# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_kuths4-80s_dmf_1
_database_code_depnum_ccdc_archive 'CCDC 2127671'
loop_
_audit_author_name
_audit_author_address
'Masataka OHTANI'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 F4 N2 O6 Zn'
_chemical_formula_sum            'C14 H14 F4 N2 O6 Zn'
_chemical_formula_weight         447.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H56 F16 O24 Zn4 '
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5208(3)
_cell_length_b                   16.3781(5)
_cell_length_c                   12.7517(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.438(3)
_cell_angle_gamma                90
_cell_volume                     1723.35(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7608
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.6460
_cell_measurement_theta_min      2.0670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0622
0 -2 1 0.1661
0 1 0 0.1204
0 0 1 0.2170
0 0 -1 0.2170
1 -1 -1 0.0943
1 2 -2 0.1555
1 1 -2 0.1441
1 0 -2 0.1366
1 -1 -2 0.1380
1 -2 -2 0.1313
-1 2 2 0.1414
-1 2 1 0.1093
-1 0 2 0.1384
-2 1 2 0.0685
1 0 -1 0.0791
1 0 2 0.2620
1 2 2 0.2660
1 -1 2 0.2595
-1 1 -2 0.2542
0 -1 0 0.0843
-1 -2 1 0.0821

_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.141
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 1.0000 0.0666 -0.0615 -0.0044
-0.0000 -2.0000 1.0000 0.0126 -0.0277 0.0994
0.0000 1.0000 0.0000 -0.0138 -0.0119 -0.0393
-0.0000 0.0000 1.0000 -0.0149 -0.0514 0.0207
0.0000 -0.0000 -1.0000 0.0149 0.0514 -0.0207
1.0000 -1.0000 -1.0000 -0.0529 0.0734 0.0438
1.0000 2.0000 -2.0000 -0.0792 0.0892 -0.0949
1.0000 1.0000 -2.0000 -0.0655 0.1010 -0.0556
1.0000 0.0000 -2.0000 -0.0517 0.1129 -0.0163
1.0000 -1.0000 -2.0000 -0.0379 0.1248 0.0230
1.0000 -2.0000 -2.0000 -0.0242 0.1366 0.0624
-1.0000 2.0000 2.0000 0.0242 -0.1366 -0.0624
-1.0000 2.0000 1.0000 0.0391 -0.0852 -0.0831
-1.0000 -0.0000 2.0000 0.0517 -0.1129 0.0163
-2.0000 1.0000 2.0000 0.1195 -0.1348 -0.0482
1.0000 0.0000 -1.0000 -0.0666 0.0615 0.0044
1.0000 0.0000 2.0000 -0.1114 -0.0928 0.0666
1.0000 2.0000 2.0000 -0.1389 -0.1165 -0.0120
1.0000 -1.0000 2.0000 -0.0976 -0.0809 0.1060
-1.0000 1.0000 -2.0000 0.0976 0.0809 -0.1060
-0.0000 -1.0000 -0.0000 0.0138 0.0119 0.0393
-1.0000 -2.0000 1.0000 0.0941 -0.0378 0.0742

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10354
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  95.00   0.50    2.26    --   12.40  33.00 -58.00  154
  2  ω    -64.00  43.00   0.50    2.26    --   12.40 -33.00 142.00  214
  3  ω     62.00  88.00   0.50    2.26    --   12.40 178.00  60.00   52
  4  ω    -23.00  32.00   0.50    2.26    --  -13.03 -99.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0815486000
_diffrn_orient_matrix_UB_12      -0.0137571000
_diffrn_orient_matrix_UB_13      -0.0149238000
_diffrn_orient_matrix_UB_21      0.0100663000
_diffrn_orient_matrix_UB_22      -0.0118661000
_diffrn_orient_matrix_UB_23      -0.0514243000
_diffrn_orient_matrix_UB_31      0.0251739000
_diffrn_orient_matrix_UB_32      -0.0393178000
_diffrn_orient_matrix_UB_33      0.0207292000
_diffrn_oxdiff_digest_frames     
;
01a6546908cc423f5d4da9c4631c9fc4ba00530abfd
;
_diffrn_oxdiff_digest_hkl        
;
013f385fcfcb45a1823cd22bd96338b1df8f4e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3159
_reflns_number_total             3511
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+0.9552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0738
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00L(H00L)
2.b Idealised Me refined as rotating group:
 C00O(H00A,H00B,H00C), C00P(H00D,H00E,H00F), C00Q(H00G,H00I,H00J)
;
_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
Zn01 Zn 0.36103(3) 0.21760(2) 0.30738(2) 0.01572(8) Uani 1 1 d . . . . .
F002 F 0.45716(16) 0.46121(7) 0.81694(9) 0.0253(3) Uani 1 1 d . . . . .
F003 F 0.09785(15) 0.57640(7) 0.51438(10) 0.0251(3) Uani 1 1 d . . . . .
F004 F 0.18423(16) 0.46632(7) 0.38488(9) 0.0263(3) Uani 1 1 d . . . . .
F005 F 0.23121(17) 0.57249(7) 0.73221(10) 0.0284(3) Uani 1 1 d . . . . .
O006 O 0.52923(18) 0.14191(8) 0.39233(11) 0.0206(3) Uani 1 1 d . . . . .
O007 O 0.30161(18) 0.29784(8) 0.40261(11) 0.0193(3) Uani 1 1 d . . . . .
O008 O 0.54341(19) 0.26735(8) 0.66574(11) 0.0210(3) Uani 1 1 d . . . . .
O009 O 0.69548(18) 0.36662(8) 0.75854(11) 0.0216(3) Uani 1 1 d . . . . .
O00A O 0.45096(18) 0.25639(9) 0.18963(11) 0.0217(3) Uani 1 1 d . . . . .
O00B O 0.55830(17) 0.34137(8) 0.44763(11) 0.0205(3) Uani 1 1 d . . . . .
N00C N 0.6544(2) 0.07888(10) 0.54817(13) 0.0194(4) Uani 1 1 d . . . . .
N00D N 0.4619(2) 0.27014(9) 0.01626(13) 0.0190(4) Uani 1 1 d . . . . .
C00E C 0.3688(2) 0.40336(11) 0.53220(15) 0.0147(4) Uani 1 1 d . . . . .
C00F C 0.4179(2) 0.34270(11) 0.45572(14) 0.0146(4) Uani 1 1 d . . . . .
C00G C 0.4428(2) 0.40298(11) 0.64347(15) 0.0147(4) Uani 1 1 d . . . . .
C00H C 0.5569(3) 0.13455(11) 0.49293(16) 0.0186(4) Uani 1 1 d . . . . .
H00H H 0.504793 0.171056 0.531310 0.022 Uiso 1 1 calc R . . . .
C00I C 0.3949(3) 0.46092(11) 0.70855(15) 0.0169(4) Uani 1 1 d . . . . .
C00J C 0.5688(3) 0.33937(12) 0.69216(15) 0.0163(4) Uani 1 1 d . . . . .
C00K C 0.2777(3) 0.51817(11) 0.66648(16) 0.0181(4) Uani 1 1 d . . . . .
C00L C 0.3912(3) 0.24414(12) 0.09014(15) 0.0184(4) Uani 1 1 d . . . . .
H00L H 0.291805 0.215161 0.068044 0.022 Uiso 1 1 calc R . . . .
C00M C 0.2091(2) 0.51963(11) 0.55712(16) 0.0175(4) Uani 1 1 d . . . . .
C00N C 0.2544(3) 0.46203(11) 0.49128(15) 0.0169(4) Uani 1 1 d . . . . .
C00O C 0.3925(3) 0.25480(13) -0.09936(16) 0.0235(5) Uani 1 1 d . . . . .
H00A H 0.469668 0.223376 -0.128732 0.035 Uiso 1 1 calc GR . . . .
H00B H 0.369920 0.306968 -0.137822 0.035 Uiso 1 1 calc GR . . . .
H00C H 0.291539 0.223820 -0.108781 0.035 Uiso 1 1 calc GR . . . .
C00P C 0.6864(3) 0.07297(13) 0.66598(17) 0.0304(5) Uani 1 1 d . . . . .
H00D H 0.801077 0.084456 0.698535 0.046 Uiso 1 1 calc GR . . . .
H00E H 0.660341 0.017771 0.686058 0.046 Uiso 1 1 calc GR . . . .
H00F H 0.619194 0.112710 0.692328 0.046 Uiso 1 1 calc GR . . . .
C00Q C 0.7396(3) 0.02192(13) 0.49444(18) 0.0283(5) Uani 1 1 d . . . . .
H00G H 0.684482 0.019048 0.417283 0.042 Uiso 1 1 calc GR . . . .
H00I H 0.740429 -0.032318 0.527038 0.042 Uiso 1 1 calc GR . . . .
H00J H 0.851278 0.040637 0.502790 0.042 Uiso 1 1 calc GR . . . .
C00R C 0.6148(3) 0.31420(16) 0.0475(2) 0.0283(5) Uani 1 1 d . . . . .
H00K H 0.640(4) 0.338(2) -0.018(3) 0.075(11) Uiso 1 1 d . . . . .
H00M H 0.690(5) 0.279(2) 0.072(3) 0.058(11) Uiso 1 1 d . . . . .
H00N H 0.605(4) 0.359(2) 0.092(3) 0.075(11) Uiso 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
Zn01 O006 1.9974(14) . ?
Zn01 O007 1.9402(13) . ?
Zn01 O009 1.9602(14) 4_565 ?
Zn01 O00A 1.9543(14) . ?
F002 C00I 1.351(2) . ?
F003 C00M 1.342(2) . ?
F004 C00N 1.341(2) . ?
F005 C00K 1.348(2) . ?
O006 C00H 1.251(2) . ?
O007 C00F 1.283(2) . ?
O008 C00J 1.231(2) . ?
O009 C00J 1.275(2) . ?
O00A C00L 1.260(2) . ?
O00B C00F 1.226(2) . ?
N00C C00H 1.314(3) . ?
N00C C00P 1.462(3) . ?
N00C C00Q 1.454(3) . ?
N00D C00L 1.310(3) . ?
N00D C00O 1.467(3) . ?
N00D C00R 1.456(3) . ?
C00E C00F 1.522(2) . ?
C00E C00G 1.402(3) . ?
C00E C00N 1.376(3) . ?
C00G C00I 1.388(3) . ?
C00G C00J 1.513(3) . ?
C00I C00K 1.378(3) . ?
C00K C00M 1.371(3) . ?
C00M C00N 1.381(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
O007 Zn01 O006 110.17(6) . . ?
O007 Zn01 O009 113.34(6) . 4_565 ?
O007 Zn01 O00A 118.30(6) . . ?
O009 Zn01 O006 95.61(6) 4_565 . ?
O00A Zn01 O006 104.63(6) . . ?
O00A Zn01 O009 111.93(6) . 4_565 ?
C00H O006 Zn01 122.83(13) . . ?
C00F O007 Zn01 115.50(12) . . ?
C00J O009 Zn01 112.82(12) . 4_666 ?
C00L O00A Zn01 125.76(14) . . ?
C00H N00C C00P 121.86(17) . . ?
C00H N00C C00Q 121.05(17) . . ?
C00Q N00C C00P 117.05(17) . . ?
C00L N00D C00O 121.66(18) . . ?
C00L N00D C00R 120.35(18) . . ?
C00R N00D C00O 117.98(17) . . ?
C00G C00E C00F 121.31(17) . . ?
C00N C00E C00F 119.66(16) . . ?
C00N C00E C00G 118.97(17) . . ?
O007 C00F C00E 114.37(17) . . ?
O00B C00F O007 125.93(17) . . ?
O00B C00F C00E 119.69(17) . . ?
C00E C00G C00J 120.82(16) . . ?
C00I C00G C00E 118.50(17) . . ?
C00I C00G C00J 120.66(17) . . ?
O006 C00H N00C 123.30(18) . . ?
F002 C00I C00G 121.00(17) . . ?
F002 C00I C00K 117.23(16) . . ?
C00K C00I C00G 121.72(18) . . ?
O008 C00J O009 125.38(18) . . ?
O008 C00J C00G 119.29(18) . . ?
O009 C00J C00G 115.33(16) . . ?
F005 C00K C00I 120.27(17) . . ?
F005 C00K C00M 120.28(18) . . ?
C00M C00K C00I 119.45(17) . . ?
O00A C00L N00D 121.98(19) . . ?
F003 C00M C00K 120.24(17) . . ?
F003 C00M C00N 120.18(17) . . ?
C00K C00M C00N 119.58(18) . . ?
F004 C00N C00E 121.02(17) . . ?
F004 C00N C00M 117.23(17) . . ?
C00E C00N C00M 121.73(18) . . ?


_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 1.214
_oxdiff_exptl_absorpt_empirical_full_min 0.742
####################################################################### 
# 
# 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_kuths4-129c_2
_database_code_depnum_ccdc_archive 'CCDC 2127673'
loop_
_audit_author_name
_audit_author_address
'Masataka OHTANI'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 F4 N2 O8 Zn'
_chemical_formula_sum            'C16 H14 F4 N0.50 O8 Zn'
_chemical_formula_weight         482.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H12 F4 O8 Zn1'
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'
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'
N N 0.0061 0.0033 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.2395(3)
_cell_length_b                   10.1581(5)
_cell_length_c                   16.8889(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.568(5)
_cell_angle_gamma                90
_cell_volume                     894.64(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.9840
_cell_measurement_theta_min      2.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             487
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0302
-2 0 1 0.0830
-2 -2 1 0.0742
0 0 -1 0.0113
0 0 1 0.0032
0 -1 0 0.0264
2 2 -1 0.0904
1 -1 -1 0.0868

_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.014
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 1.0004 -0.0001 -0.0040 0.0021 -0.0697
-2.0010 0.0005 1.0007 -0.1235 0.2411 0.0145
-2.0016 -2.0004 1.0009 -0.1156 0.2369 0.1539
0.0002 -0.0005 -0.9984 -0.0363 -0.0214 0.0014
-0.0002 0.0005 0.9984 0.0363 0.0214 -0.0014
-0.0003 -1.0004 0.0001 0.0040 -0.0021 0.0697
2.0016 2.0004 -1.0009 0.1156 -0.2369 -0.1539
1.0003 -1.0009 -0.9994 0.0476 -0.1333 0.0631

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  35.00   0.50   52.74    --  -13.34  -5.00  58.00  266
  2  ω     38.00  68.00   0.50   52.74    --  -13.34  -5.00  58.00   60
  3  ω    -19.00   7.00   0.50   52.74    --   12.72 -99.00-120.00   52
  4  ω     29.00  55.00   0.50   52.74    --   12.72 -99.00-120.00   52
  5  ω    -23.00  31.00   0.50   52.74    --  -13.34 -99.00-180.00  108
  6  ω     47.00  84.00   0.50   52.74    --   12.72 178.00-150.00   74
  7  ω    -91.00 -65.00   0.50   52.74    --  -13.34 178.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0799204000
_diffrn_orient_matrix_UB_12      -0.0039796000
_diffrn_orient_matrix_UB_13      0.0363694000
_diffrn_orient_matrix_UB_21      -0.1097774000
_diffrn_orient_matrix_UB_22      0.0021401000
_diffrn_orient_matrix_UB_23      0.0214054000
_diffrn_orient_matrix_UB_31      -0.0079394000
_diffrn_orient_matrix_UB_32      -0.0696490000
_diffrn_orient_matrix_UB_33      -0.0013424000
_diffrn_oxdiff_digest_frames     
;
010819a8df30c456fa1f847062b5666110006644d7e
;
_diffrn_oxdiff_digest_hkl        
;
0136a844373cfa2feb0bd80289acd1fa4abc95
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1527
_reflns_number_total             1832
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.047
_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)+(0.0412P)²+1.0166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0899
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Zn01 Zn 0.500000 1.000000 0.500000 0.01646(15) Uani 1 2 d S T P . .
F002 F 0.7728(3) 0.63069(15) 0.37248(10) 0.0227(4) Uani 1 1 d . . . . .
F003 F 1.1007(3) 0.43872(16) 0.35022(10) 0.0231(4) Uani 1 1 d . . . . .
O004 O 0.2333(4) 0.94700(19) 0.40035(12) 0.0211(4) Uani 1 1 d . . . . .
O005 O 0.2544(4) 0.9247(2) 0.58004(13) 0.0210(5) Uani 1 1 d . . . . .
O006 O 0.6986(4) 0.82471(17) 0.49797(12) 0.0192(4) Uani 1 1 d . . . . .
O007 O 0.4509(4) 0.68650(18) 0.56090(13) 0.0231(5) Uani 1 1 d . . . . .
N008 N 0.1358(4) 0.8128(2) 0.29295(14) 0.0190(5) Uani 1 1 d . . . . .
C009 C 0.8254(5) 0.6037(2) 0.51206(17) 0.0166(6) Uani 1 1 d . . . . .
C00A C 0.2752(5) 0.8495(3) 0.35816(17) 0.0194(6) Uani 1 1 d . . . . .
C00B C 0.8877(5) 0.5687(3) 0.43746(17) 0.0179(6) Uani 1 1 d . . . . .
C00C C 1.0581(5) 0.4689(3) 0.42527(17) 0.0180(6) Uani 1 1 d . . . . .
C00D C 0.6391(5) 0.7142(2) 0.52530(17) 0.0169(6) Uani 1 1 d . . . . .
C00E C -0.0914(6) 0.8840(3) 0.2611(2) 0.0239(6) Uani 1 1 d . . . . .
C00F C 0.2022(6) 0.6961(3) 0.2489(2) 0.0232(6) Uani 1 1 d . . . . .
H00G H 0.240(6) 0.720(3) 0.1967(19) 0.017(7) Uiso 1 1 d . . . . .
H00C H 0.400(6) 0.800(3) 0.3693(17) 0.010(7) Uiso 1 1 d . . . . .
H00D H -0.070(6) 0.911(3) 0.204(2) 0.023(8) Uiso 1 1 d . . . . .
H00E H -0.125(7) 0.962(4) 0.295(2) 0.030(9) Uiso 1 1 d . . . . .
H00H H 0.058(7) 0.638(3) 0.2496(19) 0.025(8) Uiso 1 1 d . . . . .
H00I H 0.356(8) 0.655(4) 0.279(2) 0.040(10) Uiso 1 1 d . . . . .
H00F H -0.231(8) 0.828(4) 0.254(2) 0.034(9) Uiso 1 1 d . . . . .
H00A H 0.287(9) 0.835(5) 0.578(3) 0.062(13) Uiso 1 1 d . . . . .
H00B H 0.126(8) 0.942(4) 0.575(2) 0.037(12) Uiso 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
Zn01 O004 2.149(2) . ?
Zn01 O004 2.149(2) 3_676 ?
Zn01 O005 2.099(2) . ?
Zn01 O005 2.099(2) 3_676 ?
Zn01 O006 2.0644(17) 3_676 ?
Zn01 O006 2.0644(17) . ?
F002 C00B 1.355(3) . ?
F003 C00C 1.344(3) . ?
O004 C00A 1.252(3) . ?
O006 C00D 1.265(3) . ?
O007 C00D 1.236(3) . ?
N008 C00A 1.315(4) . ?
N008 C00E 1.451(4) . ?
N008 C00F 1.460(4) . ?
C009 C00B 1.378(4) . ?
C009 C00C 1.383(4) 3_766 ?
C009 C00D 1.518(4) . ?
C00B C00C 1.380(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Zn01 O004 180.0 3_676 . ?
O005 Zn01 O004 88.83(8) 3_676 . ?
O005 Zn01 O004 88.83(8) . 3_676 ?
O005 Zn01 O004 91.17(8) . . ?
O005 Zn01 O004 91.17(8) 3_676 3_676 ?
O005 Zn01 O005 180.00(9) . 3_676 ?
O006 Zn01 O004 86.48(8) 3_676 . ?
O006 Zn01 O004 86.48(8) . 3_676 ?
O006 Zn01 O004 93.52(8) . . ?
O006 Zn01 O004 93.52(8) 3_676 3_676 ?
O006 Zn01 O005 92.18(8) 3_676 3_676 ?
O006 Zn01 O005 87.82(8) . 3_676 ?
O006 Zn01 O005 92.18(8) . . ?
O006 Zn01 O005 87.82(8) 3_676 . ?
O006 Zn01 O006 180.0 . 3_676 ?
C00A O004 Zn01 120.50(18) . . ?
C00D O006 Zn01 128.12(17) . . ?
C00A N008 C00E 122.5(2) . . ?
C00A N008 C00F 121.1(2) . . ?
C00E N008 C00F 116.3(2) . . ?
C00B C009 C00C 115.8(2) . 3_766 ?
C00B C009 C00D 122.6(2) . . ?
C00C C009 C00D 121.6(2) 3_766 . ?
O004 C00A N008 126.0(3) . . ?
F002 C00B C009 119.6(2) . . ?
F002 C00B C00C 117.6(2) . . ?
C009 C00B C00C 122.7(3) . . ?
F003 C00C C009 119.9(2) . 3_766 ?
F003 C00C C00B 118.5(2) . . ?
C00B C00C C009 121.5(3) . 3_766 ?
O006 C00D C009 114.7(2) . . ?
O007 C00D O006 128.0(2) . . ?
O007 C00D C009 117.3(2) . . ?


_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 1.152
_oxdiff_exptl_absorpt_empirical_full_min 0.863
####################################################################### 
# 
# 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_kuths4-129b_3
_database_code_depnum_ccdc_archive 'CCDC 2127674'
loop_
_audit_author_name
_audit_author_address
'Masataka OHTANI'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2021-12-10 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-01
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H2.88 F5.12 O8 Zn2'
_chemical_formula_sum            'C16 H2.88 F5.12 O8 Zn2'
_chemical_formula_weight         551.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C60 F48 O20 Zn8 H1 '
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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8857(7)
_cell_length_b                   4.77750(10)
_cell_length_c                   25.5982(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.241(4)
_cell_angle_gamma                90
_cell_volume                     1671.10(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6355
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.0820
_cell_measurement_theta_min      2.0210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.975
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 0 0.3688
1 2 1 0.2007
1 0 -2 0.0110
1 0 0 0.0137
-1 0 0 0.0003
-1 0 2 0.0472

_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.014
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -2.0000 -0.0000 0.1596 -0.2112 0.1447
1.0000 2.0000 1.0000 -0.1566 0.2293 -0.1233
1.0000 -0.0000 -2.0000 0.0327 -0.0068 -0.0609
1.0000 0.0000 0.0000 0.0386 0.0294 -0.0182
-1.0000 -0.0000 -0.0000 -0.0386 -0.0294 0.0182
-1.0000 0.0000 2.0000 -0.0327 0.0068 0.0609

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10283
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   6.00   0.50   82.86    --   12.40 -89.00  79.00   50
  2  ω    -40.00  15.00   0.50   82.86    --  -13.03 -89.00  79.00  110
  3  ω    -15.00  60.00   0.50   82.86    --  -13.03  57.00-120.00  150
  4  ω    -53.00   0.00   0.50   82.86    --  -13.03  89.00-164.00  106
  5  ω     55.00  95.00   0.50   82.86    --   12.40 178.00 120.00   80
  6  ω    -93.00 -58.00   0.50   82.86    --  -13.03-178.00-120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386140000
_diffrn_orient_matrix_UB_12      -0.0990998000
_diffrn_orient_matrix_UB_13      0.0029727000
_diffrn_orient_matrix_UB_21      0.0294305000
_diffrn_orient_matrix_UB_22      0.0908606000
_diffrn_orient_matrix_UB_23      0.0181155000
_diffrn_orient_matrix_UB_31      -0.0182254000
_diffrn_orient_matrix_UB_32      -0.0632169000
_diffrn_orient_matrix_UB_33      0.0213555000
_diffrn_oxdiff_digest_frames     
;
011fe740f7eb75914938ad6a4490fbcf8b00566bfcf
;
_diffrn_oxdiff_digest_hkl        
;
011b8b1639caae29b9a47e86dad3372d8ab6da
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2922
_reflns_number_total             3382
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.101
_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)+(0.0637P)²+5.3940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(H00N)=Sof(H00S)=Sof(H00U)=Sof(H00V)=1-FVAR(1)
 Sof(F00M)=Sof(F00Q)=Sof(F00W)=Sof(F00X)=FVAR(1)
 Sof(H00K)=Sof(H00O)=Sof(H00P)=Sof(H00R)=1-FVAR(2)
 Sof(F00I)=Sof(F00J)=Sof(F00T)=Sof(F00Y)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00U(H00U), C00V(H00V)
;
_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
Zn01 Zn 0.43640(4) 0.69558(10) 0.31951(2) 0.01771(16) Uani 1 1 d . . . . .
Zn02 Zn 0.57419(4) 0.37546(10) 0.43975(2) 0.01823(16) Uani 1 1 d . . . . .
O003 O 0.3942(2) 0.2288(6) 0.54616(11) 0.0218(7) Uani 1 1 d . . . . .
O004 O 0.3448(2) -0.1630(6) 0.50400(11) 0.0238(7) Uani 1 1 d . . . . .
O005 O 0.5717(2) 0.6359(7) 0.31440(11) 0.0227(7) Uani 1 1 d . . . . .
O006 O 0.5834(2) 0.5945(6) 0.19705(11) 0.0204(6) Uani 1 1 d . . . . .
O007 O 0.6532(2) 0.9800(6) 0.23361(11) 0.0222(7) Uani 1 1 d . . . . .
O008 O 0.4373(2) 0.3154(7) 0.44097(11) 0.0240(7) Uani 1 1 d . . . . .
O009 O 0.3774(3) 0.6450(7) 0.38200(12) 0.0293(8) Uani 1 1 d . . . . .
O00A O 0.6257(3) 0.3105(7) 0.37535(12) 0.0272(7) Uani 1 1 d . . . . .
C00B C 0.6475(3) 0.7184(9) 0.23012(15) 0.0184(9) Uani 1 1 d . . . . .
C00C C 0.3405(3) 0.0975(9) 0.50936(15) 0.0185(9) Uani 1 1 d . . . . .
C00D C 0.3685(3) 0.4578(9) 0.41585(15) 0.0210(9) Uani 1 1 d . . . . .
C00E C 0.7289(3) 0.5530(9) 0.26304(16) 0.0191(9) Uani 1 1 d . . . . .
C00F C 0.6332(3) 0.4590(9) 0.33599(15) 0.0209(9) Uani 1 1 d . . . . .
C00G C 0.2698(3) 0.4079(9) 0.42879(16) 0.0201(9) Uani 1 1 d . . . . .
C00H C 0.7222(3) 0.4232(9) 0.31154(15) 0.0208(9) Uani 1 1 d . . . . .
F00I F 0.7993(4) 0.1223(11) 0.38103(18) 0.0435(15) Uani 0.642(7) 1 d . . P A 1
F00J F 0.8171(4) 0.6388(12) 0.1948(2) 0.0477(16) Uani 0.642(7) 1 d . . P A 1
C00K C 0.7999(4) 0.2556(10) 0.33579(17) 0.0268(10) Uani 1 1 d . . . . .
H00K H 0.797120 0.169305 0.368927 0.032 Uiso 0.358(7) 1 calc R . P A 2
C00L C 0.2580(3) 0.2396(9) 0.47220(16) 0.0207(9) Uani 1 1 d . . . . .
F00M F 0.1551(4) 0.0405(13) 0.5247(2) 0.0502(17) Uani 0.637(7) 1 d . . P B 1
C00N C 0.1863(4) 0.5302(11) 0.39897(18) 0.0314(11) Uani 1 1 d . . . . .
H00N H 0.192954 0.646887 0.369775 0.038 Uiso 0.363(7) 1 calc R . P B 2
C00O C 0.8119(4) 0.5137(11) 0.24113(18) 0.0293(11) Uani 1 1 d . . . . .
H00O H 0.816952 0.605349 0.208794 0.035 Uiso 0.358(7) 1 calc R . P A 2
C00P C 0.8804(4) 0.2143(12) 0.3121(2) 0.0337(12) Uani 1 1 d . . . . .
H00P H 0.931678 0.094579 0.328449 0.040 Uiso 0.358(7) 1 calc R . P A 2
F00Q F 0.1930(4) 0.6891(13) 0.3566(2) 0.0564(18) Uani 0.637(7) 1 d . . P B 1
C00R C 0.8874(4) 0.3453(12) 0.2649(2) 0.0363(12) Uani 1 1 d . . . . .
H00R H 0.943557 0.319440 0.248997 0.044 Uiso 0.358(7) 1 calc R . P A 2
C00S C 0.1655(4) 0.1949(11) 0.4830(2) 0.0310(11) Uani 1 1 d . . . . .
H00S H 0.157854 0.079291 0.512201 0.037 Uiso 0.363(7) 1 calc R . P B 2
F00T F 0.9529(4) 0.0506(13) 0.3347(2) 0.0518(17) Uani 0.642(7) 1 d . . P A 1
C00U C 0.0950(4) 0.4856(13) 0.4109(2) 0.0403(13) Uani 1 1 d . . . . .
H00U H 0.039400 0.573275 0.390376 0.048 Uiso 0.363(7) 1 calc R . P B 2
C00V C 0.0842(4) 0.3129(13) 0.4527(2) 0.0403(13) Uani 1 1 d . . . . .
H00V H 0.020974 0.276182 0.460488 0.048 Uiso 0.363(7) 1 calc R . P B 2
F00W F 0.0189(4) 0.6052(14) 0.3818(3) 0.070(2) Uani 0.637(7) 1 d . . P B 1
F00X F -0.0026(4) 0.2680(15) 0.4642(3) 0.064(2) Uani 0.637(7) 1 d . . P B 1
F00Y F 0.9639(4) 0.3073(15) 0.2417(3) 0.065(2) Uani 0.642(7) 1 d . . P A 1


_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
Zn01 O005 1.927(3) . ?
Zn01 O006 1.961(3) 2_655 ?
Zn01 O007 1.964(3) 2_645 ?
Zn01 O009 1.938(3) . ?
Zn02 O003 1.960(3) 3_666 ?
Zn02 O004 1.947(3) 3_656 ?
Zn02 O008 1.928(3) . ?
Zn02 O00A 1.935(3) . ?
O003 C00C 1.260(5) . ?
O004 C00C 1.255(5) . ?
O005 C00F 1.257(5) . ?
O006 C00B 1.261(5) . ?
O007 C00B 1.255(5) . ?
O008 C00D 1.253(5) . ?
O009 C00D 1.266(5) . ?
O00A C00F 1.252(5) . ?
C00B C00E 1.508(6) . ?
C00C C00L 1.513(6) . ?
C00D C00G 1.486(6) . ?
C00E C00H 1.406(6) . ?
C00E C00O 1.381(6) . ?
C00F C00H 1.491(6) . ?
C00G C00L 1.405(6) . ?
C00G C00N 1.397(7) . ?
C00H C00K 1.397(7) . ?
F00I C00K 1.323(6) . ?
F00J C00O 1.342(6) . ?
C00K C00P 1.378(7) . ?
C00L C00S 1.378(7) . ?
F00M C00S 1.326(7) . ?
C00N F00Q 1.341(7) . ?
C00N C00U 1.372(8) . ?
C00O C00R 1.374(7) . ?
C00P C00R 1.380(8) . ?
C00P F00T 1.324(7) . ?
C00R F00Y 1.319(7) . ?
C00S C00V 1.372(8) . ?
C00U C00V 1.382(8) . ?
C00U F00W 1.310(7) . ?
C00V F00X 1.307(8) . ?

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
O005 Zn01 O006 103.29(13) . 2_655 ?
O005 Zn01 O007 112.38(13) . 2_645 ?
O005 Zn01 O009 126.73(14) . . ?
O006 Zn01 O007 108.22(12) 2_655 2_645 ?
O009 Zn01 O006 103.65(13) . 2_655 ?
O009 Zn01 O007 101.37(14) . 2_645 ?
O004 Zn02 O003 106.59(13) 3_656 3_666 ?
O008 Zn02 O003 109.26(14) . 3_666 ?
O008 Zn02 O004 110.61(13) . 3_656 ?
O008 Zn02 O00A 120.29(14) . . ?
O00A Zn02 O003 101.95(13) . 3_666 ?
O00A Zn02 O004 107.10(14) . 3_656 ?
C00C O003 Zn02 134.5(3) . 3_666 ?
C00C O004 Zn02 118.0(3) . 3_656 ?
C00F O005 Zn01 131.5(3) . . ?
C00B O006 Zn01 131.0(3) . 2_645 ?
C00B O007 Zn01 116.7(3) . 2_655 ?
C00D O008 Zn02 125.1(3) . . ?
C00D O009 Zn01 139.4(3) . . ?
C00F O00A Zn02 133.7(3) . . ?
O006 C00B C00E 119.9(4) . . ?
O007 C00B O006 122.9(4) . . ?
O007 C00B C00E 116.8(4) . . ?
O003 C00C C00L 121.9(4) . . ?
O004 C00C O003 122.8(4) . . ?
O004 C00C C00L 115.0(4) . . ?
O008 C00D O009 125.2(5) . . ?
O008 C00D C00G 116.6(4) . . ?
O009 C00D C00G 118.1(4) . . ?
C00H C00E C00B 124.3(4) . . ?
C00O C00E C00B 116.2(4) . . ?
C00O C00E C00H 119.4(4) . . ?
O005 C00F C00H 116.2(4) . . ?
O00A C00F O005 126.0(4) . . ?
O00A C00F C00H 117.8(4) . . ?
C00L C00G C00D 120.7(4) . . ?
C00N C00G C00D 121.3(4) . . ?
C00N C00G C00L 118.0(4) . . ?
C00E C00H C00F 120.7(4) . . ?
C00K C00H C00E 118.5(4) . . ?
C00K C00H C00F 120.8(4) . . ?
F00I C00K C00H 122.7(5) . . ?
F00I C00K C00P 116.6(5) . . ?
C00P C00K C00H 120.7(4) . . ?
C00G C00L C00C 124.9(4) . . ?
C00S C00L C00C 115.6(4) . . ?
C00S C00L C00G 119.5(4) . . ?
F00Q C00N C00G 120.6(5) . . ?
F00Q C00N C00U 117.8(5) . . ?
C00U C00N C00G 121.6(5) . . ?
F00J C00O C00E 118.6(5) . . ?
F00J C00O C00R 119.7(5) . . ?
C00R C00O C00E 121.7(4) . . ?
C00K C00P C00R 120.6(5) . . ?
F00T C00P C00K 120.4(5) . . ?
F00T C00P C00R 119.1(5) . . ?
C00O C00R C00P 119.1(5) . . ?
F00Y C00R C00O 119.6(5) . . ?
F00Y C00R C00P 121.3(5) . . ?
F00M C00S C00L 119.1(5) . . ?
F00M C00S C00V 119.1(5) . . ?
C00V C00S C00L 121.7(5) . . ?
C00N C00U C00V 119.8(5) . . ?
F00W C00U C00N 119.3(6) . . ?
F00W C00U C00V 120.9(6) . . ?
C00S C00V C00U 119.4(5) . . ?
F00X C00V C00S 120.3(6) . . ?
F00X C00V C00U 120.2(6) . . ?


_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 1.680
_oxdiff_exptl_absorpt_empirical_full_min 0.585
