# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_str1503lt150kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2417552'
loop_
_audit_author_name
_audit_author_address
'Vladimir Nesterov'
;The University of North Texas
United States of America
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H32 N10 O12 Zn2'
_chemical_formula_sum            'C32 H32 N10 O12 Zn2'
_chemical_formula_weight         879.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H32 N6 Zn2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.7701(2)
_cell_length_b                   13.8333(2)
_cell_length_c                   25.5578(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.956(2)
_cell_angle_gamma                90
_cell_volume                     3435.56(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7312
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      74.8740
_cell_measurement_theta_min      5.5560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10941
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.391
_diffrn_reflns_theta_min         5.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     30.00  55.00   0.50    1.27    --  103.28 -61.00-120.00   50
  2  ω     42.00  96.00   0.50    1.27    --  103.28 -77.00 -60.00  108
  3  ω     35.00  60.00   0.50    1.27    --  103.28 -61.00-180.00   50
  4  ω     30.00  55.00   0.50    1.27    --  103.28 -61.00  30.00   50
  5  ω     32.00  58.00   0.50    1.27    --  103.28 -61.00  90.00   52
  6  ω     30.00  55.00   0.50    1.27    --  103.28 -61.00 120.00   50
  7  ω    -25.00   1.00   0.50    0.50    --   47.07 -19.00  60.00   52
  8  ω     38.00  64.00   0.50    0.50    --   47.07  53.00  -4.00   52
  9  ω     89.00 158.00   0.50    1.27    --  103.28  53.00  -4.00  138
 10  ω     12.00  38.00   0.50    0.50    --   47.07 -53.00-148.00   52
 11  ω     81.00 106.00   0.50    1.27    --  103.28 -94.00 -30.00   50
 12  ω    -66.00 -18.00   0.50    1.27    --  -91.75  53.00  -4.00   96
 13  ω    -81.00 -36.00   0.50    1.27    --  -91.75  61.00 -30.00   90
 14  ω    -60.00 -24.00   0.50    1.27    --  -91.75  45.00 -60.00   72
 15  ω    -41.00 -16.00   0.50    1.27    --  -91.75  30.00 -90.00   50
 16  ω    -53.00 -23.00   0.50    1.27    --  -91.75  45.00-150.00   60
 17  ω    -45.00 -19.00   0.50    1.27    --  -91.75  45.00-180.00   52
 18  ω    -44.00 -16.00   0.50    1.27    --  -91.75  30.00 -60.00   56
 19  ω    -45.00 -20.00   0.50    1.27    --  -91.75  30.00  90.00   50
 20  ω    -45.00 -20.00   0.50    1.27    --  -91.75  30.00 120.00   50
 21  ω    -86.00 -21.00   0.50    1.27    --  -91.75 125.00  30.00  130
 22  ω   -119.00 -33.00   0.50    0.50    --  -47.07 -53.00-148.00  172
 23  ω   -117.00 -91.00   0.50    0.50    --  -47.07-125.00 -30.00   52
 24  ω   -163.00 -96.00   0.50    1.27    --  -91.75 -94.00 -30.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1555988000
_diffrn_orient_matrix_UB_12      0.0168416000
_diffrn_orient_matrix_UB_13      0.0133982000
_diffrn_orient_matrix_UB_21      0.0000479000
_diffrn_orient_matrix_UB_22      -0.0696593000
_diffrn_orient_matrix_UB_23      0.0470066000
_diffrn_orient_matrix_UB_31      0.0305692000
_diffrn_orient_matrix_UB_32      -0.0852777000
_diffrn_orient_matrix_UB_33      -0.0357799000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2944
_reflns_number_total             3257
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+6.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.68733(3) 0.48525(2) 0.40058(2) 0.03005(12) Uani 1 1 d . . . . .
O1 O 0.66005(19) 0.40936(14) 0.47022(7) 0.0423(4) Uani 1 1 d . . . . .
O2 O 0.8642(2) 0.46825(14) 0.47972(9) 0.0514(5) Uani 1 1 d . . . . .
O3 O 0.7916(2) 0.38237(19) 0.54197(9) 0.0639(6) Uani 1 1 d . . . . .
O4 O 0.4826(2) 0.43486(14) 0.38398(8) 0.0493(5) Uani 1 1 d . . . . .
O5 O 0.5176(2) 0.52122(14) 0.31814(9) 0.0550(5) Uani 1 1 d . . . . .
O6 O 0.3135(2) 0.46474(14) 0.32396(10) 0.0542(5) Uani 1 1 d . . . . .
N1 N 0.79310(19) 0.37680(13) 0.36687(8) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.65435(19) 0.62415(13) 0.42477(7) 0.0289(4) Uani 1 1 d . . . . .
N3 N 0.85314(19) 0.56929(13) 0.36296(7) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.7749(2) 0.42092(15) 0.49880(8) 0.0348(4) Uani 1 1 d . . . . .
N5 N 0.4348(2) 0.47400(14) 0.34116(9) 0.0383(5) Uani 1 1 d . . . . .
C1 C 0.9147(2) 0.40096(16) 0.35019(9) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.9888(3) 0.33491(18) 0.32357(9) 0.0359(5) Uani 1 1 d . . . . .
H2 H 1.072950 0.353214 0.310778 0.043 Uiso 1 1 calc R U . . .
C3 C 0.9384(3) 0.24196(19) 0.31592(10) 0.0401(6) Uani 1 1 d . . . . .
H3 H 0.987830 0.195737 0.297841 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8158(3) 0.21673(18) 0.33469(10) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.780685 0.152875 0.330425 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7456(3) 0.28648(17) 0.35981(10) 0.0356(5) Uani 1 1 d . . . . .
H5 H 0.660647 0.269820 0.372509 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9682(2) 0.50026(16) 0.36490(9) 0.0303(5) Uani 1 1 d . . . . .
H6A H 1.017129 0.498950 0.400805 0.036 Uiso 1 1 calc R U . . .
H6B H 1.034195 0.520930 0.340216 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8809(2) 0.65402(17) 0.39729(9) 0.0298(5) Uani 1 1 d . . . . .
H7A H 0.922025 0.706046 0.377416 0.036 Uiso 1 1 calc R U . . .
H7B H 0.947965 0.636214 0.427467 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7506(2) 0.69068(15) 0.41739(8) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.7345(3) 0.78710(16) 0.43091(9) 0.0320(5) Uani 1 1 d . . . . .
H9 H 0.801748 0.833896 0.424284 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6182(3) 0.81336(17) 0.45426(9) 0.0339(5) Uani 1 1 d . . . . .
H10 H 0.605978 0.878418 0.464744 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5203(3) 0.74453(18) 0.46222(9) 0.0351(5) Uani 1 1 d . . . . .
H11 H 0.439882 0.761426 0.478110 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5414(2) 0.65070(18) 0.44664(9) 0.0335(5) Uani 1 1 d . . . . .
H12 H 0.473537 0.603330 0.451591 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8037(2) 0.59723(17) 0.30760(9) 0.0313(5) Uani 1 1 d . . . . .
H13A H 0.720365 0.637747 0.308290 0.038 Uiso 1 1 calc R U . . .
H13B H 0.776135 0.537738 0.287703 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9063(2) 0.65173(16) 0.27794(9) 0.0294(5) Uani 1 1 d . . . . .
C15 C 1.000000 0.6027(2) 0.250000 0.0284(6) Uani 1 2 d S T P . .
H15 H 0.999999 0.534058 0.249999 0.034 Uiso 1 2 calc R U P . .
C16 C 0.9071(3) 0.75220(17) 0.27729(9) 0.0332(5) Uani 1 1 d . . . . .
H16 H 0.843304 0.786828 0.295757 0.040 Uiso 1 1 calc R U . . .
C17 C 1.000000 0.8026(2) 0.250000 0.0361(7) Uani 1 2 d S T P . .
H17 H 1.000001 0.871290 0.250000 0.043 Uiso 1 2 calc R U P . .


_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
Zn1 O1 2.1069(18) . ?
Zn1 O4 2.119(2) . ?
Zn1 N1 2.0606(19) . ?
Zn1 N2 2.0541(19) . ?
Zn1 N3 2.2856(19) . ?
O1 N4 1.284(3) . ?
O2 N4 1.231(3) . ?
O3 N4 1.221(3) . ?
O4 N5 1.266(3) . ?
O5 N5 1.235(3) . ?
O6 N5 1.227(3) . ?
N1 C1 1.346(3) . ?
N1 C5 1.339(3) . ?
N2 C8 1.343(3) . ?
N2 C12 1.339(3) . ?
N3 C6 1.472(3) . ?
N3 C7 1.472(3) . ?
N3 C13 1.498(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.503(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.381(4) . ?
C7 C8 1.509(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.386(3) . ?
C10 C11 1.380(4) . ?
C11 C12 1.379(3) . ?
C13 C14 1.519(3) . ?
C14 C15 1.394(3) . ?
C14 C16 1.390(3) . ?
C16 C17 1.388(3) . ?

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 Zn1 O4 78.80(8) . . ?
O1 Zn1 N3 140.01(7) . . ?
O4 Zn1 N3 141.13(7) . . ?
N1 Zn1 O1 95.93(7) . . ?
N1 Zn1 O4 100.41(8) . . ?
N1 Zn1 N3 77.66(7) . . ?
N2 Zn1 O1 100.04(7) . . ?
N2 Zn1 O4 101.17(8) . . ?
N2 Zn1 N1 155.24(8) . . ?
N2 Zn1 N3 77.94(7) . . ?
N4 O1 Zn1 103.83(14) . . ?
N5 O4 Zn1 106.77(15) . . ?
C1 N1 Zn1 116.70(15) . . ?
C5 N1 Zn1 123.63(16) . . ?
C5 N1 C1 119.7(2) . . ?
C8 N2 Zn1 117.70(14) . . ?
C12 N2 Zn1 122.96(16) . . ?
C12 N2 C8 119.3(2) . . ?
C6 N3 Zn1 103.18(13) . . ?
C6 N3 C7 113.81(18) . . ?
C6 N3 C13 111.70(17) . . ?
C7 N3 Zn1 104.41(12) . . ?
C7 N3 C13 112.27(17) . . ?
C13 N3 Zn1 110.82(13) . . ?
O2 N4 O1 117.0(2) . . ?
O3 N4 O1 119.1(2) . . ?
O3 N4 O2 123.8(2) . . ?
O5 N5 O4 115.9(2) . . ?
O6 N5 O4 121.4(2) . . ?
O6 N5 O5 122.7(2) . . ?
N1 C1 C2 121.0(2) . . ?
N1 C1 C6 116.30(19) . . ?
C2 C1 C6 122.6(2) . . ?
C3 C2 C1 119.0(2) . . ?
C4 C3 C2 119.7(2) . . ?
C3 C4 C5 118.4(2) . . ?
N1 C5 C4 122.2(2) . . ?
N3 C6 C1 109.89(18) . . ?
N3 C7 C8 111.14(18) . . ?
N2 C8 C7 116.43(19) . . ?
N2 C8 C9 121.6(2) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 118.5(2) . . ?
C11 C10 C9 119.7(2) . . ?
C12 C11 C10 118.7(2) . . ?
N2 C12 C11 122.2(2) . . ?
N3 C13 C14 115.76(18) . . ?
C15 C14 C13 121.1(2) . . ?
C16 C14 C13 120.5(2) . . ?
C16 C14 C15 118.4(2) . . ?
C14 C15 C14 121.8(3) . 2_755 ?
C17 C16 C14 120.9(2) . . ?
C16 C17 C16 119.7(3) . 2_755 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.781
####################################################################### 
# 
# 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_str1482lt150kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2417553'
loop_
_audit_author_name
_audit_author_address
'Vladimir Nesterov'
;The University of North Texas
United States of America
;
_audit_update_record             
;
2025-01-16 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H37 F6 N7 O5 Zn2, 2(N O3)'
_chemical_formula_sum            'C38 H37 F6 N9 O11 Zn2'
_chemical_formula_weight         1040.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C45 H40 N6 O Zn2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1650(3)
_cell_length_b                   10.5732(4)
_cell_length_c                   20.3723(8)
_cell_angle_alpha                100.082(3)
_cell_angle_beta                 101.234(3)
_cell_angle_gamma                94.294(3)
_cell_volume                     2100.92(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23701
_cell_measurement_temperature    149.99(13)
_cell_measurement_theta_max      80.0090
_cell_measurement_theta_min      4.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.126a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.347
_diffrn_reflns_theta_min         4.274
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     96.00 148.00   0.50    0.50    --  113.25 125.00-150.00  104
  2  ω     -3.00  26.00   0.50    0.50    --  -47.16  19.00-150.00   58
  3  ω     -8.00  26.00   0.50    0.50    --  -47.16  66.00 -72.00   68
  4  ω    -54.00 -14.00   0.50    0.50    --  -47.16  66.00 -72.00   80
  5  ω    -28.00  14.00   0.50    0.50    --   47.16 -19.00-180.00   84
  6  ω    -23.00  16.00   0.50    0.50    --   47.16 -19.00-150.00   78
  7  ω    -17.00  66.00   0.50    0.50    --   47.16 -66.00 152.00  166
  8  ω     43.00  74.00   0.50    0.50    --  113.25 -77.00  30.00   62
  9  ω     45.00  90.00   0.50    0.50    --  113.25 -77.00  60.00   90
 10  ω     42.00  69.00   0.50    0.50    --  113.25 -66.00 152.00   54
 11  ω     42.00  93.00   0.50    0.50    --  113.25 -77.00 -90.00  102
 12  ω     41.00  66.00   0.50    0.50    --  113.25 -77.00-150.00   50
 13  ω     66.00  91.00   0.50    0.50    --  113.25 -77.00 -60.00   50
 14  ω     42.00  67.00   0.50    0.50    --  113.25 -94.00   0.00   50
 15  ω     47.00  72.00   0.50    0.50    --  113.25-133.00  68.31   50
 16  ω     46.00  76.00   0.50    0.50    --  113.25-125.00  90.00   60
 17  ω     81.00 112.00   0.50    0.50    --  113.25-125.00  90.00   62
 18  ω     87.00 118.00   0.50    0.50    --  113.25-133.00  68.31   62
 19  ω     47.00  74.00   0.50    0.50    --  113.25-125.00 150.00   54
 20  ω     87.00 112.00   0.50    0.50    --  113.25-125.00 150.00   50
 21  ω     86.00 111.00   0.50    0.50    --  113.25-125.00 120.00   50
 22  ω     45.00  71.00   0.50    0.50    --  113.25-125.00 120.00   52
 23  ω     47.00 112.00   0.50    0.50    --  113.25-125.00  30.00  130
 24  ω     84.00 112.00   0.50    0.50    --  113.25-125.00 -60.00   56
 25  ω     66.00 112.00   0.50    0.50    --  113.25-125.00 -90.00   92
 26  ω     49.00 112.00   0.50    0.50    --  113.25-125.00-150.00  126
 27  ω     63.00 104.00   0.50    0.50    --  113.25-125.00-180.00   82
 28  ω     43.00 110.00   0.50    0.50    --  113.25-125.00-120.00  134
 29  ω     42.00 105.00   0.50    0.50    --  113.25 -94.00 -90.00  126
 30  ω     45.00  71.00   0.50    0.50    --  113.25 -94.00 -30.00   52
 31  ω     71.00 105.00   0.50    0.50    --  113.25 -94.00   0.00   68
 32  ω     65.00 107.00   0.50    0.50    --  113.25 -94.00  60.00   84
 33  ω     43.00  76.00   0.50    0.50    --  113.25 -94.00 120.00   66
 34  ω    136.00 173.00   0.50    0.50    --  113.25  15.00  30.00   74
 35  ω    116.00 169.00   0.50    0.50    --  113.25  77.00 150.00  106
 36  ω     95.00 120.00   0.50    0.50    --  113.25  77.00 120.00   50
 37  ω     95.00 176.00   0.50    0.50    --  113.25  66.00 -72.00  162
 38  ω    127.00 168.00   0.50    0.50    --  113.25  61.00 -90.00   82
 39  ω    102.00 172.00   0.50    0.50    --  113.25  30.00 -90.00  140
 40  ω     98.00 170.00   0.50    0.50    --  113.25  61.00-150.00  144
 41  ω    100.00 152.00   0.50    0.50    --  113.25  45.00-180.00  104
 42  ω    100.00 150.00   0.50    0.50    --  113.25  15.00   0.00  100
 43  ω     28.00 118.00   0.50    0.50    --   47.16  66.00 -72.00  180
 44  ω    -87.00 -16.00   0.50    0.50    --  -47.16 125.00  30.00  142
 45  ω    -73.00 -35.00   0.50    0.50    --  -47.16 -66.00 152.00   76
 46  ω   -109.00 -76.00   0.50    0.50    --  -47.16 -66.00 152.00   66
 47  ω   -144.00-118.00   0.50    0.50    --  -91.75 -66.00 152.00   52
 48  ω    -98.00 -59.00   0.50    0.50    --  -47.16 -57.00  90.00   78
 49  ω    -45.00 -16.00   0.50    0.50    --  -91.75  30.00 -60.00   58
 50  ω    -58.00 -32.00   0.50    0.50    --  -91.75  66.00 -72.00   52
 51  ω    -78.00 -35.00   0.50    0.50    --  -91.75  61.00  90.00   86
 52  ω    -45.00 -20.00   0.50    0.50    --  -91.75  30.00 150.00   50
 53  ω   -124.00 -96.00   0.50    0.50    --  -91.75 -94.00-120.00   56
 54  ω   -153.00-127.00   0.50    0.50    --  -91.75 -94.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240219000
_diffrn_orient_matrix_UB_12      0.1357589000
_diffrn_orient_matrix_UB_13      0.0455754000
_diffrn_orient_matrix_UB_21      -0.1080822000
_diffrn_orient_matrix_UB_22      -0.0403114000
_diffrn_orient_matrix_UB_23      0.0382451000
_diffrn_orient_matrix_UB_31      0.1092197000
_diffrn_orient_matrix_UB_32      -0.0458700000
_diffrn_orient_matrix_UB_33      0.0514550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8298
_reflns_number_total             8958
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.126a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.7283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7D,H7E), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C17(H17A,H17B), C27(H27A,H27B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C22(H22), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35), C36(H36),
  C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.75666(2) 0.62984(2) 0.82645(2) 0.02172(7) Uani 1 1 d . . . . .
Zn2 Zn 0.42815(2) 0.72254(2) 0.79514(2) 0.02376(8) Uani 1 1 d . . . . .
F1 F 0.5012(2) 0.6434(2) 1.03341(9) 0.0849(7) Uani 1 1 d . . . . .
F2 F 0.69726(15) 0.74124(18) 1.04778(7) 0.0568(4) Uani 1 1 d . . . . .
F3 F 0.5263(2) 0.8408(2) 1.02535(8) 0.0713(6) Uani 1 1 d . . . . .
F4 F 0.7432(2) 1.02284(16) 0.96479(8) 0.0597(4) Uani 1 1 d . . . . .
F5 F 0.87235(14) 1.07841(13) 0.90055(8) 0.0468(3) Uani 1 1 d . . . . .
F6 F 0.66797(15) 1.12356(13) 0.88526(8) 0.0442(3) Uani 1 1 d . . . . .
O1 O 0.56857(13) 0.61062(13) 0.76554(6) 0.0245(3) Uani 1 1 d . . . . .
O2 O 0.66102(15) 0.62916(16) 0.91682(7) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.46265(16) 0.71174(17) 0.89769(7) 0.0384(4) Uani 1 1 d . . . . .
O4 O 0.79119(16) 0.82626(14) 0.85477(8) 0.0335(3) Uani 1 1 d . . . . .
O5 O 0.58028(16) 0.88357(16) 0.82383(10) 0.0465(4) Uani 1 1 d . . . . .
N1 N 0.93627(16) 0.59942(16) 0.89348(8) 0.0240(3) Uani 1 1 d . . . . .
N2 N 0.83625(16) 0.61940(16) 0.73586(8) 0.0244(3) Uani 1 1 d . . . . .
N3 N 0.76094(16) 0.42037(15) 0.79896(8) 0.0220(3) Uani 1 1 d . . . . .
N4 N 0.29317(17) 0.86592(16) 0.80382(9) 0.0265(3) Uani 1 1 d . . . . .
N5 N 0.28300(16) 0.55217(16) 0.76818(8) 0.0252(3) Uani 1 1 d . . . . .
N6 N 0.34365(16) 0.72543(15) 0.68678(8) 0.0241(3) Uani 1 1 d . . . . .
N7 N 0.2415(2) 0.0218(2) 0.48084(10) 0.0350(4) Uani 1 1 d . . . . .
H7A H 0.161(3) 0.054(3) 0.4668(13) 0.033(6) Uiso 1 1 d . . . . .
H7B H 0.220(4) -0.067(4) 0.4870(19) 0.077(11) Uiso 1 1 d . . . . .
H7C H 0.285(3) 0.010(3) 0.4437(15) 0.045(8) Uiso 1 1 d . . . . .
C1 C 0.53350(18) 0.52014(19) 0.70786(9) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.55496(19) 0.39068(19) 0.70927(10) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.5146(2) 0.29692(19) 0.65012(10) 0.0274(4) Uani 1 1 d . . . . .
H3 H 0.529486 0.209760 0.651719 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4528(2) 0.3278(2) 0.58846(10) 0.0282(4) Uani 1 1 d . . . . .
C5 C 0.4345(2) 0.4561(2) 0.58735(10) 0.0273(4) Uani 1 1 d . . . . .
H5 H 0.394042 0.478894 0.545551 0.033 Uiso 1 1 calc R U . . .
C6 C 0.47356(19) 0.55274(19) 0.64581(10) 0.0249(4) Uani 1 1 d . . . . .
C7 C 0.62088(19) 0.35453(19) 0.77511(10) 0.0255(4) Uani 1 1 d . . . . .
H7D H 0.567711 0.379817 0.810210 0.031 Uiso 1 1 calc R U . . .
H7E H 0.622779 0.259702 0.768252 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4004(2) 0.2229(2) 0.52597(10) 0.0334(4) Uani 1 1 d . . . . .
H8A H 0.476979 0.194264 0.505955 0.040 Uiso 1 1 calc R U . . .
H8B H 0.338854 0.258160 0.491457 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3252(3) 0.1072(2) 0.54349(11) 0.0393(5) Uani 1 1 d . . . . .
H9A H 0.391069 0.057007 0.567165 0.047 Uiso 1 1 calc R U . . .
H9B H 0.266225 0.138241 0.574855 0.047 Uiso 1 1 calc R U . . .
C10 C 0.4443(2) 0.68985(19) 0.64464(10) 0.0274(4) Uani 1 1 d . . . . .
H10A H 0.528750 0.749084 0.662609 0.033 Uiso 1 1 calc R U . . .
H10B H 0.408879 0.698962 0.597071 0.033 Uiso 1 1 calc R U . . .
C11 C 0.8421(2) 0.39545(19) 0.74579(10) 0.0263(4) Uani 1 1 d . . . . .
H11A H 0.807518 0.310459 0.715860 0.032 Uiso 1 1 calc R U . . .
H11B H 0.936966 0.391402 0.768021 0.032 Uiso 1 1 calc R U . . .
C12 C 0.83766(18) 0.49825(19) 0.70287(10) 0.0248(4) Uani 1 1 d . . . . .
C13 C 0.8423(2) 0.4701(2) 0.63401(10) 0.0314(4) Uani 1 1 d . . . . .
H13 H 0.840606 0.383327 0.611202 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8495(2) 0.5714(3) 0.59963(11) 0.0375(5) Uani 1 1 d . . . . .
H14 H 0.854303 0.555066 0.552847 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8496(2) 0.6966(2) 0.63386(11) 0.0363(5) Uani 1 1 d . . . . .
H15 H 0.855416 0.767362 0.611117 0.044 Uiso 1 1 calc R U . . .
C16 C 0.8412(2) 0.7169(2) 0.70176(11) 0.0303(4) Uani 1 1 d . . . . .
H16 H 0.838908 0.802558 0.725043 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8277(2) 0.38025(19) 0.86141(10) 0.0256(4) Uani 1 1 d . . . . .
H17A H 0.855740 0.292859 0.849857 0.031 Uiso 1 1 calc R U . . .
H17B H 0.763916 0.376636 0.892275 0.031 Uiso 1 1 calc R U . . .
C18 C 0.94953(19) 0.47513(19) 0.89667(9) 0.0232(4) Uani 1 1 d . . . . .
C19 C 1.0674(2) 0.4374(2) 0.93112(10) 0.0276(4) Uani 1 1 d . . . . .
H19 H 1.074685 0.348848 0.932615 0.033 Uiso 1 1 calc R U . . .
C20 C 1.1738(2) 0.5308(2) 0.96320(10) 0.0304(4) Uani 1 1 d . . . . .
H20 H 1.255442 0.507154 0.987009 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1602(2) 0.6587(2) 0.96025(10) 0.0315(4) Uani 1 1 d . . . . .
H21 H 1.232029 0.724474 0.981866 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0394(2) 0.6892(2) 0.92508(10) 0.0288(4) Uani 1 1 d . . . . .
H22 H 1.029540 0.777289 0.923360 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5667(2) 0.6846(2) 0.93345(10) 0.0280(4) Uani 1 1 d . . . . .
C24 C 0.5737(2) 0.7280(2) 1.01059(11) 0.0353(5) Uani 1 1 d . . . . .
C25 C 0.6997(2) 0.90024(19) 0.85358(11) 0.0298(4) Uani 1 1 d . . . . .
C26 C 0.7463(2) 1.0335(2) 0.90038(11) 0.0337(4) Uani 1 1 d . . . . .
C27 C 0.3136(2) 0.85978(19) 0.68704(10) 0.0296(4) Uani 1 1 d . . . . .
H27A H 0.255204 0.865360 0.642914 0.036 Uiso 1 1 calc R U . . .
H27B H 0.398500 0.917125 0.693245 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2429(2) 0.90256(18) 0.74462(10) 0.0269(4) Uani 1 1 d . . . . .
C29 C 0.1339(2) 0.97424(19) 0.73802(11) 0.0319(4) Uani 1 1 d . . . . .
H29 H 0.096669 0.995450 0.695325 0.038 Uiso 1 1 calc R U . . .
C30 C 0.0800(2) 1.0145(2) 0.79476(12) 0.0342(5) Uani 1 1 d . . . . .
H30 H 0.004949 1.063242 0.791363 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1369(2) 0.9828(2) 0.85632(12) 0.0345(5) Uani 1 1 d . . . . .
H31 H 0.103918 1.011948 0.896233 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2432(2) 0.9074(2) 0.85853(11) 0.0303(4) Uani 1 1 d . . . . .
H32 H 0.281711 0.884476 0.900605 0.036 Uiso 1 1 calc R U . . .
C33 C 0.21831(19) 0.63483(19) 0.66433(10) 0.0264(4) Uani 1 1 d . . . . .
H33A H 0.204811 0.600309 0.614796 0.032 Uiso 1 1 calc R U . . .
H33B H 0.140604 0.682303 0.671969 0.032 Uiso 1 1 calc R U . . .
C34 C 0.22198(19) 0.52340(19) 0.70196(10) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.1608(2) 0.4005(2) 0.67046(11) 0.0316(4) Uani 1 1 d . . . . .
H35 H 0.118875 0.382307 0.623381 0.038 Uiso 1 1 calc R U . . .
C36 C 0.1620(2) 0.3046(2) 0.70891(13) 0.0383(5) Uani 1 1 d . . . . .
H36 H 0.120081 0.219687 0.688690 0.046 Uiso 1 1 calc R U . . .
C37 C 0.2252(2) 0.3342(2) 0.77714(13) 0.0382(5) Uani 1 1 d . . . . .
H37 H 0.227167 0.270004 0.804548 0.046 Uiso 1 1 calc R U . . .
C38 C 0.2849(2) 0.4578(2) 0.80455(11) 0.0312(4) Uani 1 1 d . . . . .
H38 H 0.329419 0.477410 0.851258 0.037 Uiso 1 1 calc R U . . .
O6 O 0.1537(2) 0.77387(18) 0.50495(10) 0.0510(4) Uani 1 1 d . . . . .
O7 O -0.0637(2) 0.7272(2) 0.49174(10) 0.0694(7) Uani 1 1 d . . . . .
O8 O 0.03515(19) 0.90712(18) 0.55448(9) 0.0463(4) Uani 1 1 d . . . . .
N8 N 0.0409(2) 0.8016(2) 0.51687(10) 0.0420(5) Uani 1 1 d . . . . .
O9 O 0.3620(2) 1.01002(19) 0.36687(10) 0.0512(4) Uani 1 1 d . . . . .
O10 O 0.1525(2) 0.9281(2) 0.33525(10) 0.0578(5) Uani 1 1 d . . . . .
O11 O 0.2669(3) 0.9481(2) 0.25934(11) 0.0754(7) Uani 1 1 d . . . . .
N9 N 0.2596(2) 0.96247(19) 0.31972(10) 0.0425(5) 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
Zn1 O1 2.0411(13) . ?
Zn1 O2 2.2439(15) . ?
Zn1 O4 2.0400(15) . ?
Zn1 N1 2.1381(16) . ?
Zn1 N2 2.1440(16) . ?
Zn1 N3 2.1932(16) . ?
Zn2 O1 2.0346(13) . ?
Zn2 O3 2.0748(15) . ?
Zn2 O5 2.1299(17) . ?
Zn2 N4 2.1271(16) . ?
Zn2 N5 2.1595(17) . ?
Zn2 N6 2.2138(16) . ?
F1 C24 1.319(3) . ?
F2 C24 1.318(3) . ?
F3 C24 1.327(3) . ?
F4 C26 1.343(3) . ?
F5 C26 1.332(3) . ?
F6 C26 1.326(3) . ?
O1 C1 1.347(2) . ?
O2 C23 1.233(3) . ?
O3 C23 1.245(2) . ?
O4 C25 1.258(3) . ?
O5 C25 1.231(3) . ?
N1 C18 1.343(2) . ?
N1 C22 1.338(3) . ?
N2 C12 1.341(3) . ?
N2 C16 1.344(3) . ?
N3 C7 1.487(2) . ?
N3 C11 1.484(2) . ?
N3 C17 1.468(2) . ?
N4 C28 1.349(3) . ?
N4 C32 1.333(3) . ?
N5 C34 1.341(3) . ?
N5 C38 1.342(3) . ?
N6 C10 1.487(3) . ?
N6 C27 1.474(2) . ?
N6 C33 1.479(2) . ?
N7 H7A 0.92(3) . ?
N7 H7B 0.99(4) . ?
N7 H7C 0.95(3) . ?
N7 C9 1.492(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.404(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.504(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
C4 C5 1.386(3) . ?
C4 C8 1.513(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C10 1.505(3) . ?
C7 H7D 0.9900 . ?
C7 H7E 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.508(3) . ?
C12 C13 1.393(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.507(3) . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.544(3) . ?
C25 C26 1.540(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.513(3) . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(3) . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(3) . ?
C38 H38 0.9500 . ?
O6 N8 1.263(3) . ?
O7 N8 1.237(3) . ?
O8 N8 1.250(3) . ?
O9 N9 1.273(3) . ?
O10 N9 1.238(3) . ?
O11 N9 1.230(3) . ?

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 Zn1 O2 89.07(5) . . ?
O1 Zn1 N1 164.70(6) . . ?
O1 Zn1 N2 87.63(6) . . ?
O1 Zn1 N3 89.40(6) . . ?
O4 Zn1 O1 100.17(6) . . ?
O4 Zn1 O2 87.84(6) . . ?
O4 Zn1 N1 93.64(6) . . ?
O4 Zn1 N2 95.45(6) . . ?
O4 Zn1 N3 169.22(6) . . ?
N1 Zn1 O2 84.89(6) . . ?
N1 Zn1 N2 97.64(6) . . ?
N1 Zn1 N3 77.49(6) . . ?
N2 Zn1 O2 175.70(6) . . ?
N2 Zn1 N3 79.89(6) . . ?
N3 Zn1 O2 97.33(6) . . ?
O1 Zn2 O3 99.54(6) . . ?
O1 Zn2 O5 88.48(6) . . ?
O1 Zn2 N4 163.82(6) . . ?
O1 Zn2 N5 88.77(6) . . ?
O1 Zn2 N6 89.38(6) . . ?
O3 Zn2 O5 86.66(8) . . ?
O3 Zn2 N4 94.43(6) . . ?
O3 Zn2 N5 91.77(7) . . ?
O3 Zn2 N6 167.24(6) . . ?
O5 Zn2 N5 176.58(6) . . ?
O5 Zn2 N6 102.78(7) . . ?
N4 Zn2 O5 84.21(7) . . ?
N4 Zn2 N5 98.96(6) . . ?
N4 Zn2 N6 78.24(6) . . ?
N5 Zn2 N6 79.24(6) . . ?
Zn2 O1 Zn1 119.52(6) . . ?
C1 O1 Zn1 121.05(11) . . ?
C1 O1 Zn2 119.34(11) . . ?
C23 O2 Zn1 130.97(13) . . ?
C23 O3 Zn2 127.76(14) . . ?
C25 O4 Zn1 124.23(14) . . ?
C25 O5 Zn2 134.46(15) . . ?
C18 N1 Zn1 114.69(12) . . ?
C22 N1 Zn1 126.10(13) . . ?
C22 N1 C18 118.75(16) . . ?
C12 N2 Zn1 113.70(13) . . ?
C12 N2 C16 119.07(17) . . ?
C16 N2 Zn1 123.62(14) . . ?
C7 N3 Zn1 109.91(11) . . ?
C11 N3 Zn1 108.21(11) . . ?
C11 N3 C7 111.98(15) . . ?
C17 N3 Zn1 105.96(11) . . ?
C17 N3 C7 110.44(15) . . ?
C17 N3 C11 110.14(15) . . ?
C28 N4 Zn2 114.22(13) . . ?
C32 N4 Zn2 126.03(14) . . ?
C32 N4 C28 119.13(17) . . ?
C34 N5 Zn2 114.00(13) . . ?
C34 N5 C38 118.37(18) . . ?
C38 N5 Zn2 123.69(14) . . ?
C10 N6 Zn2 110.14(11) . . ?
C27 N6 Zn2 104.27(12) . . ?
C27 N6 C10 111.59(15) . . ?
C27 N6 C33 110.74(15) . . ?
C33 N6 Zn2 108.22(11) . . ?
C33 N6 C10 111.58(15) . . ?
H7A N7 H7B 108(3) . . ?
H7A N7 H7C 108(2) . . ?
H7B N7 H7C 103(3) . . ?
C9 N7 H7A 111.1(16) . . ?
C9 N7 H7B 113(2) . . ?
C9 N7 H7C 113.3(18) . . ?
O1 C1 C2 120.17(17) . . ?
O1 C1 C6 120.86(17) . . ?
C6 C1 C2 118.97(17) . . ?
C1 C2 C7 119.61(17) . . ?
C3 C2 C1 120.00(18) . . ?
C3 C2 C7 120.39(18) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.53(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C8 120.63(19) . . ?
C5 C4 C3 118.01(18) . . ?
C5 C4 C8 121.27(18) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.99(18) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C10 119.20(17) . . ?
C5 C6 C1 119.50(18) . . ?
C5 C6 C10 121.18(17) . . ?
N3 C7 C2 110.38(15) . . ?
N3 C7 H7D 109.6 . . ?
N3 C7 H7E 109.6 . . ?
C2 C7 H7D 109.6 . . ?
C2 C7 H7E 109.6 . . ?
H7D C7 H7E 108.1 . . ?
C4 C8 H8A 109.3 . . ?
C4 C8 H8B 109.3 . . ?
C4 C8 C9 111.41(18) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N7 C9 C8 111.18(18) . . ?
N7 C9 H9A 109.4 . . ?
N7 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N6 C10 C6 110.33(16) . . ?
N6 C10 H10A 109.6 . . ?
N6 C10 H10B 109.6 . . ?
C6 C10 H10A 109.6 . . ?
C6 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.39(15) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N2 C12 C11 115.88(16) . . ?
N2 C12 C13 122.04(19) . . ?
C13 C12 C11 121.99(18) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 122.1(2) . . ?
N2 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N3 C17 H17A 109.7 . . ?
N3 C17 H17B 109.7 . . ?
N3 C17 C18 109.67(15) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N1 C18 C17 115.58(16) . . ?
N1 C18 C19 121.92(18) . . ?
C19 C18 C17 122.50(18) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 118.93(19) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.24(19) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.62(19) . . ?
C22 C21 H21 120.7 . . ?
N1 C22 C21 122.53(19) . . ?
N1 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
O2 C23 O3 130.36(19) . . ?
O2 C23 C24 116.97(17) . . ?
O3 C23 C24 112.66(18) . . ?
F1 C24 F3 106.7(2) . . ?
F1 C24 C23 110.9(2) . . ?
F2 C24 F1 106.9(2) . . ?
F2 C24 F3 106.1(2) . . ?
F2 C24 C23 113.33(18) . . ?
F3 C24 C23 112.56(18) . . ?
O4 C25 C26 113.05(19) . . ?
O5 C25 O4 131.7(2) . . ?
O5 C25 C26 115.18(19) . . ?
F4 C26 C25 108.77(18) . . ?
F5 C26 F4 106.71(19) . . ?
F5 C26 C25 113.24(18) . . ?
F6 C26 F4 106.77(18) . . ?
F6 C26 F5 107.44(18) . . ?
F6 C26 C25 113.51(19) . . ?
N6 C27 H27A 109.8 . . ?
N6 C27 H27B 109.8 . . ?
N6 C27 C28 109.19(16) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
N4 C28 C27 115.22(17) . . ?
N4 C28 C29 121.56(19) . . ?
C29 C28 C27 123.21(18) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(2) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(2) . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 122.4(2) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N6 C33 H33A 109.1 . . ?
N6 C33 H33B 109.1 . . ?
N6 C33 C34 112.30(15) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N5 C34 C33 115.94(17) . . ?
N5 C34 C35 122.20(18) . . ?
C35 C34 C33 121.81(18) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(2) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 H37 120.6 . . ?
N5 C38 C37 122.8(2) . . ?
N5 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
O7 N8 O6 121.4(2) . . ?
O7 N8 O8 119.6(2) . . ?
O8 N8 O6 118.9(2) . . ?
O10 N9 O9 119.2(2) . . ?
O11 N9 O9 120.8(3) . . ?
O11 N9 O10 119.9(3) . . ?

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
Zn1 O1 C1 C2 50.8(2) . . . . ?
Zn1 O1 C1 C6 -130.08(16) . . . . ?
Zn1 O2 C23 O3 33.9(4) . . . . ?
Zn1 O2 C23 C24 -146.75(16) . . . . ?
Zn1 O4 C25 O5 -18.2(3) . . . . ?
Zn1 O4 C25 C26 159.04(14) . . . . ?
Zn1 N1 C18 C17 -8.9(2) . . . . ?
Zn1 N1 C18 C19 172.02(14) . . . . ?
Zn1 N1 C22 C21 -170.91(15) . . . . ?
Zn1 N2 C12 C11 -25.0(2) . . . . ?
Zn1 N2 C12 C13 158.47(15) . . . . ?
Zn1 N2 C16 C15 -158.09(16) . . . . ?
Zn1 N3 C7 C2 66.22(17) . . . . ?
Zn1 N3 C11 C12 -28.43(18) . . . . ?
Zn1 N3 C17 C18 -43.57(17) . . . . ?
Zn2 O1 C1 C2 -125.56(16) . . . . ?
Zn2 O1 C1 C6 53.6(2) . . . . ?
Zn2 O3 C23 O2 -19.2(4) . . . . ?
Zn2 O3 C23 C24 161.45(15) . . . . ?
Zn2 O5 C25 O4 33.0(4) . . . . ?
Zn2 O5 C25 C26 -144.18(18) . . . . ?
Zn2 N4 C28 C27 -13.3(2) . . . . ?
Zn2 N4 C28 C29 166.61(16) . . . . ?
Zn2 N4 C32 C31 -167.58(16) . . . . ?
Zn2 N5 C34 C33 -23.8(2) . . . . ?
Zn2 N5 C34 C35 158.85(16) . . . . ?
Zn2 N5 C38 C37 -157.40(17) . . . . ?
Zn2 N6 C10 C6 64.27(17) . . . . ?
Zn2 N6 C27 C28 -45.66(17) . . . . ?
Zn2 N6 C33 C34 -30.02(18) . . . . ?
O1 C1 C2 C3 177.90(18) . . . . ?
O1 C1 C2 C7 -1.7(3) . . . . ?
O1 C1 C6 C5 -177.98(17) . . . . ?
O1 C1 C6 C10 -2.0(3) . . . . ?
O2 C23 C24 F1 -97.9(3) . . . . ?
O2 C23 C24 F2 22.3(3) . . . . ?
O2 C23 C24 F3 142.7(2) . . . . ?
O3 C23 C24 F1 81.5(3) . . . . ?
O3 C23 C24 F2 -158.3(2) . . . . ?
O3 C23 C24 F3 -37.9(3) . . . . ?
O4 C25 C26 F4 -80.2(2) . . . . ?
O4 C25 C26 F5 38.3(3) . . . . ?
O4 C25 C26 F6 161.15(19) . . . . ?
O5 C25 C26 F4 97.6(2) . . . . ?
O5 C25 C26 F5 -144.0(2) . . . . ?
O5 C25 C26 F6 -21.1(3) . . . . ?
N1 C18 C19 C20 0.2(3) . . . . ?
N2 C12 C13 C14 1.8(3) . . . . ?
N3 C11 C12 N2 36.9(2) . . . . ?
N3 C11 C12 C13 -146.57(18) . . . . ?
N3 C17 C18 N1 36.5(2) . . . . ?
N3 C17 C18 C19 -144.35(18) . . . . ?
N4 C28 C29 C30 3.3(3) . . . . ?
N5 C34 C35 C36 0.5(3) . . . . ?
N6 C27 C28 N4 41.6(2) . . . . ?
N6 C27 C28 C29 -138.3(2) . . . . ?
N6 C33 C34 N5 37.3(2) . . . . ?
N6 C33 C34 C35 -145.40(19) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C1 C2 C7 N3 -63.2(2) . . . . ?
C1 C6 C10 N6 -63.6(2) . . . . ?
C2 C1 C6 C5 1.2(3) . . . . ?
C2 C1 C6 C10 177.10(17) . . . . ?
C2 C3 C4 C5 1.1(3) . . . . ?
C2 C3 C4 C8 -175.41(19) . . . . ?
C3 C2 C7 N3 117.2(2) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C3 C4 C8 C9 43.6(3) . . . . ?
C4 C5 C6 C1 0.0(3) . . . . ?
C4 C5 C6 C10 -175.82(19) . . . . ?
C4 C8 C9 N7 164.0(2) . . . . ?
C5 C4 C8 C9 -132.8(2) . . . . ?
C5 C6 C10 N6 112.3(2) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C6 C1 C2 C7 179.12(18) . . . . ?
C7 N3 C11 C12 92.85(19) . . . . ?
C7 N3 C17 C18 -162.55(16) . . . . ?
C7 C2 C3 C4 179.77(19) . . . . ?
C8 C4 C5 C6 175.29(19) . . . . ?
C10 N6 C27 C28 -164.52(16) . . . . ?
C10 N6 C33 C34 91.32(19) . . . . ?
C11 N3 C7 C2 -54.1(2) . . . . ?
C11 N3 C17 C18 73.24(19) . . . . ?
C11 C12 C13 C14 -174.52(19) . . . . ?
C12 N2 C16 C15 -0.9(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 N2 1.6(3) . . . . ?
C16 N2 C12 C11 175.70(17) . . . . ?
C16 N2 C12 C13 -0.9(3) . . . . ?
C17 N3 C7 C2 -177.22(16) . . . . ?
C17 N3 C11 C12 -143.84(16) . . . . ?
C17 C18 C19 C20 -178.84(18) . . . . ?
C18 N1 C22 C21 0.9(3) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 N1 -0.6(3) . . . . ?
C22 N1 C18 C17 178.42(17) . . . . ?
C22 N1 C18 C19 -0.7(3) . . . . ?
C27 N6 C10 C6 179.58(16) . . . . ?
C27 N6 C33 C34 -143.73(17) . . . . ?
C27 C28 C29 C30 -176.77(19) . . . . ?
C28 N4 C32 C31 2.8(3) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 -2.4(3) . . . . ?
C30 C31 C32 N4 0.8(3) . . . . ?
C32 N4 C28 C27 175.19(18) . . . . ?
C32 N4 C28 C29 -4.9(3) . . . . ?
C33 N6 C10 C6 -55.9(2) . . . . ?
C33 N6 C27 C28 70.5(2) . . . . ?
C33 C34 C35 C36 -176.66(19) . . . . ?
C34 N5 C38 C37 -1.1(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 N5 1.0(3) . . . . ?
C38 N5 C34 C33 177.68(17) . . . . ?
C38 N5 C34 C35 0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.500
_oxdiff_exptl_absorpt_empirical_full_min 0.767
