F 0.42315(12) 0.3789(3) 0.71040(10) 0.0345(6) Uani 1 1 d . . . . .
F10 F 0.40587(11) 0.5585(3) 0.61654(10) 0.0293(6) Uani 1 1 d . . . . .
N1 N 0.64931(15) 0.8354(4) 0.43928(13) 0.0190(7) Uani 1 1 d . . . . .
O1 O 0.40066(13) 0.9083(3) 0.46920(11) 0.0241(6) Uani 1 1 d . . . . .
O2 O 0.49255(13) 0.8091(3) 0.42458(11) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.54733(14) 0.7793(3) 0.53907(11) 0.0264(7) Uani 1 1 d . . . . .
O4 O 0.45336(14) 0.8803(3) 0.58024(11) 0.0262(7) Uani 1 1 d . . . . .
Zn1 Zn 0.56326(2) 0.92792(5) 0.47229(2) 0.01619(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.245(5) . ?
C1 O1 1.254(5) . ?
C1 C2 1.513(5) . ?
C2 C7 1.382(5) . ?
C2 C3 1.391(5) . ?
C3 F1 1.344(4) . ?
C3 C4 1.377(6) . ?
C4 F2 1.343(5) . ?
C4 C5 1.379(6) . ?
C5 F3 1.344(4) . ?
C5 C6 1.376(6) . ?
C6 F4 1.347(4) . ?
C6 C7 1.380(5) . ?
C7 F5 1.347(4) . ?
C8 O4 1.252(5) . ?
C8 O3 1.254(5) . ?
C8 C9 1.506(5) . ?
C9 C10 1.385(5) . ?
C9 C14 1.389(5) . ?
C10 F6 1.348(4) . ?
C10 C11 1.380(5) . ?
C11 F7 1.349(4) . ?
C11 C12 1.368(6) . ?
C12 F8 1.345(4) . ?
C12 C13 1.378(6) . ?
C13 F9 1.346(4) . ?
C13 C14 1.377(5) . ?
C14 F10 1.340(4) . ?
C15 N1 1.337(5) . ?
C15 C16 1.380(6) . ?
C15 H19 0.9500 . ?
C16 C17 1.371(6) . ?
C16 H18 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(6) . ?
C18 H16 0.9500 . ?
C19 N1 1.339(5) . ?
C19 H15 0.9500 . ?
N1 Zn1 2.016(3) . ?
O1 Zn1 2.069(3) 5_676 ?
O2 Zn1 2.046(3) . ?
O3 Zn1 2.032(3) . ?
O4 Zn1 2.050(3) 5_676 ?
Zn1 Zn1 3.0575(8) 5_676 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 128.4(4) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 114.3(3) . . ?
C7 C2 C3 116.7(3) . . ?
C7 C2 C1 121.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
F1 C3 C4 118.3(4) . . ?
F1 C3 C2 119.8(3) . . ?
C4 C3 C2 121.9(4) . . ?
F2 C4 C3 120.2(4) . . ?
F2 C4 C5 120.1(4) . . ?
C3 C4 C5 119.6(4) . . ?
F3 C5 C6 120.0(4) . . ?
F3 C5 C4 120.1(4) . . ?
C6 C5 C4 119.9(4) . . ?
F4 C6 C5 120.0(3) . . ?
F4 C6 C7 120.6(4) . . ?
C5 C6 C7 119.4(4) . . ?
F5 C7 C6 118.2(3) . . ?
F5 C7 C2 119.4(3) . . ?
C6 C7 C2 122.3(4) . . ?
O4 C8 O3 127.9(4) . . ?
O4 C8 C9 115.7(3) . . ?
O3 C8 C9 116.4(3) . . ?
C10 C9 C14 116.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C14 C9 C8 122.6(3) . . ?
F6 C10 C11 117.7(3) . . ?
F6 C10 C9 120.3(3) . . ?
C11 C10 C9 121.9(4) . . ?
F7 C11 C12 119.6(3) . . ?
F7 C11 C10 120.6(3) . . ?
C12 C11 C10 119.8(4) . . ?
F8 C12 C11 120.2(4) . . ?
F8 C12 C13 119.9(4) . . ?
C11 C12 C13 119.9(4) . . ?
F9 C13 C14 120.2(4) . . ?
F9 C13 C12 119.9(3) . . ?
C14 C13 C12 119.8(4) . . ?
F10 C14 C13 118.8(3) . . ?
F10 C14 C9 119.6(3) . . ?
C13 C14 C9 121.6(4) . . ?
N1 C15 C16 122.2(4) . . ?
N1 C15 H19 118.9 . . ?
C16 C15 H19 118.9 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 H18 120.4 . . ?
C15 C16 H18 120.4 . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 118.5(4) . . ?
C17 C18 H16 120.7 . . ?
C19 C18 H16 120.7 . . ?
N1 C19 C18 122.5(4) . . ?
N1 C19 H15 118.7 . . ?
C18 C19 H15 118.7 . . ?
C15 N1 C19 118.4(3) . . ?
C15 N1 Zn1 119.7(3) . . ?
C19 N1 Zn1 121.9(3) . . ?
C1 O1 Zn1 131.6(2) . 5_676 ?
C1 O2 Zn1 122.1(3) . . ?
C8 O3 Zn1 129.4(3) . . ?
C8 O4 Zn1 124.8(2) . 5_676 ?
N1 Zn1 O3 101.45(12) . . ?
N1 Zn1 O2 99.88(12) . . ?
O3 Zn1 O2 91.75(11) . . ?
N1 Zn1 O4 101.30(12) . 5_676 ?
O3 Zn1 O4 157.17(11) . 5_676 ?
O2 Zn1 O4 86.17(11) . 5_676 ?
N1 Zn1 O1 102.92(11) . 5_676 ?
O3 Zn1 O1 86.16(11) . 5_676 ?
O2 Zn1 O1 157.07(11) . 5_676 ?
O4 Zn1 O1 87.00(11) 5_676 5_676 ?
N1 Zn1 Zn1 177.15(9) . 5_676 ?
O3 Zn1 Zn1 77.27(8) . 5_676 ?
O2 Zn1 Zn1 82.74(8) . 5_676 ?
O4 Zn1 Zn1 79.92(8) 5_676 5_676 ?
O1 Zn1 Zn1 74.51(7) 5_676 5_676 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 -65.3(5) . . . . ?
O1 C1 C2 C7 112.9(4) . . . . ?
O2 C1 C2 C3 120.9(4) . . . . ?
O1 C1 C2 C3 -60.9(5) . . . . ?
C7 C2 C3 F1 177.7(3) . . . . ?
C1 C2 C3 F1 -8.3(6) . . . . ?
C7 C2 C3 C4 -2.1(6) . . . . ?
C1 C2 C3 C4 172.0(4) . . . . ?
F1 C3 C4 F2 0.5(6) . . . . ?
C2 C3 C4 F2 -179.7(3) . . . . ?
F1 C3 C4 C5 -179.9(4) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
F2 C4 C5 F3 -0.9(6) . . . . ?
C3 C4 C5 F3 179.5(4) . . . . ?
F2 C4 C5 C6 -178.5(4) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
F3 C5 C6 F4 0.4(6) . . . . ?
C4 C5 C6 F4 178.0(4) . . . . ?
F3 C5 C6 C7 -178.9(3) . . . . ?
C4 C5 C6 C7 -1.3(6) . . . . ?
F4 C6 C7 F5 2.1(5) . . . . ?
C5 C6 C7 F5 -178.6(3) . . . . ?
F4 C6 C7 C2 179.6(3) . . . . ?
C5 C6 C7 C2 -1.1(6) . . . . ?
C3 C2 C7 F5 -179.7(3) . . . . ?
C1 C2 C7 F5 6.2(5) . . . . ?
C3 C2 C7 C6 2.7(6) . . . . ?
C1 C2 C7 C6 -171.3(4) . . . . ?
O4 C8 C9 C10 -119.9(4) . . . . ?
O3 C8 C9 C10 58.9(5) . . . . ?
O4 C8 C9 C14 55.9(5) . . . . ?
O3 C8 C9 C14 -125.3(4) . . . . ?
C14 C9 C10 F6 179.8(3) . . . . ?
C8 C9 C10 F6 -4.2(6) . . . . ?
C14 C9 C10 C11 -2.5(6) . . . . ?
C8 C9 C10 C11 173.6(4) . . . . ?
F6 C10 C11 F7 0.2(5) . . . . ?
C9 C10 C11 F7 -177.6(3) . . . . ?
F6 C10 C11 C12 -179.3(3) . . . . ?
C9 C10 C11 C12 2.9(6) . . . . ?
F7 C11 C12 F8 -1.2(6) . . . . ?
C10 C11 C12 F8 178.3(3) . . . . ?
F7 C11 C12 C13 179.6(3) . . . . ?
C10 C11 C12 C13 -0.9(6) . . . . ?
F8 C12 C13 F9 0.2(6) . . . . ?
C11 C12 C13 F9 179.4(4) . . . . ?
F8 C12 C13 C14 179.4(4) . . . . ?
C11 C12 C13 C14 -1.4(6) . . . . ?
F9 C13 C14 F10 0.0(6) . . . . ?
C12 C13 C14 F10 -179.2(4) . . . . ?
F9 C13 C14 C9 -179.0(4) . . . . ?
C12 C13 C14 C9 1.8(6) . . . . ?
C10 C9 C14 F10 -178.9(3) . . . . ?
C8 C9 C14 F10 5.1(6) . . . . ?
C10 C9 C14 C13 0.1(6) . . . . ?
C8 C9 C14 C13 -175.8(4) . . . . ?
N1 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C17 C18 C19 N1 0.5(7) . . . . ?
C16 C15 N1 C19 -0.7(6) . . . . ?
C16 C15 N1 Zn1 177.8(3) . . . . ?
C18 C19 N1 C15 0.7(6) . . . . ?
C18 C19 N1 Zn1 -177.8(3) . . . . ?
O2 C1 O1 Zn1 11.1(6) . . . 5_676 ?
C2 C1 O1 Zn1 -166.9(2) . . . 5_676 ?
O1 C1 O2 Zn1 -5.3(6) . . . . ?
C2 C1 O2 Zn1 172.6(2) . . . . ?
O4 C8 O3 Zn1 10.6(6) . . . . ?
C9 C8 O3 Zn1 -168.1(2) . . . . ?
O3 C8 O4 Zn1 -11.5(6) . . . 5_676 ?
C9 C8 O4 Zn1 167.2(2) . . . 5_676 ?

_refine_diff_density_max         0.680
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.096



####################################################################### 
# 
# 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_YT241125bb_a
_database_code_depnum_ccdc_archive 'CCDC 2506030'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_YT241125bb_a        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.921 Why?  
RESPONSE: ...
;
_vrf_PLAT341_YT241125bb_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01505 Ang.  
RESPONSE: ...
;
_vrf_PLAT911_YT241125bb_a        
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        516 Report
RESPONSE: ...
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H36 F20 N4 O8 Zn2, C4 O2'
_chemical_formula_sum            'C82 H36 F20 N4 O10 Zn2'
_chemical_formula_weight         1747.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.713(7)
_cell_length_b                   12.142(7)
_cell_length_c                   14.308(7)
_cell_angle_alpha                111.447(19)
_cell_angle_beta                 91.149(19)
_cell_angle_gamma                99.759(18)
_cell_volume                     1859.2(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    1391
_cell_measurement_theta_min      2.2959
_cell_measurement_theta_max      21.9959

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             876
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.111
_exptl_absorpt_coefficient_mu    0.759
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            10519
_diffrn_reflns_av_unetI/netI     0.2349
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.835
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             6053
_reflns_number_gt                2898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6053
_refine_ls_number_parameters     557
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1956
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2727
_refine_ls_wR_factor_gt          0.2150
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6605(9) 0.9817(9) -0.1196(7) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.7622(8) 1.0012(8) -0.1817(7) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.8369(9) 1.1081(9) -0.1504(8) 0.046(3) Uani 1 1 d . . . . .
C4 C 0.9345(10) 1.1275(10) -0.2039(10) 0.057(3) Uani 1 1 d . . . . .
C5 C 0.9452(10) 1.0381(11) -0.2915(9) 0.063(3) Uani 1 1 d . . . . .
C6 C 0.8706(10) 0.9296(11) -0.3250(8) 0.056(3) Uani 1 1 d . . . . .
C7 C 0.7782(9) 0.9132(10) -0.2690(8) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.3544(8) 0.8260(9) -0.1248(6) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.2590(7) 0.7256(7) -0.1900(6) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.2210(8) 0.6208(8) -0.1705(6) 0.036(2) Uani 1 1 d . . . . .
C11 C 0.1344(8) 0.5315(8) -0.2288(7) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.0805(9) 0.5403(9) -0.3104(8) 0.047(3) Uani 1 1 d . . . . .
C13 C 0.1124(9) 0.6416(9) -0.3322(7) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.2002(9) 0.7312(8) -0.2727(7) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.6800(8) 0.8381(8) 0.1702(7) 0.038(2) Uani 1 1 d . . . . .
H15 H 0.731915 0.912334 0.183681 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6944(8) 0.7721(8) 0.2277(7) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.757805 0.799598 0.278087 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6179(8) 0.6657(8) 0.2135(7) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.5320(8) 0.6267(8) 0.1338(7) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.480813 0.551454 0.117636 0.048 Uiso 1 1 calc R U . . .
C19 C 0.5210(8) 0.6960(8) 0.0787(7) 0.040(2) Uani 1 1 d . . . . .
H19 H 0.459253 0.669637 0.026827 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6258(8) 0.6032(8) 0.2790(7) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.6304(8) 0.5538(8) 0.3367(7) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.6432(9) 0.5001(8) 0.4098(7) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.7278(9) 0.5606(9) 0.4915(7) 0.043(3) Uani 1 1 d . . . . .
H23 H 0.773958 0.635675 0.497683 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7446(8) 0.5119(8) 0.5629(7) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.803370 0.552854 0.617082 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6759(9) 0.4033(8) 0.5562(7) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.5922(8) 0.3435(9) 0.4757(7) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.544581 0.269565 0.470569 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5777(8) 0.3902(9) 0.4033(7) 0.042(3) Uani 1 1 d . . . . .
H27 H 0.521588 0.346659 0.347454 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7218(8) 0.4296(8) 0.7333(7) 0.038(2) Uani 1 1 d . . . . .
C29 C 0.7904(9) 0.3959(9) 0.7957(7) 0.049(3) Uani 1 1 d . . . . .
H29 H 0.820343 0.323647 0.769249 0.058 Uiso 1 1 calc R U . . .
C30 C 0.8136(10) 0.4692(11) 0.8958(8) 0.061(3) Uani 1 1 d . . . . .
H30 H 0.859581 0.445272 0.937762 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7740(10) 0.5751(11) 0.9385(8) 0.063(3) Uani 1 1 d . . . . .
H31 H 0.790515 0.623473 1.008170 0.075 Uiso 1 1 calc R U . . .
C32 C 0.7080(10) 0.6082(9) 0.8741(8) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.679903 0.681601 0.900486 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6831(8) 0.5379(9) 0.7747(8) 0.043(3) Uani 1 1 d . . . . .
H33 H 0.638431 0.563156 0.732831 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6808(9) 0.2277(9) 0.6015(7) 0.043(3) Uani 1 1 d . . . . .
C35 C 0.6069(9) 0.1650(9) 0.6481(8) 0.051(3) Uani 1 1 d . . . . .
H35 H 0.564210 0.207058 0.701038 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5959(10) 0.0395(9) 0.6166(9) 0.054(3) Uani 1 1 d . . . . .
H36 H 0.546493 -0.003519 0.648703 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6560(11) -0.0202(10) 0.5400(9) 0.061(3) Uani 1 1 d . . . . .
H37 H 0.646818 -0.105402 0.517167 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7299(11) 0.0422(10) 0.4955(8) 0.065(3) Uani 1 1 d . . . . .
H38 H 0.772877 -0.000530 0.443232 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7431(10) 0.1646(9) 0.5245(8) 0.052(3) Uani 1 1 d . . . . .
H39 H 0.794333 0.206085 0.492459 0.063 Uiso 1 1 calc R U . . .
C40 C -0.023(4) -0.220(4) 0.870(5) 0.16(3) Uani 0.5 1 d . . P . .
C41 C 0.013(2) -0.087(3) 0.902(2) 0.074(8) Uani 0.5 1 d . . P . .
C42 C 0.067(2) 0.123(3) 1.028(2) 0.070(7) Uani 0.5 1 d . . P . .
C43 C 0.043(3) 0.187(3) 1.121(2) 0.038(7) Uani 0.5 1 d . U P . .
F1 F 0.8281(6) 1.1968(6) -0.0653(5) 0.077(2) Uani 1 1 d . . . . .
F2 F 1.0067(6) 1.2325(6) -0.1721(6) 0.100(3) Uani 1 1 d . . . . .
F3 F 1.0365(6) 1.0556(7) -0.3438(6) 0.098(3) Uani 1 1 d . . . . .
F4 F 0.8829(7) 0.8429(7) -0.4128(6) 0.103(3) Uani 1 1 d . . . . .
F5 F 0.7037(6) 0.8073(6) -0.3035(5) 0.083(2) Uani 1 1 d . . . . .
F6 F 0.2711(5) 0.6055(5) -0.0921(4) 0.0490(15) Uani 1 1 d . . . . .
F7 F 0.1022(5) 0.4315(5) -0.2087(5) 0.0630(18) Uani 1 1 d . . . . .
F8 F -0.0041(5) 0.4512(6) -0.3689(5) 0.0695(19) Uani 1 1 d . . . . .
F9 F 0.0578(5) 0.6513(6) -0.4120(4) 0.0639(18) Uani 1 1 d . . . . .
F10 F 0.2305(5) 0.8282(5) -0.2986(4) 0.0541(16) Uani 1 1 d . . . . .
N1 N 0.5953(6) 0.8013(6) 0.0957(5) 0.0297(18) Uani 1 1 d . . . . .
N2 N 0.6918(7) 0.3546(7) 0.6317(5) 0.041(2) Uani 1 1 d . . . . .
O1 O 0.5855(6) 1.0457(6) -0.1151(5) 0.0482(19) Uani 1 1 d . . . . .
O2 O 0.6655(6) 0.9098(6) -0.0780(5) 0.0486(19) Uani 1 1 d . . . . .
O3 O 0.4319(6) 0.7955(6) -0.0830(5) 0.0442(17) Uani 1 1 d . . . . .
O4 O 0.3473(6) 0.9294(6) -0.1150(5) 0.0449(18) Uani 1 1 d . . . . .
O5 O 0.0732(14) -0.0402(15) 0.8484(14) 0.080(5) Uani 0.5 1 d . . P . .
O6 O 0.000000 0.000000 1.000000 0.074(3) Uani 1 2 d S . P . .
Zn1 Zn 0.55288(9) 0.91082(9) 0.02875(8) 0.0333(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.232(10) . ?
C1 O1 1.255(11) . ?
C1 C2 1.538(12) . ?
C2 C3 1.351(13) . ?
C2 C7 1.356(13) . ?
C3 F1 1.318(12) . ?
C3 C4 1.423(14) . ?
C4 F2 1.319(12) . ?
C4 C5 1.349(16) . ?
C5 F3 1.350(11) . ?
C5 C6 1.364(15) . ?
C6 F4 1.341(12) . ?
C6 C7 1.389(13) . ?
C7 F5 1.340(11) . ?
C8 O4 1.228(10) . ?
C8 O3 1.254(10) . ?
C8 C9 1.506(13) . ?
C9 C14 1.387(12) . ?
C9 C10 1.403(11) . ?
C10 F6 1.341(9) . ?
C10 C11 1.353(12) . ?
C11 F7 1.343(9) . ?
C11 C12 1.362(13) . ?
C12 F8 1.340(11) . ?
C12 C13 1.371(13) . ?
C13 F9 1.348(10) . ?
C13 C14 1.369(13) . ?
C14 F10 1.353(9) . ?
C15 N1 1.334(11) . ?
C15 C16 1.367(11) . ?
C16 C17 1.386(12) . ?
C17 C18 1.390(12) . ?
C17 C20 1.414(11) . ?
C18 C19 1.366(11) . ?
C19 N1 1.356(11) . ?
C20 C21 1.191(11) . ?
C21 C22 1.438(11) . ?
C22 C27 1.392(13) . ?
C22 C23 1.402(13) . ?
C23 C24 1.381(11) . ?
C24 C25 1.393(12) . ?
C25 C26 1.385(13) . ?
C25 N2 1.431(10) . ?
C26 C27 1.371(11) . ?
C28 C33 1.388(13) . ?
C28 C29 1.399(13) . ?
C28 N2 1.404(12) . ?
C29 C30 1.375(14) . ?
C30 C31 1.371(16) . ?
C31 C32 1.398(14) . ?
C32 C33 1.360(14) . ?
C34 C39 1.392(13) . ?
C34 C35 1.395(13) . ?
C34 N2 1.421(12) . ?
C35 C36 1.403(14) . ?
C36 C37 1.359(14) . ?
C37 C38 1.372(15) . ?
C38 C39 1.368(14) . ?
C40 C43 0.48(5) 2_557 ?
C40 C41 1.49(5) . ?
C40 C42 1.66(5) 2_557 ?
C41 C43 1.20(4) 2_557 ?
C41 O5 1.27(3) . ?
C41 O6 1.44(3) . ?
C41 C42 1.51(3) 2_557 ?
C42 C43 1.34(4) . ?
C42 O6 1.47(3) . ?
N1 Zn1 2.017(6) . ?
O1 Zn1 2.080(7) 2_675 ?
O2 Zn1 2.036(6) . ?
O3 Zn1 2.031(6) . ?
O4 Zn1 2.019(7) 2_675 ?
Zn1 Zn1 3.012(2) 2_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 128.8(9) . . ?
O2 C1 C2 116.3(9) . . ?
O1 C1 C2 114.8(8) . . ?
C3 C2 C7 118.6(9) . . ?
C3 C2 C1 120.1(9) . . ?
C7 C2 C1 121.3(9) . . ?
F1 C3 C2 121.9(9) . . ?
F1 C3 C4 116.4(9) . . ?
C2 C3 C4 121.5(10) . . ?
F2 C4 C5 121.7(11) . . ?
F2 C4 C3 120.7(11) . . ?
C5 C4 C3 117.5(10) . . ?
C4 C5 F3 118.3(11) . . ?
C4 C5 C6 122.0(10) . . ?
F3 C5 C6 119.7(11) . . ?
F4 C6 C5 120.5(10) . . ?
F4 C6 C7 120.8(10) . . ?
C5 C6 C7 118.6(11) . . ?
F5 C7 C2 120.0(9) . . ?
F5 C7 C6 118.3(10) . . ?
C2 C7 C6 121.6(10) . . ?
O4 C8 O3 126.3(9) . . ?
O4 C8 C9 117.6(8) . . ?
O3 C8 C9 116.1(8) . . ?
C14 C9 C10 114.9(8) . . ?
C14 C9 C8 122.3(7) . . ?
C10 C9 C8 122.8(7) . . ?
F6 C10 C11 117.4(7) . . ?
F6 C10 C9 120.2(8) . . ?
C11 C10 C9 122.4(8) . . ?
F7 C11 C10 120.5(8) . . ?
F7 C11 C12 118.9(9) . . ?
C10 C11 C12 120.6(8) . . ?
F8 C12 C11 120.5(9) . . ?
F8 C12 C13 119.7(9) . . ?
C11 C12 C13 119.7(9) . . ?
F9 C13 C14 121.1(8) . . ?
F9 C13 C12 119.8(9) . . ?
C14 C13 C12 119.1(8) . . ?
F10 C14 C13 117.0(8) . . ?
F10 C14 C9 119.7(8) . . ?
C13 C14 C9 123.3(8) . . ?
N1 C15 C16 122.0(8) . . ?
C15 C16 C17 121.1(9) . . ?
C16 C17 C18 116.2(8) . . ?
C16 C17 C20 121.2(8) . . ?
C18 C17 C20 122.5(8) . . ?
C19 C18 C17 120.4(9) . . ?
N1 C19 C18 122.1(9) . . ?
C21 C20 C17 177.4(10) . . ?
C20 C21 C22 176.0(11) . . ?
C27 C22 C23 118.0(8) . . ?
C27 C22 C21 123.7(9) . . ?
C23 C22 C21 118.3(9) . . ?
C24 C23 C22 120.5(9) . . ?
C23 C24 C25 120.5(9) . . ?
C26 C25 C24 119.1(8) . . ?
C26 C25 N2 120.6(9) . . ?
C24 C25 N2 120.3(9) . . ?
C27 C26 C25 120.4(9) . . ?
C26 C27 C22 121.5(9) . . ?
C33 C28 C29 118.5(9) . . ?
C33 C28 N2 121.0(9) . . ?
C29 C28 N2 120.5(9) . . ?
C30 C29 C28 118.8(10) . . ?
C31 C30 C29 123.5(11) . . ?
C30 C31 C32 116.6(11) . . ?
C33 C32 C31 121.5(10) . . ?
C32 C33 C28 121.0(10) . . ?
C39 C34 C35 119.3(9) . . ?
C39 C34 N2 120.3(8) . . ?
C35 C34 N2 120.4(9) . . ?
C34 C35 C36 119.7(10) . . ?
C37 C36 C35 119.8(9) . . ?
C36 C37 C38 120.2(10) . . ?
C39 C38 C37 121.6(11) . . ?
C38 C39 C34 119.4(10) . . ?
C43 C40 C41 45(8) 2_557 . ?
C43 C40 C42 41(8) 2_557 2_557 ?
C41 C40 C42 57(2) . 2_557 ?
C43 C41 O5 129(3) 2_557 . ?
C43 C41 O6 117(3) 2_557 . ?
O5 C41 O6 113(3) . . ?
C43 C41 C40 16(3) 2_557 . ?
O5 C41 C40 122(3) . . ?
O6 C41 C40 125(3) . . ?
C43 C41 C42 58(2) 2_557 2_557 ?
O5 C41 C42 170(3) . 2_557 ?
O6 C41 C42 59.4(17) . 2_557 ?
C40 C41 C42 67(3) . 2_557 ?
C43 C42 O6 107(2) . . ?
C43 C42 C41 49(2) . 2_557 ?
O6 C42 C41 58.0(17) . 2_557 ?
C43 C42 C40 14(2) . 2_557 ?
O6 C42 C40 112(2) . 2_557 ?
C41 C42 C40 56(2) 2_557 2_557 ?
C40 C43 C41 118(10) 2_557 2_557 ?
C40 C43 C42 125(10) 2_557 . ?
C41 C43 C42 73(2) 2_557 . ?
C15 N1 C19 118.1(7) . . ?
C15 N1 Zn1 122.3(6) . . ?
C19 N1 Zn1 118.3(6) . . ?
C28 N2 C34 119.9(7) . . ?
C28 N2 C25 121.4(8) . . ?
C34 N2 C25 118.7(8) . . ?
C1 O1 Zn1 135.6(6) . 2_675 ?
C1 O2 Zn1 116.6(6) . . ?
C8 O3 Zn1 125.0(6) . . ?
C8 O4 Zn1 130.9(6) . 2_675 ?
C41 O6 C41 180(2) . 2_557 ?
C41 O6 C42 62.6(15) . 2_557 ?
C41 O6 C42 117.4(15) 2_557 2_557 ?
C41 O6 C42 117.4(15) . . ?
C41 O6 C42 62.6(15) 2_557 . ?
C42 O6 C42 180.0 2_557 . ?
N1 Zn1 O4 101.8(3) . 2_675 ?
N1 Zn1 O3 101.6(3) . . ?
O4 Zn1 O3 156.6(2) 2_675 . ?
N1 Zn1 O2 107.6(3) . . ?
O4 Zn1 O2 85.9(3) 2_675 . ?
O3 Zn1 O2 88.5(3) . . ?
N1 Zn1 O1 94.1(3) . 2_675 ?
O4 Zn1 O1 90.3(3) 2_675 2_675 ?
O3 Zn1 O1 86.6(3) . 2_675 ?
O2 Zn1 O1 158.3(2) . 2_675 ?
N1 Zn1 Zn1 165.1(2) . 2_675 ?
O4 Zn1 Zn1 76.96(18) 2_675 2_675 ?
O3 Zn1 Zn1 80.13(17) . 2_675 ?
O2 Zn1 Zn1 87.22(18) . 2_675 ?
O1 Zn1 Zn1 71.15(17) 2_675 2_675 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -111.8(10) . . . . ?
O1 C1 C2 C3 65.5(12) . . . . ?
O2 C1 C2 C7 69.1(12) . . . . ?
O1 C1 C2 C7 -113.7(10) . . . . ?
C7 C2 C3 F1 -178.5(9) . . . . ?
C1 C2 C3 F1 2.3(14) . . . . ?
C7 C2 C3 C4 -3.3(14) . . . . ?
C1 C2 C3 C4 177.5(9) . . . . ?
F1 C3 C4 F2 -4.5(15) . . . . ?
C2 C3 C4 F2 -179.9(9) . . . . ?
F1 C3 C4 C5 -179.8(10) . . . . ?
C2 C3 C4 C5 4.8(16) . . . . ?
F2 C4 C5 F3 3.9(18) . . . . ?
C3 C4 C5 F3 179.2(10) . . . . ?
F2 C4 C5 C6 -179.7(11) . . . . ?
C3 C4 C5 C6 -4.4(19) . . . . ?
C4 C5 C6 F4 179.4(11) . . . . ?
F3 C5 C6 F4 -4.3(18) . . . . ?
C4 C5 C6 C7 2.7(19) . . . . ?
F3 C5 C6 C7 179.1(10) . . . . ?
C3 C2 C7 F5 -178.2(9) . . . . ?
C1 C2 C7 F5 1.0(14) . . . . ?
C3 C2 C7 C6 1.5(15) . . . . ?
C1 C2 C7 C6 -179.3(9) . . . . ?
F4 C6 C7 F5 1.9(16) . . . . ?
C5 C6 C7 F5 178.6(10) . . . . ?
F4 C6 C7 C2 -177.8(9) . . . . ?
C5 C6 C7 C2 -1.2(17) . . . . ?
O4 C8 C9 C14 31.7(13) . . . . ?
O3 C8 C9 C14 -150.5(9) . . . . ?
O4 C8 C9 C10 -146.7(9) . . . . ?
O3 C8 C9 C10 31.0(13) . . . . ?
C14 C9 C10 F6 -179.7(8) . . . . ?
C8 C9 C10 F6 -1.1(14) . . . . ?
C14 C9 C10 C11 0.7(14) . . . . ?
C8 C9 C10 C11 179.3(9) . . . . ?
F6 C10 C11 F7 -0.9(14) . . . . ?
C9 C10 C11 F7 178.7(8) . . . . ?
F6 C10 C11 C12 -179.3(9) . . . . ?
C9 C10 C11 C12 0.3(16) . . . . ?
F7 C11 C12 F8 0.7(15) . . . . ?
C10 C11 C12 F8 179.0(9) . . . . ?
F7 C11 C12 C13 -179.9(9) . . . . ?
C10 C11 C12 C13 -1.5(16) . . . . ?
F8 C12 C13 F9 0.5(15) . . . . ?
C11 C12 C13 F9 -178.9(9) . . . . ?
F8 C12 C13 C14 -179.0(9) . . . . ?
C11 C12 C13 C14 1.5(16) . . . . ?
F9 C13 C14 F10 -1.0(14) . . . . ?
C12 C13 C14 F10 178.5(9) . . . . ?
F9 C13 C14 C9 -180.0(9) . . . . ?
C12 C13 C14 C9 -0.4(16) . . . . ?
C10 C9 C14 F10 -179.6(8) . . . . ?
C8 C9 C14 F10 1.9(14) . . . . ?
C10 C9 C14 C13 -0.7(14) . . . . ?
C8 C9 C14 C13 -179.2(9) . . . . ?
N1 C15 C16 C17 -2.7(15) . . . . ?
C15 C16 C17 C18 4.4(15) . . . . ?
C15 C16 C17 C20 -173.9(9) . . . . ?
C16 C17 C18 C19 -4.6(14) . . . . ?
C20 C17 C18 C19 173.7(9) . . . . ?
C17 C18 C19 N1 3.2(15) . . . . ?
C27 C22 C23 C24 -0.2(14) . . . . ?
C21 C22 C23 C24 -179.1(9) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C23 C24 C25 C26 1.3(14) . . . . ?
C23 C24 C25 N2 -178.5(8) . . . . ?
C24 C25 C26 C27 0.4(15) . . . . ?
N2 C25 C26 C27 -179.7(8) . . . . ?
C25 C26 C27 C22 -2.1(15) . . . . ?
C23 C22 C27 C26 1.9(15) . . . . ?
C21 C22 C27 C26 -179.2(9) . . . . ?
C33 C28 C29 C30 2.0(15) . . . . ?
N2 C28 C29 C30 -177.1(9) . . . . ?
C28 C29 C30 C31 -0.6(17) . . . . ?
C29 C30 C31 C32 -0.9(17) . . . . ?
C30 C31 C32 C33 1.0(15) . . . . ?
C31 C32 C33 C28 0.4(15) . . . . ?
C29 C28 C33 C32 -1.9(14) . . . . ?
N2 C28 C33 C32 177.2(9) . . . . ?
C39 C34 C35 C36 -0.4(15) . . . . ?
N2 C34 C35 C36 179.2(9) . . . . ?
C34 C35 C36 C37 -0.9(16) . . . . ?
C35 C36 C37 C38 1.9(17) . . . . ?
C36 C37 C38 C39 -1.7(18) . . . . ?
C37 C38 C39 C34 0.4(18) . . . . ?
C35 C34 C39 C38 0.6(16) . . . . ?
N2 C34 C39 C38 -179.0(10) . . . . ?
C42 C40 C41 C43 -51(11) 2_557 . . 2_557 ?
C43 C40 C41 O5 -124(11) 2_557 . . . ?
C42 C40 C41 O5 -175(3) 2_557 . . . ?
C43 C40 C41 O6 67(13) 2_557 . . . ?
C42 C40 C41 O6 15(3) 2_557 . . . ?
C43 C40 C41 C42 51(11) 2_557 . . 2_557 ?
O6 C42 C43 C40 -114(12) . . . 2_557 ?
C41 C42 C43 C40 -113(12) 2_557 . . 2_557 ?
O6 C42 C43 C41 0(2) . . . 2_557 ?
C40 C42 C43 C41 113(12) 2_557 . . 2_557 ?
C16 C15 N1 C19 1.0(14) . . . . ?
C16 C15 N1 Zn1 167.6(7) . . . . ?
C18 C19 N1 C15 -1.3(14) . . . . ?
C18 C19 N1 Zn1 -168.4(7) . . . . ?
C33 C28 N2 C34 -149.7(9) . . . . ?
C29 C28 N2 C34 29.4(13) . . . . ?
C33 C28 N2 C25 32.6(13) . . . . ?
C29 C28 N2 C25 -148.3(9) . . . . ?
C39 C34 N2 C28 -125.9(10) . . . . ?
C35 C34 N2 C28 54.5(13) . . . . ?
C39 C34 N2 C25 51.8(13) . . . . ?
C35 C34 N2 C25 -127.7(10) . . . . ?
C26 C25 N2 C28 -144.6(9) . . . . ?
C24 C25 N2 C28 35.2(13) . . . . ?
C26 C25 N2 C34 37.6(13) . . . . ?
C24 C25 N2 C34 -142.5(9) . . . . ?
O2 C1 O1 Zn1 9.8(17) . . . 2_675 ?
C2 C1 O1 Zn1 -167.0(6) . . . 2_675 ?
O1 C1 O2 Zn1 -10.1(14) . . . . ?
C2 C1 O2 Zn1 166.6(6) . . . . ?
O4 C8 O3 Zn1 9.9(13) . . . . ?
C9 C8 O3 Zn1 -167.7(6) . . . . ?
O3 C8 O4 Zn1 -2.4(14) . . . 2_675 ?
C9 C8 O4 Zn1 175.1(6) . . . 2_675 ?
C43 C41 O6 C42 1(2) 2_557 . . 2_557 ?
O5 C41 O6 C42 173(3) . . . 2_557 ?
C40 C41 O6 C42 -16(3) . . . 2_557 ?
C43 C41 O6 C42 -179(2) 2_557 . . . ?
O5 C41 O6 C42 -7(3) . . . . ?
C40 C41 O6 C42 164(3) . . . . ?
C42 C41 O6 C42 180.000(6) 2_557 . . . ?
C43 C42 O6 C41 -179.6(19) . . . . ?
C41 C42 O6 C41 179.999(6) 2_557 . . . ?
C40 C42 O6 C41 167(3) 2_557 . . . ?
C43 C42 O6 C41 0.4(19) . . . 2_557 ?
C40 C42 O6 C41 -13(3) 2_557 . . 2_557 ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_yt250517cc_a
_database_code_depnum_ccdc_archive 'CCDC 2506029'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H56 N4 O8 Zn2'
_chemical_formula_sum            'C78 H56 N4 O8 Zn2'
_chemical_formula_weight         1308.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0947(18)
_cell_length_b                   10.1964(18)
_cell_length_c                   17.021(4)
_cell_angle_alpha                106.708(7)
_cell_angle_beta                 102.504(7)
_cell_angle_gamma                96.097(6)
_cell_volume                     1611.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      3.3121
_cell_measurement_theta_max      21.0466

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.224
_exptl_absorpt_coefficient_mu    0.806
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            17886
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5657
_reflns_number_gt                3893
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5657
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1461
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8958(4) 0.2788(4) 0.5257(2) 0.0417(10) Uani 1 1 d . . . . .
C2 C 0.8493(4) 0.1526(4) 0.5471(2) 0.0422(10) Uani 1 1 d . . . . .
C3 C 0.7125(5) 0.1071(5) 0.5357(3) 0.0632(13) Uani 1 1 d . . . . .
H3 H 0.646321 0.155112 0.512962 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6693(6) -0.0080(6) 0.5570(4) 0.0841(17) Uani 1 1 d . . . . .
H4 H 0.573614 -0.039502 0.548153 0.101 Uiso 1 1 calc R U . . .
C5 C 0.7653(6) -0.0783(5) 0.5913(3) 0.0780(16) Uani 1 1 d . . . . .
H5 H 0.736050 -0.156629 0.606930 0.094 Uiso 1 1 calc R U . . .
C6 C 0.9023(6) -0.0327(5) 0.6021(3) 0.0707(14) Uani 1 1 d . . . . .
H6 H 0.968735 -0.080891 0.624445 0.085 Uiso 1 1 calc R U . . .
C7 C 0.9447(5) 0.0818(5) 0.5811(3) 0.0586(12) Uani 1 1 d . . . . .
H7 H 1.040381 0.113222 0.589868 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0027(4) 0.6410(4) 0.6550(3) 0.0422(10) Uani 1 1 d . . . . .
C9 C 1.0176(4) 0.7150(4) 0.7472(3) 0.0462(10) Uani 1 1 d . . . . .
C10 C 0.9131(5) 0.7733(6) 0.7765(3) 0.0781(16) Uani 1 1 d . . . . .
H10 H 0.829590 0.769169 0.736477 0.094 Uiso 1 1 calc R U . . .
C11 C 0.9253(7) 0.8371(7) 0.8611(4) 0.109(2) Uani 1 1 d . . . . .
H11 H 0.851542 0.876259 0.879276 0.131 Uiso 1 1 calc R U . . .
C12 C 1.0463(7) 0.8435(7) 0.9194(4) 0.104(2) Uani 1 1 d . . . . .
H12 H 1.056369 0.887190 0.978241 0.125 Uiso 1 1 calc R U . . .
C13 C 1.1523(6) 0.7863(6) 0.8920(3) 0.0872(18) Uani 1 1 d . . . . .
H13 H 1.235825 0.791063 0.932181 0.105 Uiso 1 1 calc R U . . .
C14 C 1.1381(5) 0.7224(5) 0.8070(3) 0.0673(14) Uani 1 1 d . . . . .
H14 H 1.211840 0.682859 0.788885 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6577(4) 0.6626(4) 0.3901(3) 0.0512(11) Uani 1 1 d . . . . .
H15 H 0.739221 0.726116 0.398023 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5342(4) 0.6831(5) 0.3464(3) 0.0561(12) Uani 1 1 d . . . . .
H16 H 0.531589 0.758290 0.323957 0.067 Uiso 1 1 calc R U . . .
C17 C 0.4133(4) 0.5931(5) 0.3353(2) 0.0466(10) Uani 1 1 d . . . . .
C18 C 0.4244(4) 0.4864(5) 0.3702(3) 0.0550(12) Uani 1 1 d . . . . .
H18 H 0.344360 0.423832 0.365799 0.066 Uiso 1 1 calc R U . . .
C19 C 0.5521(4) 0.4719(5) 0.4112(3) 0.0504(11) Uani 1 1 d . . . . .
H19 H 0.558050 0.396543 0.433312 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2832(5) 0.6099(5) 0.2895(3) 0.0576(12) Uani 1 1 d . . . . .
C21 C 0.1768(4) 0.6244(5) 0.2499(3) 0.0579(12) Uani 1 1 d . . . . .
C22 C 0.0478(4) 0.6512(5) 0.2093(3) 0.0503(11) Uani 1 1 d . . . . .
C23 C -0.0658(5) 0.6401(5) 0.2426(3) 0.0561(12) Uani 1 1 d . . . . .
H23 H -0.059196 0.607520 0.290000 0.067 Uiso 1 1 calc R U . . .
C24 C -0.1872(4) 0.6756(5) 0.2079(3) 0.0571(12) Uani 1 1 d . . . . .
H24 H -0.262913 0.668565 0.232158 0.068 Uiso 1 1 calc R U . . .
C25 C -0.2006(4) 0.7218(4) 0.1377(3) 0.0488(11) Uani 1 1 d . . . . .
C26 C -0.0910(5) 0.7252(6) 0.1011(3) 0.0747(16) Uani 1 1 d . . . . .
H26 H -0.100125 0.752386 0.051499 0.090 Uiso 1 1 calc R U . . .
C27 C 0.0311(5) 0.6897(6) 0.1356(3) 0.0751(16) Uani 1 1 d . . . . .
H27 H 0.104763 0.691393 0.109095 0.090 Uiso 1 1 calc R U . . .
C28 C -0.3761(4) 0.7349(5) 0.0173(3) 0.0486(11) Uani 1 1 d . . . . .
C29 C -0.4203(5) 0.8347(5) -0.0160(3) 0.0638(13) Uani 1 1 d . . . . .
H29 H -0.412856 0.926954 0.020230 0.077 Uiso 1 1 calc R U . . .
C30 C -0.4761(6) 0.8009(6) -0.1029(3) 0.0800(16) Uani 1 1 d . . . . .
H30 H -0.508520 0.869685 -0.125802 0.096 Uiso 1 1 calc R U . . .
C31 C -0.4845(6) 0.6697(7) -0.1554(3) 0.0817(17) Uani 1 1 d . . . . .
H31 H -0.521854 0.646938 -0.214894 0.098 Uiso 1 1 calc R U . . .
C32 C -0.4388(6) 0.5712(6) -0.1219(3) 0.0774(16) Uani 1 1 d . . . . .
H32 H -0.443591 0.479799 -0.158493 0.093 Uiso 1 1 calc R U . . .
C33 C -0.3856(5) 0.6030(5) -0.0355(3) 0.0641(13) Uani 1 1 d . . . . .
H33 H -0.355656 0.533103 -0.012710 0.077 Uiso 1 1 calc R U . . .
C34 C -0.3819(4) 0.8573(4) 0.1639(3) 0.0502(11) Uani 1 1 d . . . . .
C35 C -0.2971(5) 0.9670(5) 0.2308(3) 0.0684(14) Uani 1 1 d . . . . .
H35 H -0.200089 0.980528 0.237959 0.082 Uiso 1 1 calc R U . . .
C36 C -0.3527(7) 1.0569(6) 0.2870(3) 0.0793(16) Uani 1 1 d . . . . .
H36 H -0.293935 1.131872 0.332650 0.095 Uiso 1 1 calc R U . . .
C37 C -0.4908(7) 1.0381(6) 0.2772(4) 0.0819(17) Uani 1 1 d . . . . .
H37 H -0.528297 1.100829 0.315881 0.098 Uiso 1 1 calc R U . . .
C38 C -0.5762(6) 0.9310(6) 0.2131(4) 0.0802(16) Uani 1 1 d . . . . .
H38 H -0.672861 0.918355 0.207132 0.096 Uiso 1 1 calc R U . . .
C39 C -0.5214(5) 0.8390(5) 0.1554(3) 0.0624(13) Uani 1 1 d . . . . .
H39 H -0.581053 0.763769 0.110345 0.075 Uiso 1 1 calc R U . . .
N1 N 0.6682(3) 0.5576(3) 0.42165(19) 0.0406(8) Uani 1 1 d . . . . .
N2 N -0.3236(4) 0.7660(4) 0.1067(2) 0.0594(10) Uani 1 1 d . . . . .
O1 O 1.0230(3) 0.3139(3) 0.53631(18) 0.0519(7) Uani 1 1 d . . . . .
O2 O 0.8048(3) 0.3439(3) 0.49981(18) 0.0505(7) Uani 1 1 d . . . . .
O3 O 0.8881(3) 0.6279(3) 0.60266(17) 0.0488(7) Uani 1 1 d . . . . .
O4 O 1.1053(3) 0.5945(3) 0.63482(17) 0.0552(8) Uani 1 1 d . . . . .
Zn1 Zn 0.85755(4) 0.52406(5) 0.47670(3) 0.03793(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.255(4) . ?
C1 O2 1.265(4) . ?
C1 C2 1.491(5) . ?
C2 C3 1.362(6) . ?
C2 C7 1.389(5) . ?
C3 C4 1.380(6) . ?
C4 C5 1.391(7) . ?
C5 C6 1.366(7) . ?
C6 C7 1.370(6) . ?
C8 O4 1.257(5) . ?
C8 O3 1.266(4) . ?
C8 C9 1.500(6) . ?
C9 C10 1.380(6) . ?
C9 C14 1.386(6) . ?
C10 C11 1.371(7) . ?
C11 C12 1.379(8) . ?
C12 C13 1.377(8) . ?
C13 C14 1.375(7) . ?
C15 N1 1.333(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.389(6) . ?
C17 C18 1.385(6) . ?
C17 C20 1.429(5) . ?
C18 C19 1.371(5) . ?
C19 N1 1.330(5) . ?
C20 C21 1.187(6) . ?
C21 C22 1.429(6) . ?
C22 C23 1.392(6) . ?
C22 C27 1.402(6) . ?
C23 C24 1.373(6) . ?
C24 C25 1.390(6) . ?
C25 C26 1.385(6) . ?
C25 N2 1.413(5) . ?
C26 C27 1.378(6) . ?
C28 C33 1.367(6) . ?
C28 C29 1.370(6) . ?
C28 N2 1.425(5) . ?
C29 C30 1.388(6) . ?
C30 C31 1.360(7) . ?
C31 C32 1.364(7) . ?
C32 C33 1.380(6) . ?
C34 C39 1.371(6) . ?
C34 C35 1.387(6) . ?
C34 N2 1.416(5) . ?
C35 C36 1.382(7) . ?
C36 C37 1.353(8) . ?
C37 C38 1.355(8) . ?
C38 C39 1.402(7) . ?
N1 Zn1 2.048(3) . ?
O1 Zn1 2.034(3) 2_766 ?
O2 Zn1 2.028(3) . ?
O3 Zn1 2.038(3) . ?
O4 Zn1 2.071(3) 2_766 ?
Zn1 Zn1 2.9457(9) 2_766 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.8(4) . . ?
O1 C1 C2 117.3(4) . . ?
O2 C1 C2 117.8(4) . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 120.4(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 120.6(4) . . ?
C3 C4 C5 120.3(5) . . ?
C6 C5 C4 118.9(5) . . ?
C5 C6 C7 120.6(5) . . ?
C6 C7 C2 120.7(4) . . ?
O4 C8 O3 124.2(4) . . ?
O4 C8 C9 117.4(4) . . ?
O3 C8 C9 118.3(4) . . ?
C10 C9 C14 117.5(4) . . ?
C10 C9 C8 122.5(4) . . ?
C14 C9 C8 119.9(4) . . ?
C11 C10 C9 122.4(5) . . ?
C10 C11 C12 119.1(6) . . ?
C13 C12 C11 119.8(6) . . ?
C14 C13 C12 120.4(5) . . ?
C13 C14 C9 120.8(5) . . ?
N1 C15 C16 123.0(4) . . ?
C15 C16 C17 119.6(4) . . ?
C18 C17 C16 117.2(4) . . ?
C18 C17 C20 121.6(4) . . ?
C16 C17 C20 121.3(4) . . ?
C19 C18 C17 119.4(4) . . ?
N1 C19 C18 123.6(4) . . ?
C21 C20 C17 178.3(5) . . ?
C20 C21 C22 174.6(5) . . ?
C23 C22 C27 117.9(4) . . ?
C23 C22 C21 120.6(4) . . ?
C27 C22 C21 121.6(4) . . ?
C24 C23 C22 121.0(4) . . ?
C23 C24 C25 120.8(4) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 N2 121.8(4) . . ?
C24 C25 N2 119.6(4) . . ?
C27 C26 C25 120.8(4) . . ?
C26 C27 C22 120.7(4) . . ?
C33 C28 C29 119.6(4) . . ?
C33 C28 N2 119.5(4) . . ?
C29 C28 N2 120.9(4) . . ?
C28 C29 C30 119.9(5) . . ?
C31 C30 C29 120.4(5) . . ?
C30 C31 C32 119.4(5) . . ?
C31 C32 C33 120.7(5) . . ?
C28 C33 C32 119.9(4) . . ?
C39 C34 C35 118.7(4) . . ?
C39 C34 N2 121.4(4) . . ?
C35 C34 N2 119.9(4) . . ?
C36 C35 C34 120.5(5) . . ?
C37 C36 C35 120.1(5) . . ?
C36 C37 C38 120.8(5) . . ?
C37 C38 C39 119.8(5) . . ?
C34 C39 C38 120.1(5) . . ?
C19 N1 C15 117.3(3) . . ?
C19 N1 Zn1 122.0(3) . . ?
C15 N1 Zn1 120.6(3) . . ?
C25 N2 C34 119.9(3) . . ?
C25 N2 C28 119.2(3) . . ?
C34 N2 C28 120.3(3) . . ?
C1 O1 Zn1 134.3(3) . 2_766 ?
C1 O2 Zn1 121.1(3) . . ?
C8 O3 Zn1 120.8(3) . . ?
C8 O4 Zn1 135.0(3) . 2_766 ?
O2 Zn1 O1 159.70(11) . 2_766 ?
O2 Zn1 O3 88.78(11) . . ?
O1 Zn1 O3 90.55(11) 2_766 . ?
O2 Zn1 N1 101.25(12) . . ?
O1 Zn1 N1 98.59(12) 2_766 . ?
O3 Zn1 N1 103.99(12) . . ?
O2 Zn1 O4 87.78(12) . 2_766 ?
O1 Zn1 O4 85.88(12) 2_766 2_766 ?
O3 Zn1 O4 159.81(11) . 2_766 ?
N1 Zn1 O4 96.20(12) . 2_766 ?
O2 Zn1 Zn1 84.85(8) . 2_766 ?
O1 Zn1 Zn1 74.87(8) 2_766 2_766 ?
O3 Zn1 Zn1 85.85(8) . 2_766 ?
N1 Zn1 Zn1 168.41(9) . 2_766 ?
O4 Zn1 Zn1 74.02(8) 2_766 2_766 ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_IT251008_Zn2_auto
_database_code_depnum_ccdc_archive 'CCDC 2506031'
loop_
_audit_author_name
_audit_author_address
'Akiko Hori'
;Shibaura Institute of Technology
Japan
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H36 F20 N4 O8 Zn2, C4 H8 O2'
_chemical_formula_sum            'C82 H44 F20 N4 O10 Zn2'
_chemical_formula_weight         1755.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7959(5)
_cell_length_b                   12.2469(5)
_cell_length_c                   14.3407(4)
_cell_angle_alpha                110.859(3)
_cell_angle_beta                 91.242(3)
_cell_angle_gamma                100.562(4)
_cell_volume                     1894.58(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293
_cell_measurement_reflns_used    11571
_cell_measurement_theta_min      30.9340
_cell_measurement_theta_max      1.8360

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.745
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            20984
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.818
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6678
_reflns_number_gt                5794
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebshle, rev 924)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.4003P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6678
_refine_ls_number_parameters     561
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1593(2) 0.4845(2) -0.12044(17) 0.0478(5) Uani 1 1 d . . . A 5
C2 C 0.2583(2) 0.5010(2) -0.18289(17) 0.0467(5) Uani 1 1 d . . . A 5
C3 C 0.2772(3) 0.4123(3) -0.2668(2) 0.0685(8) Uani 1 1 d . . . A 5
C4 C 0.3681(3) 0.4294(3) -0.3230(3) 0.0869(10) Uani 1 1 d . . . A 5
C5 C 0.4425(3) 0.5357(3) -0.2924(3) 0.0854(10) Uani 1 1 d . . . A 5
C6 C 0.4266(3) 0.6266(3) -0.2084(3) 0.0814(9) Uani 1 1 d . . . A 5
C7 C 0.3351(3) 0.6087(2) -0.1552(2) 0.0634(7) Uani 1 1 d . . . A 5
C8 C 0.1453(2) 0.6741(2) 0.12313(16) 0.0447(5) Uani 1 1 d . . . A 5
C9 C 0.2405(2) 0.7743(2) 0.18860(16) 0.0439(5) Uani 1 1 d . . . A 5
C10 C 0.2989(2) 0.7684(2) 0.27164(17) 0.0506(5) Uani 1 1 d . . . A 5
C11 C 0.3860(2) 0.8587(3) 0.33016(19) 0.0595(6) Uani 1 1 d . . . A 5
C12 C 0.4190(2) 0.9591(2) 0.3081(2) 0.0625(7) Uani 1 1 d . . . A 5
C13 C 0.3636(2) 0.9685(2) 0.2267(2) 0.0576(6) Uani 1 1 d . . . A 5
C14 C 0.2759(2) 0.8779(2) 0.16929(17) 0.0490(5) Uani 1 1 d . . . A 5
C15 C 0.0227(2) 0.19814(19) 0.07951(17) 0.0467(5) Uani 1 1 d . . . A 5
H15 H -0.035919 0.170625 0.027269 0.056 Uiso 1 1 calc R U . A 5
C16 C 0.0333(2) 0.1287(2) 0.13507(17) 0.0500(6) Uani 1 1 d . . . A 5
H16 H -0.016831 0.055310 0.119578 0.060 Uiso 1 1 calc R U . A 5
C17 C 0.1183(2) 0.1681(2) 0.21365(16) 0.0445(5) Uani 1 1 d . . . A 5
C18 C 0.1942(2) 0.2754(2) 0.22973(19) 0.0574(6) Uani 1 1 d . . . A 5
H18 H 0.255204 0.303357 0.279942 0.069 Uiso 1 1 calc R U . A 5
C19 C 0.1789(2) 0.3401(2) 0.17111(19) 0.0536(6) Uani 1 1 d . . . A 5
H19 H 0.230202 0.412045 0.183087 0.064 Uiso 1 1 calc R U . A 5
C20 C 0.1264(2) 0.1038(2) 0.27912(18) 0.0537(6) Uani 1 1 d . . . A 5
C21 C 0.1321(2) 0.0557(2) 0.33720(19) 0.0535(6) Uani 1 1 d . . . A 5
C22 C 0.1457(2) 0.0025(2) 0.40991(18) 0.0499(6) Uani 1 1 d . . . A 5
C23 C 0.0786(2) -0.1066(2) 0.40326(19) 0.0562(6) Uani 1 1 d . . . A 5
H23 H 0.022473 -0.148121 0.349611 0.067 Uiso 1 1 calc R U . A 5
C24 C 0.0949(2) -0.1537(2) 0.47587(19) 0.0557(6) Uani 1 1 d . . . A 5
H24 H 0.049490 -0.226621 0.470505 0.067 Uiso 1 1 calc R U . A 5
C25 C 0.1782(2) -0.0933(2) 0.55676(17) 0.0501(6) Uani 1 1 d . . . A 5
C26 C 0.2461(2) 0.0145(2) 0.56303(19) 0.0569(6) Uani 1 1 d . . . A 5
H26 H 0.302887 0.055285 0.616248 0.068 Uiso 1 1 calc R U . A 5
C27 C 0.2299(3) 0.0617(2) 0.49055(19) 0.0573(6) Uani 1 1 d . . . A 5
H27 H 0.275939 0.134317 0.495780 0.069 Uiso 1 1 calc R U . A 5
C28 C 0.1824(2) -0.2674(2) 0.60208(17) 0.0535(6) Uani 1 1 d . . . A 5
C29 C 0.1100(3) -0.3314(3) 0.6475(2) 0.0671(7) Uani 1 1 d . . . A 5
H29 H 0.068038 -0.292149 0.698537 0.080 Uiso 1 1 calc R U . A 5
C30 C 0.0997(3) -0.4535(3) 0.6172(3) 0.0811(9) Uani 1 1 d . . . A 5
H30 H 0.051036 -0.496132 0.648163 0.097 Uiso 1 1 calc R U . A 5
C31 C 0.1604(4) -0.5117(3) 0.5425(3) 0.0917(11) Uani 1 1 d . . . A 5
H31 H 0.152622 -0.593981 0.521838 0.110 Uiso 1 1 calc R U . A 5
C32 C 0.2328(4) -0.4494(3) 0.4977(3) 0.0941(12) Uani 1 1 d . . . A 5
H32 H 0.274258 -0.489397 0.446539 0.113 Uiso 1 1 calc R U . A 5
C33 C 0.2448(3) -0.3268(3) 0.5280(2) 0.0744(9) Uani 1 1 d . . . A 5
H33 H 0.295473 -0.284625 0.498085 0.089 Uiso 1 1 calc R U . A 5
C34 C 0.2216(2) -0.0668(2) 0.73306(17) 0.0517(6) Uani 1 1 d . . . A 5
C35 C 0.1807(3) 0.0383(2) 0.7734(2) 0.0586(6) Uani 1 1 d . . . A 5
H35 H 0.134776 0.060719 0.732715 0.070 Uiso 1 1 calc R U . A 5
C36 C 0.2074(3) 0.1091(3) 0.8729(2) 0.0732(8) Uani 1 1 d . . . A 5
H36 H 0.181086 0.180141 0.898420 0.088 Uiso 1 1 calc R U . A 5
C37 C 0.2722(4) 0.0765(3) 0.9347(2) 0.0858(10) Uani 1 1 d . . . A 5
H37 H 0.288483 0.123923 1.002325 0.103 Uiso 1 1 calc R U . A 5
C38 C 0.3131(4) -0.0269(3) 0.8960(2) 0.0859(10) Uani 1 1 d . . . A 5
H38 H 0.356876 -0.049702 0.937875 0.103 Uiso 1 1 calc R U . A 5
C39 C 0.2900(3) -0.0975(3) 0.7958(2) 0.0694(8) Uani 1 1 d . . . A 5
H39 H 0.320461 -0.165969 0.770143 0.083 Uiso 1 1 calc R U . A 5
C40 C 0.5350(16) 0.6998(12) 0.1092(15) 0.137(8) Uani 0.5 1 d D U P B -1
H40A H 0.614204 0.703701 0.094134 0.205 Uiso 0.5 1 calc R U P B -1
H40B H 0.532337 0.747528 0.178331 0.205 Uiso 0.5 1 calc R U P B -1
H40C H 0.494804 0.729607 0.067458 0.205 Uiso 0.5 1 calc R U P B -1
C41 C 0.4781(6) 0.5726(9) 0.0897(7) 0.095(2) Uani 0.5 1 d D U P B -1
C42 C 0.4340(7) 0.3789(8) -0.0275(7) 0.095(2) Uani 0.5 1 d D U P B -1
H42A H 0.350683 0.372063 -0.031559 0.114 Uiso 0.5 1 calc R U P B -1
H42B H 0.456333 0.346995 0.021513 0.114 Uiso 0.5 1 calc R U P B -1
C43 C 0.4727(17) 0.3144(12) -0.1286(13) 0.130(7) Uani 0.5 1 d D U P B -1
H43A H 0.444606 0.229990 -0.147720 0.195 Uiso 0.5 1 calc R U P B -1
H43B H 0.555733 0.331147 -0.124919 0.195 Uiso 0.5 1 calc R U P B -1
H43C H 0.442172 0.340951 -0.177525 0.195 Uiso 0.5 1 calc R U P B -1
F1 F 0.2043(2) 0.30648(18) -0.29946(18) 0.1199(9) Uani 1 1 d . . . A 5
F2 F 0.3837(3) 0.3415(3) -0.4061(2) 0.1596(14) Uani 1 1 d . . . A 5
F3 F 0.5324(2) 0.5523(3) -0.3452(2) 0.1394(10) Uani 1 1 d . . . A 5
F4 F 0.5015(2) 0.7310(2) -0.1773(2) 0.1405(11) Uani 1 1 d . . . A 5
F5 F 0.3224(2) 0.69865(16) -0.07114(18) 0.1093(8) Uani 1 1 d . . . A 5
F6 F 0.27014(16) 0.67338(14) 0.29783(11) 0.0712(4) Uani 1 1 d . . . A 5
F7 F 0.43994(18) 0.84971(19) 0.40979(13) 0.0892(6) Uani 1 1 d . . . A 5
F8 F 0.50234(17) 1.04883(17) 0.36583(15) 0.0952(6) Uani 1 1 d . . . A 5
F9 F 0.39433(17) 1.06643(15) 0.20484(16) 0.0882(6) Uani 1 1 d . . . A 5
F10 F 0.22668(15) 0.89292(14) 0.09062(11) 0.0674(4) Uani 1 1 d . . . A 5
N1 N 0.09336(16) 0.30373(15) 0.09764(13) 0.0398(4) Uani 1 1 d . . . A 5
N2 N 0.1929(2) -0.14105(18) 0.63134(14) 0.0576(6) Uani 1 1 d . . . A 5
O1 O 0.08487(16) 0.54497(17) -0.11629(14) 0.0621(5) Uani 1 1 d . . . A 5
O2 O 0.16401(17) 0.41294(17) -0.07721(14) 0.0612(5) Uani 1 1 d . . . A 5
O3 O 0.15304(17) 0.57164(14) 0.11604(14) 0.0600(5) Uani 1 1 d . . . A 5
O4 O 0.06831(16) 0.70217(15) 0.08046(13) 0.0577(4) Uani 1 1 d . . . A 5
O5 O 0.4250(6) 0.5357(7) 0.1477(5) 0.127(2) Uani 0.5 1 d D U P B -1
O6 O 0.4937(17) 0.5029(16) -0.0011(15) 0.1048(16) Uani 0.5 1 d D U P B -1
Zn1 Zn 0.05253(2) 0.41243(2) 0.03016(2) 0.04113(10) Uani 1 1 d . . . A 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.238(3) . ?
C1 O2 1.248(3) . ?
C1 C2 1.515(3) . ?
C2 C3 1.360(4) . ?
C2 C7 1.375(4) . ?
C3 F1 1.334(3) . ?
C3 C4 1.385(4) . ?
C4 F2 1.335(4) . ?
C4 C5 1.347(5) . ?
C5 F3 1.344(4) . ?
C5 C6 1.363(5) . ?
C6 F4 1.333(4) . ?
C6 C7 1.365(4) . ?
C7 F5 1.346(3) . ?
C8 O3 1.242(3) . ?
C8 O4 1.248(3) . ?
C8 C9 1.509(3) . ?
C9 C14 1.386(3) . ?
C9 C10 1.394(3) . ?
C10 F6 1.335(3) . ?
C10 C11 1.367(4) . ?
C11 F7 1.344(3) . ?
C11 C12 1.368(4) . ?
C12 F8 1.334(3) . ?
C12 C13 1.376(4) . ?
C13 F9 1.335(3) . ?
C13 C14 1.367(4) . ?
C14 F10 1.343(3) . ?
C15 N1 1.338(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 C20 1.436(3) . ?
C18 C19 1.373(3) . ?
C18 H18 0.9300 . ?
C19 N1 1.335(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.186(3) . ?
C21 C22 1.432(3) . ?
C22 C27 1.392(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(4) . ?
C25 N2 1.411(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.371(4) . ?
C28 C29 1.381(4) . ?
C28 N2 1.433(3) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.359(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.362(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.386(4) . ?
C34 C35 1.391(4) . ?
C34 N2 1.411(3) . ?
C35 C36 1.373(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.366(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.370(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.502(13) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O5 1.215(9) . ?
C41 O6 1.316(18) . ?
C42 O6 1.460(19) . ?
C42 C43 1.510(13) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N1 Zn1 2.0181(16) . ?
O1 Zn1 2.0887(17) 2_565 ?
O2 Zn1 2.0473(17) . ?
O3 Zn1 2.0256(17) . ?
O4 Zn1 2.0251(17) 2_565 ?
Zn1 Zn1 3.0221(4) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 127.6(2) . . ?
O1 C1 C2 116.7(2) . . ?
O2 C1 C2 115.8(2) . . ?
C3 C2 C7 116.8(2) . . ?
C3 C2 C1 122.8(2) . . ?
C7 C2 C1 120.4(2) . . ?
F1 C3 C2 119.9(2) . . ?
F1 C3 C4 118.1(3) . . ?
C2 C3 C4 121.9(3) . . ?
F2 C4 C5 119.8(3) . . ?
F2 C4 C3 120.8(3) . . ?
C5 C4 C3 119.4(3) . . ?
F3 C5 C4 119.9(3) . . ?
F3 C5 C6 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
F4 C6 C5 120.2(3) . . ?
F4 C6 C7 120.5(3) . . ?
C5 C6 C7 119.4(3) . . ?
F5 C7 C6 118.5(3) . . ?
F5 C7 C2 119.3(2) . . ?
C6 C7 C2 122.2(3) . . ?
O3 C8 O4 126.8(2) . . ?
O3 C8 C9 116.3(2) . . ?
O4 C8 C9 116.9(2) . . ?
C14 C9 C10 115.8(2) . . ?
C14 C9 C8 121.95(19) . . ?
C10 C9 C8 122.3(2) . . ?
F6 C10 C11 117.2(2) . . ?
F6 C10 C9 120.6(2) . . ?
C11 C10 C9 122.2(2) . . ?
F7 C11 C10 120.4(3) . . ?
F7 C11 C12 119.4(2) . . ?
C10 C11 C12 120.2(2) . . ?
F8 C12 C11 120.7(3) . . ?
F8 C12 C13 119.8(3) . . ?
C11 C12 C13 119.4(2) . . ?
F9 C13 C14 120.3(2) . . ?
F9 C13 C12 120.0(2) . . ?
C14 C13 C12 119.7(2) . . ?
F10 C14 C13 116.3(2) . . ?
F10 C14 C9 121.0(2) . . ?
C13 C14 C9 122.7(2) . . ?
N1 C15 C16 122.6(2) . . ?
N1 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 117.37(19) . . ?
C16 C17 C20 121.8(2) . . ?
C18 C17 C20 120.7(2) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
N1 C19 C18 122.6(2) . . ?
N1 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C21 C20 C17 176.6(3) . . ?
C20 C21 C22 176.5(3) . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C21 118.8(2) . . ?
C23 C22 C21 122.8(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 118.9(2) . . ?
C26 C25 N2 120.6(2) . . ?
C24 C25 N2 120.5(2) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 N2 120.0(2) . . ?
C29 C28 N2 121.1(2) . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 C35 118.2(2) . . ?
C39 C34 N2 120.9(2) . . ?
C35 C34 N2 120.9(2) . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.3(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C39 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 O6 123.1(13) . . ?
O5 C41 C40 126.4(11) . . ?
O6 C41 C40 110.5(14) . . ?
O6 C42 C43 104.3(12) . . ?
O6 C42 H42A 110.9 . . ?
C43 C42 H42A 110.9 . . ?
O6 C42 H42B 110.9 . . ?
C43 C42 H42B 110.9 . . ?
H42A C42 H42B 108.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 N1 C15 117.77(18) . . ?
C19 N1 Zn1 122.17(15) . . ?
C15 N1 Zn1 119.30(14) . . ?
C34 N2 C25 121.5(2) . . ?
C34 N2 C28 119.58(18) . . ?
C25 N2 C28 118.92(19) . . ?
C1 O1 Zn1 136.52(16) . 2_565 ?
C1 O2 Zn1 117.34(16) . . ?
C8 O3 Zn1 129.54(16) . . ?
C8 O4 Zn1 125.74(15) . 2_565 ?
C41 O6 C42 113.4(18) . . ?
N1 Zn1 O3 101.88(7) . . ?
O4 Zn1 O3 156.79(7) 2_565 . ?
N1 Zn1 O2 108.16(7) . . ?
O4 Zn1 O2 88.19(8) 2_565 . ?
O3 Zn1 O2 86.21(8) . . ?
N1 Zn1 Zn1 165.13(5) . 2_565 ?
O4 Zn1 Zn1 79.84(5) 2_565 2_565 ?
O3 Zn1 Zn1 77.36(5) . 2_565 ?
O2 Zn1 Zn1 86.66(5) . 2_565 ?
O1 Zn1 Zn1 71.19(5) 2_565 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -115.9(3) . . . . ?
O2 C1 C2 C3 65.7(3) . . . . ?
O1 C1 C2 C7 65.0(3) . . . . ?
O2 C1 C2 C7 -113.4(3) . . . . ?
C7 C2 C3 F1 -178.2(3) . . . . ?
C1 C2 C3 F1 2.7(5) . . . . ?
C7 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
F1 C3 C4 F2 -1.6(6) . . . . ?
C2 C3 C4 F2 -178.8(3) . . . . ?
F1 C3 C4 C5 179.3(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
F2 C4 C5 F3 -0.6(6) . . . . ?
C3 C4 C5 F3 178.5(4) . . . . ?
F2 C4 C5 C6 179.2(4) . . . . ?
C3 C4 C5 C6 -1.7(6) . . . . ?
F3 C5 C6 F4 -1.4(6) . . . . ?
C4 C5 C6 F4 178.8(4) . . . . ?
F3 C5 C6 C7 -179.9(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
F4 C6 C7 F5 0.0(5) . . . . ?
C5 C6 C7 F5 178.5(3) . . . . ?
F4 C6 C7 C2 -177.7(3) . . . . ?
C5 C6 C7 C2 0.7(5) . . . . ?
C3 C2 C7 F5 -178.1(3) . . . . ?
C1 C2 C7 F5 1.0(4) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C1 C2 C7 C6 178.8(3) . . . . ?
O3 C8 C9 C14 149.0(2) . . . . ?
O4 C8 C9 C14 -29.8(3) . . . . ?
O3 C8 C9 C10 -30.5(3) . . . . ?
O4 C8 C9 C10 150.7(2) . . . . ?
C14 C9 C10 F6 178.8(2) . . . . ?
C8 C9 C10 F6 -1.6(4) . . . . ?
C14 C9 C10 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 179.2(2) . . . . ?
F6 C10 C11 F7 0.7(4) . . . . ?
C9 C10 C11 F7 179.8(2) . . . . ?
F6 C10 C11 C12 -179.4(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
F7 C11 C12 F8 -1.3(4) . . . . ?
C10 C11 C12 F8 178.7(3) . . . . ?
F7 C11 C12 C13 -179.9(3) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
F8 C12 C13 F9 0.9(4) . . . . ?
C11 C12 C13 F9 179.4(3) . . . . ?
F8 C12 C13 C14 -178.1(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
F9 C13 C14 F10 1.5(4) . . . . ?
C12 C13 C14 F10 -179.4(2) . . . . ?
F9 C13 C14 C9 -180.0(2) . . . . ?
C12 C13 C14 C9 -1.0(4) . . . . ?
C10 C9 C14 F10 179.3(2) . . . . ?
C8 C9 C14 F10 -0.2(4) . . . . ?
C10 C9 C14 C13 0.9(4) . . . . ?
C8 C9 C14 C13 -178.6(2) . . . . ?
N1 C15 C16 C17 0.9(4) . . . . ?
C15 C16 C17 C18 -3.3(4) . . . . ?
C15 C16 C17 C20 174.5(2) . . . . ?
C16 C17 C18 C19 3.1(4) . . . . ?
C20 C17 C18 C19 -174.8(2) . . . . ?
C17 C18 C19 N1 -0.4(4) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 C24 -179.6(2) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C23 C24 C25 N2 179.0(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
N2 C25 C26 C27 -178.9(2) . . . . ?
C25 C26 C27 C22 -0.2(4) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C21 C22 C27 C26 179.7(2) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
N2 C28 C29 C30 179.1(3) . . . . ?
C28 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C30 C31 C32 C33 0.0(6) . . . . ?
C29 C28 C33 C32 1.7(5) . . . . ?
N2 C28 C33 C32 -178.4(3) . . . . ?
C31 C32 C33 C28 -1.2(6) . . . . ?
C39 C34 C35 C36 -0.1(4) . . . . ?
N2 C34 C35 C36 179.0(3) . . . . ?
C34 C35 C36 C37 -1.7(5) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C34 -2.2(5) . . . . ?
C35 C34 C39 C38 2.0(5) . . . . ?
N2 C34 C39 C38 -177.1(3) . . . . ?
C18 C19 N1 C15 -2.1(4) . . . . ?
C18 C19 N1 Zn1 167.9(2) . . . . ?
C16 C15 N1 C19 1.8(4) . . . . ?
C16 C15 N1 Zn1 -168.38(19) . . . . ?
C39 C34 N2 C25 -147.3(3) . . . . ?
C35 C34 N2 C25 33.6(4) . . . . ?
C39 C34 N2 C28 30.5(4) . . . . ?
C35 C34 N2 C28 -148.6(3) . . . . ?
C26 C25 N2 C34 35.6(4) . . . . ?
C24 C25 N2 C34 -144.2(3) . . . . ?
C26 C25 N2 C28 -142.2(3) . . . . ?
C24 C25 N2 C28 38.0(4) . . . . ?
C33 C28 N2 C34 -125.9(3) . . . . ?
C29 C28 N2 C34 54.0(4) . . . . ?
C33 C28 N2 C25 51.9(4) . . . . ?
C29 C28 N2 C25 -128.2(3) . . . . ?
O2 C1 O1 Zn1 10.7(4) . . . 2_565 ?
C2 C1 O1 Zn1 -167.55(18) . . . 2_565 ?
O1 C1 O2 Zn1 -10.5(4) . . . . ?
C2 C1 O2 Zn1 167.70(15) . . . . ?
O4 C8 O3 Zn1 3.4(4) . . . . ?
C9 C8 O3 Zn1 -175.31(15) . . . . ?
O3 C8 O4 Zn1 -10.5(4) . . . 2_565 ?
C9 C8 O4 Zn1 168.19(15) . . . 2_565 ?
O5 C41 O6 C42 4.2(16) . . . . ?
C40 C41 O6 C42 -176.2(6) . . . . ?
C43 C42 O6 C41 -174.8(7) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053



