# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_aHPy-Zn
_database_code_depnum_ccdc_archive 'CCDC 2008148'
loop_
_audit_author_name
_audit_author_address
'Shun Kimura'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-06-05 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Zn(hfac)2(aH-PyBTM)2
_chemical_formula_moiety         '2(C23 H8 Cl8 F6 N O2 Zn0.5)'
_chemical_formula_sum            'C46 H16 Cl16 F12 N2 O4 Zn'
_chemical_formula_weight         1521.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H16N2Cl16O4F12Zn
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      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                   8.9829(6)
_cell_length_b                   15.1174(8)
_cell_length_c                   20.8813(7)
_cell_angle_alpha                97.411(4)
_cell_angle_beta                 94.728(4)
_cell_angle_gamma                90.909(5)
_cell_volume                     2801.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8472
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.3680
_cell_measurement_theta_min      2.6350
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  45.00   0.25    4.16    --   12.59  57.00  30.00  164
  2  ω    -16.00  78.00   0.25    4.16    --   12.59  76.00 -38.00  376
  3  ω     40.00  91.00   0.25    4.16    --   12.59 179.00 -60.00  204
  4  ω     40.00  84.00   0.25    4.16    --   12.59 179.00 150.00  176
  5  ω    -78.00   9.00   0.25    4.16    --  -11.26 -57.00  30.00  348
  6  ω    -14.00  13.00   0.25    4.16    --   12.59 -99.00  90.00  108
  7  ω     46.00  82.00   0.25    4.16    --   12.59-179.00   0.00  144
  8  ω    -13.00  40.00   0.25    4.16    --   12.59 -76.00-164.00  212
  9  ω    -54.00 -16.00   0.25    4.16    --   12.59 -76.00-164.00  152
 10  ω    -87.00 -48.00   0.25    4.16    --  -11.26-179.00  60.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138049000
_diffrn_orient_matrix_UB_12      -0.0444442000
_diffrn_orient_matrix_UB_13      0.0058577000
_diffrn_orient_matrix_UB_21      0.0469357000
_diffrn_orient_matrix_UB_22      0.0162596000
_diffrn_orient_matrix_UB_23      0.0281878000
_diffrn_orient_matrix_UB_31      -0.0623582000
_diffrn_orient_matrix_UB_32      0.0007865000
_diffrn_orient_matrix_UB_33      0.0187902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7635
_reflns_number_total             12845
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_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         1.271
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.090
_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)+(0.1500P)²+0.3482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C24B)=Sof(H24B)=1-FVAR(1)
 Sof(C24)=Sof(H24)=FVAR(1)
 Sof(C1B)=Sof(H1B)=1-FVAR(2)
 Sof(C1)=Sof(H1)=FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(3)
 Sof(F11B)=Sof(F12B)=Sof(F10B)=FVAR(3)
 Sof(F8B)=Sof(F7B)=Sof(F9B)=1-FVAR(4)
 Sof(F8)=Sof(F9)=Sof(F7)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C24(H24), C1(H1), C24B(H24B), C1B(H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C18(H18), C41(H41), C37(H37), C8(H8), C25(H25), C43(H43), C29(H29),
 C35(H35), C12(H12), C20(H20), C6(H6), C14(H14), C2(H2)
;
_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
Zn2 Zn 0.000000 1.000000 0.500000 0.0401(2) Uani 1 2 d S T P . .
Zn1 Zn 0.500000 0.500000 0.500000 0.0430(2) Uani 1 2 d S T P . .
Cl8 Cl 0.35705(18) 0.34877(10) 0.23953(7) 0.0523(4) Uani 1 1 d . . . . .
Cl16 Cl 0.13360(17) 0.76431(11) 0.75495(7) 0.0558(4) Uani 1 1 d . . . . .
Cl12 Cl 0.01437(19) 1.15270(11) 0.76606(7) 0.0592(4) Uani 1 1 d . . . . .
Cl4 Cl 0.4901(2) 0.73693(11) 0.23597(7) 0.0613(4) Uani 1 1 d . . . . .
Cl13 Cl -0.0376(2) 0.89011(11) 0.91962(8) 0.0667(5) Uani 1 1 d . . . . .
Cl15 Cl 0.2768(2) 1.07457(10) 0.91225(8) 0.0680(5) Uani 1 1 d . . . . .
Cl10 Cl 0.3579(2) 1.01562(12) 0.73344(8) 0.0723(5) Uani 1 1 d . . . . .
Cl14 Cl 0.61151(19) 0.78914(13) 0.92490(9) 0.0740(5) Uani 1 1 d . . . . .
Cl9 Cl -0.2241(2) 0.89913(13) 0.72554(9) 0.0731(5) Uani 1 1 d . . . . .
Cl11 Cl -0.3554(2) 1.18483(14) 0.95178(9) 0.0730(5) Uani 1 1 d . . . . .
Cl7 Cl 0.2082(3) 0.61120(11) 0.09051(8) 0.0817(6) Uani 1 1 d . . . . .
Cl5 Cl 0.5265(3) 0.42037(11) 0.08278(9) 0.0797(6) Uani 1 1 d . . . . .
Cl1 Cl 0.1556(2) 0.60165(12) 0.28611(9) 0.0797(6) Uani 1 1 d . . . . .
Cl2 Cl 0.7235(3) 0.48675(13) 0.25483(9) 0.0836(6) Uani 1 1 d . . . . .
Cl3 Cl 0.8495(2) 0.70664(15) 0.04512(9) 0.0794(6) Uani 1 1 d . . . . .
Cl6 Cl -0.1205(2) 0.31205(16) 0.07076(10) 0.0879(7) Uani 1 1 d . . . . .
O1 O 0.7160(4) 0.5518(3) 0.51971(17) 0.0465(9) Uani 1 1 d . . . . .
O4 O 0.1997(4) 0.9444(2) 0.47540(16) 0.0432(8) Uani 1 1 d . . . . .
O3 O -0.1059(4) 0.8790(2) 0.46633(17) 0.0441(9) Uani 1 1 d . . . . .
O2 O 0.4226(4) 0.6234(3) 0.53664(17) 0.0483(9) Uani 1 1 d . . . . .
F8 F -0.253(2) 0.7227(10) 0.4339(7) 0.084(5) Uani 0.63(3) 1 d . . . A 1
N2 N 0.0337(5) 0.9639(3) 0.5960(2) 0.0422(10) Uani 1 1 d . . . . .
N1 N 0.4853(6) 0.5370(3) 0.4037(2) 0.0445(11) Uani 1 1 d . . . . .
F5 F 0.2872(6) 0.7710(3) 0.5727(3) 0.117(2) Uani 1 1 d . . . . .
C31 C -0.1651(6) 1.1539(4) 0.8586(3) 0.0471(13) Uani 1 1 d . . . . .
H31 H -0.191988 1.210407 0.846589 0.056 Uiso 1 1 calc R . . . .
C33 C -0.0218(7) 1.0191(4) 0.8411(2) 0.0486(14) Uani 1 1 d . . . . .
C18 C 0.1225(6) 0.3462(4) 0.1556(3) 0.0452(13) Uani 1 1 d . . . . .
H18 H 0.102612 0.289777 0.169045 0.054 Uiso 1 1 calc R . . . .
C41 C 0.3707(6) 0.7898(4) 0.8398(2) 0.0427(12) Uani 1 1 d . . . . .
H41 H 0.391937 0.729728 0.824686 0.051 Uiso 1 1 calc R . . . .
F3 F 0.9582(6) 0.7165(4) 0.6012(4) 0.145(3) Uani 1 1 d . . . . .
C44 C 0.2090(6) 0.8735(4) 0.4377(3) 0.0456(13) Uani 1 1 d . . . . .
C37 C 0.4332(7) 0.9267(4) 0.9102(3) 0.0473(14) Uani 1 1 d . . . . .
H37 H 0.497473 0.959989 0.943362 0.057 Uiso 1 1 calc R . . . .
C34 C -0.0860(7) 0.9910(4) 0.8936(3) 0.0489(14) Uani 1 1 d . . . . .
C40 C 0.2486(6) 0.8310(4) 0.8141(2) 0.0431(12) Uani 1 1 d . . . . .
C17 C 0.2439(6) 0.3977(3) 0.1830(2) 0.0399(12) Uani 1 1 d . . . . .
C21 C 0.5025(7) 0.6838(4) 0.5683(3) 0.0484(14) Uani 1 1 d . . . . .
C32 C -0.0659(6) 1.1035(4) 0.8264(2) 0.0460(13) Uani 1 1 d . . . . .
C8 C 0.6673(7) 0.7081(4) 0.1404(3) 0.0513(14) Uani 1 1 d . . . . .
H8 H 0.699641 0.768477 0.152667 0.062 Uiso 1 1 calc R . . . .
F11B F 0.385(3) 0.7838(17) 0.3815(15) 0.090(8) Uani 0.43(4) 1 d . . . B 1
C36 C 0.4600(6) 0.8388(4) 0.8881(3) 0.0469(13) Uani 1 1 d . . . . .
C25 C -0.0797(7) 0.9376(4) 0.6262(3) 0.0471(13) Uani 1 1 d . . . . .
H25 H -0.172192 0.920517 0.602025 0.056 Uiso 1 1 calc R . . . .
C19 C 0.7500(7) 0.6236(4) 0.5556(3) 0.0518(14) Uani 1 1 d . . . . .
C27 C 0.0643(7) 0.9579(4) 0.7295(2) 0.0501(14) Uani 1 1 d . . . . .
C30 C -0.2269(6) 1.1214(4) 0.9097(3) 0.0478(13) Uani 1 1 d . . . . .
F1 F 0.9930(6) 0.6243(5) 0.5225(4) 0.151(3) Uani 1 1 d . . . . .
C42 C -0.0508(6) 0.8194(4) 0.4296(2) 0.0448(13) Uani 1 1 d . . . . .
C43 C 0.0960(7) 0.8117(4) 0.4135(3) 0.0531(15) Uani 1 1 d . . . . .
H43 H 0.120151 0.761423 0.384380 0.064 Uiso 1 1 calc R . . . .
C38 C 0.3077(7) 0.9648(3) 0.8817(3) 0.0485(14) Uani 1 1 d . . . . .
C7 C 0.7221(7) 0.6571(5) 0.0886(3) 0.0546(15) Uani 1 1 d . . . . .
C29 C 0.1659(7) 0.9828(4) 0.6297(2) 0.0448(13) Uani 1 1 d . . . . .
H29 H 0.249182 0.997780 0.607561 0.054 Uiso 1 1 calc R . . . .
C35 C -0.1833(7) 1.0418(4) 0.9285(3) 0.0533(15) Uani 1 1 d . . . . .
H35 H -0.220400 1.021865 0.965567 0.064 Uiso 1 1 calc R . . . .
C9 C 0.5638(7) 0.6687(4) 0.1739(2) 0.0478(13) Uani 1 1 d . . . . .
C26 C -0.0658(7) 0.9347(4) 0.6923(3) 0.0499(14) Uani 1 1 d . . . . .
F6 F 0.4889(7) 0.8392(3) 0.6054(4) 0.132(2) Uani 1 1 d . . . . .
F12B F 0.458(3) 0.861(3) 0.4683(12) 0.112(9) Uani 0.43(4) 1 d . . . B 1
C16 C 0.2765(7) 0.4818(4) 0.1666(2) 0.0479(14) Uani 1 1 d . . . . .
C39 C 0.2113(7) 0.9192(4) 0.8328(2) 0.0454(13) Uani 1 1 d . . . . .
C12 C 0.6776(7) 0.5687(5) 0.0701(3) 0.0573(16) Uani 1 1 d . . . . .
H12 H 0.715983 0.534691 0.033926 0.069 Uiso 1 1 calc R . . . .
C20 C 0.6566(7) 0.6887(4) 0.5807(3) 0.0553(15) Uani 1 1 d . . . . .
H20 H 0.700260 0.739377 0.607738 0.066 Uiso 1 1 calc R . . . .
C5 C 0.5744(8) 0.5205(4) 0.2991(3) 0.0566(17) Uani 1 1 d . . . . .
C6 C 0.5968(7) 0.5177(4) 0.3654(3) 0.0502(14) Uani 1 1 d . . . . .
H6 H 0.691444 0.501975 0.383779 0.060 Uiso 1 1 calc R . . . .
C13 C 0.0298(6) 0.3779(4) 0.1082(3) 0.0513(14) Uani 1 1 d . . . . .
C14 C 0.0560(7) 0.4596(4) 0.0896(3) 0.0578(16) Uani 1 1 d . . . . .
H14 H -0.008497 0.481591 0.057218 0.069 Uiso 1 1 calc R . . . .
C11 C 0.5765(8) 0.5316(4) 0.1055(3) 0.0549(16) Uani 1 1 d . . . . .
C28 C 0.1848(7) 0.9812(4) 0.6960(3) 0.0488(14) Uani 1 1 d . . . . .
F9 F -0.1163(18) 0.6785(12) 0.3676(12) 0.120(8) Uani 0.63(3) 1 d . . . A 1
C10 C 0.5158(7) 0.5795(4) 0.1595(3) 0.0546(16) Uani 1 1 d . . . . .
C2 C 0.3565(7) 0.5638(4) 0.3774(3) 0.0507(14) Uani 1 1 d . . . . .
H2 H 0.279861 0.581152 0.404831 0.061 Uiso 1 1 calc R . . . .
F7 F -0.258(2) 0.7905(12) 0.3519(8) 0.100(6) Uani 0.63(3) 1 d . . . A 1
C3 C 0.3308(7) 0.5672(4) 0.3126(3) 0.0519(15) Uani 1 1 d . . . . .
C15 C 0.1779(8) 0.5090(4) 0.1188(3) 0.0541(16) Uani 1 1 d . . . . .
F4 F 0.4064(10) 0.7545(6) 0.6603(3) 0.199(4) Uani 1 1 d . . . . .
C45 C -0.1643(9) 0.7483(5) 0.3956(4) 0.0674(19) Uani 1 1 d . . . . .
F2 F 0.9671(7) 0.5849(6) 0.6101(5) 0.194(4) Uani 1 1 d . . . . .
C4 C 0.4385(9) 0.5448(4) 0.2700(3) 0.0585(18) Uani 1 1 d . . . . .
C46 C 0.3648(8) 0.8560(5) 0.4159(4) 0.0640(18) Uani 1 1 d . . . . .
C22 C 0.9162(8) 0.6391(6) 0.5747(4) 0.077(2) Uani 1 1 d . . . . .
C23 C 0.4153(9) 0.7608(5) 0.6009(4) 0.0699(19) Uani 1 1 d . . . . .
F10B F 0.406(2) 0.9169(17) 0.3823(18) 0.092(9) Uani 0.43(4) 1 d . . . B 1
C24 C 0.0530(10) 0.9440(6) 0.8017(3) 0.040(2) Uani 0.690(18) 1 d . . . C 1
H24 H -0.013167 0.889945 0.800702 0.048 Uiso 0.690(18) 1 calc R . . C 1
C1 C 0.3780(12) 0.5547(7) 0.1991(4) 0.050(3) Uani 0.730(18) 1 d . . . D 1
H1 H 0.315664 0.609026 0.202872 0.060 Uiso 0.730(18) 1 calc R . . D 1
C24B C 0.125(2) 0.9925(12) 0.8044(7) 0.035(5) Uani 0.310(18) 1 d . . . C 2
H24B H 0.191197 1.046452 0.805944 0.042 Uiso 0.310(18) 1 calc R . . C 2
C1B C 0.458(2) 0.5111(12) 0.1949(7) 0.025(5) Uani 0.270(18) 1 d . . . D 2
H1B H 0.522101 0.457464 0.190895 0.029 Uiso 0.270(18) 1 calc R . . D 2
F10 F 0.361(2) 0.879(3) 0.3527(11) 0.144(8) Uani 0.57(4) 1 d . . . B 2
F11 F 0.393(3) 0.7690(14) 0.411(2) 0.135(10) Uani 0.57(4) 1 d . . . B 2
F12 F 0.4695(18) 0.9020(19) 0.4471(16) 0.125(11) Uani 0.57(4) 1 d . . . B 2
F8B F -0.280(3) 0.7363(16) 0.4259(14) 0.102(10) Uani 0.37(3) 1 d . . . A 2
F7B F -0.167(5) 0.737(3) 0.3377(8) 0.113(16) Uani 0.37(3) 1 d . . . A 2
F9B F -0.084(3) 0.660(2) 0.400(2) 0.185(19) Uani 0.37(3) 1 d . . . A 2


_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
Zn2 O4 2.068(4) 2_576 ?
Zn2 O4 2.068(4) . ?
Zn2 O3 2.061(4) . ?
Zn2 O3 2.061(4) 2_576 ?
Zn2 N2 2.143(4) . ?
Zn2 N2 2.143(4) 2_576 ?
Zn1 O1 2.070(4) . ?
Zn1 O1 2.070(4) 2_666 ?
Zn1 O2 2.076(4) . ?
Zn1 O2 2.076(4) 2_666 ?
Zn1 N1 2.150(4) 2_666 ?
Zn1 N1 2.150(4) . ?
Cl8 C17 1.739(5) . ?
Cl16 C40 1.745(5) . ?
Cl12 C32 1.741(5) . ?
Cl4 C9 1.732(6) . ?
Cl13 C34 1.735(6) . ?
Cl15 C38 1.735(6) . ?
Cl10 C28 1.723(6) . ?
Cl14 C36 1.736(6) . ?
Cl9 C26 1.740(6) . ?
Cl11 C30 1.735(6) . ?
Cl7 C15 1.749(6) . ?
Cl5 C11 1.729(6) . ?
Cl1 C3 1.736(7) . ?
Cl2 C5 1.736(7) . ?
Cl3 C7 1.737(6) . ?
Cl6 C13 1.734(6) . ?
O1 C19 1.255(7) . ?
O4 C44 1.254(6) . ?
O3 C42 1.243(7) . ?
O2 C21 1.238(7) . ?
F8 C45 1.264(13) . ?
N2 C25 1.323(7) . ?
N2 C29 1.337(7) . ?
N1 C6 1.345(7) . ?
N1 C2 1.331(7) . ?
F5 C23 1.270(9) . ?
C31 C32 1.348(8) . ?
C31 C30 1.383(8) . ?
C33 C34 1.388(8) . ?
C33 C32 1.406(8) . ?
C33 C24 1.514(10) . ?
C33 C24B 1.607(18) . ?
C18 C17 1.370(8) . ?
C18 C13 1.380(8) . ?
C41 C40 1.375(8) . ?
C41 C36 1.366(8) . ?
F3 C22 1.266(9) . ?
C44 C43 1.386(8) . ?
C44 C46 1.524(9) . ?
C37 C36 1.380(8) . ?
C37 C38 1.397(8) . ?
C34 C35 1.366(9) . ?
C40 C39 1.394(8) . ?
C17 C16 1.392(7) . ?
C21 C20 1.385(9) . ?
C21 C23 1.530(9) . ?
C8 C7 1.374(9) . ?
C8 C9 1.381(8) . ?
F11B C46 1.25(2) . ?
C25 C26 1.383(8) . ?
C19 C20 1.383(9) . ?
C19 C22 1.520(9) . ?
C27 C26 1.363(9) . ?
C27 C28 1.401(9) . ?
C27 C24 1.560(9) . ?
C27 C24B 1.629(16) . ?
C30 C35 1.365(8) . ?
F1 C22 1.334(10) . ?
C42 C43 1.390(8) . ?
C42 C45 1.532(9) . ?
C38 C39 1.386(8) . ?
C7 C12 1.386(9) . ?
C29 C28 1.384(7) . ?
C9 C10 1.396(8) . ?
F6 C23 1.338(9) . ?
F12B C46 1.31(3) . ?
C16 C15 1.386(8) . ?
C16 C1 1.476(10) . ?
C16 C1B 1.719(19) . ?
C39 C24 1.585(10) . ?
C39 C24B 1.518(17) . ?
C12 C11 1.373(9) . ?
C5 C6 1.388(8) . ?
C5 C4 1.395(10) . ?
C13 C14 1.365(8) . ?
C14 C15 1.369(9) . ?
C11 C10 1.413(9) . ?
F9 C45 1.241(15) . ?
C10 C1 1.611(11) . ?
C10 C1B 1.460(17) . ?
C2 C3 1.361(8) . ?
F7 C45 1.412(14) . ?
C3 C4 1.384(9) . ?
F4 C23 1.265(9) . ?
C45 F8B 1.29(2) . ?
C45 F7B 1.198(16) . ?
C45 F9B 1.54(3) . ?
F2 C22 1.241(10) . ?
C4 C1 1.560(9) . ?
C4 C1B 1.610(15) . ?
C46 F10B 1.296(16) . ?
C46 F10 1.403(18) . ?
C46 F11 1.33(2) . ?
C46 F12 1.247(18) . ?

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
O4 Zn2 O4 180.0 . 2_576 ?
O4 Zn2 N2 88.55(16) . 2_576 ?
O4 Zn2 N2 91.45(16) 2_576 2_576 ?
O4 Zn2 N2 88.55(16) 2_576 . ?
O4 Zn2 N2 91.45(16) . . ?
O3 Zn2 O4 88.69(15) 2_576 2_576 ?
O3 Zn2 O4 88.69(15) . . ?
O3 Zn2 O4 91.31(15) 2_576 . ?
O3 Zn2 O4 91.31(15) . 2_576 ?
O3 Zn2 O3 180.0 . 2_576 ?
O3 Zn2 N2 88.68(15) . 2_576 ?
O3 Zn2 N2 91.32(15) 2_576 2_576 ?
O3 Zn2 N2 88.68(15) 2_576 . ?
O3 Zn2 N2 91.32(15) . . ?
N2 Zn2 N2 180.0 . 2_576 ?
O1 Zn1 O1 180.0 . 2_666 ?
O1 Zn1 O2 88.63(15) . . ?
O1 Zn1 O2 88.63(15) 2_666 2_666 ?
O1 Zn1 O2 91.37(15) . 2_666 ?
O1 Zn1 O2 91.37(15) 2_666 . ?
O1 Zn1 N1 87.92(16) . 2_666 ?
O1 Zn1 N1 92.08(16) 2_666 2_666 ?
O1 Zn1 N1 87.92(16) 2_666 . ?
O1 Zn1 N1 92.08(16) . . ?
O2 Zn1 O2 180.0 . 2_666 ?
O2 Zn1 N1 89.08(15) . 2_666 ?
O2 Zn1 N1 90.91(15) 2_666 2_666 ?
O2 Zn1 N1 89.09(15) 2_666 . ?
O2 Zn1 N1 90.92(15) . . ?
N1 Zn1 N1 180.0 2_666 . ?
C19 O1 Zn1 123.9(4) . . ?
C44 O4 Zn2 124.0(4) . . ?
C42 O3 Zn2 123.8(4) . . ?
C21 O2 Zn1 124.2(4) . . ?
C25 N2 Zn2 121.1(4) . . ?
C25 N2 C29 119.0(5) . . ?
C29 N2 Zn2 118.9(3) . . ?
C6 N1 Zn1 119.9(4) . . ?
C2 N1 Zn1 120.2(4) . . ?
C2 N1 C6 118.7(5) . . ?
C32 C31 C30 118.4(5) . . ?
C34 C33 C32 114.8(5) . . ?
C34 C33 C24 112.3(6) . . ?
C34 C33 C24B 134.4(8) . . ?
C32 C33 C24 131.2(5) . . ?
C32 C33 C24B 108.3(8) . . ?
C17 C18 C13 118.7(5) . . ?
C36 C41 C40 117.2(5) . . ?
O4 C44 C43 128.0(5) . . ?
O4 C44 C46 114.4(5) . . ?
C43 C44 C46 117.6(5) . . ?
C36 C37 C38 117.4(5) . . ?
C33 C34 Cl13 120.3(5) . . ?
C35 C34 Cl13 117.1(5) . . ?
C35 C34 C33 122.6(6) . . ?
C41 C40 Cl16 115.5(4) . . ?
C41 C40 C39 124.9(5) . . ?
C39 C40 Cl16 119.6(4) . . ?
C18 C17 Cl8 114.5(4) . . ?
C18 C17 C16 123.2(5) . . ?
C16 C17 Cl8 122.2(4) . . ?
O2 C21 C20 129.2(6) . . ?
O2 C21 C23 114.0(6) . . ?
C20 C21 C23 116.7(6) . . ?
C31 C32 Cl12 115.1(4) . . ?
C31 C32 C33 124.0(5) . . ?
C33 C32 Cl12 120.8(4) . . ?
C7 C8 C9 117.8(6) . . ?
C41 C36 Cl14 119.4(5) . . ?
C41 C36 C37 122.5(5) . . ?
C37 C36 Cl14 118.1(5) . . ?
N2 C25 C26 121.1(6) . . ?
O1 C19 C20 128.7(6) . . ?
O1 C19 C22 114.8(6) . . ?
C20 C19 C22 116.5(6) . . ?
C26 C27 C28 115.7(5) . . ?
C26 C27 C24 112.0(6) . . ?
C26 C27 C24B 140.4(8) . . ?
C28 C27 C24 132.0(6) . . ?
C28 C27 C24B 101.8(8) . . ?
C31 C30 Cl11 119.2(5) . . ?
C35 C30 Cl11 120.3(5) . . ?
C35 C30 C31 120.5(5) . . ?
O3 C42 C43 128.7(5) . . ?
O3 C42 C45 114.1(5) . . ?
C43 C42 C45 117.1(5) . . ?
C44 C43 C42 123.5(5) . . ?
C37 C38 Cl15 115.6(5) . . ?
C39 C38 Cl15 120.9(5) . . ?
C39 C38 C37 123.5(5) . . ?
C8 C7 Cl3 118.2(5) . . ?
C8 C7 C12 122.1(6) . . ?
C12 C7 Cl3 119.6(5) . . ?
N2 C29 C28 121.7(5) . . ?
C30 C35 C34 119.7(5) . . ?
C8 C9 Cl4 116.4(5) . . ?
C8 C9 C10 123.7(6) . . ?
C10 C9 Cl4 119.9(4) . . ?
C25 C26 Cl9 116.1(5) . . ?
C27 C26 Cl9 121.7(4) . . ?
C27 C26 C25 122.2(6) . . ?
C17 C16 C1 131.4(6) . . ?
C17 C16 C1B 108.4(7) . . ?
C15 C16 C17 114.6(5) . . ?
C15 C16 C1 112.8(6) . . ?
C15 C16 C1B 133.9(7) . . ?
C40 C39 C24 113.3(6) . . ?
C40 C39 C24B 138.4(8) . . ?
C38 C39 C40 114.5(5) . . ?
C38 C39 C24 131.4(6) . . ?
C38 C39 C24B 104.0(8) . . ?
C11 C12 C7 118.2(6) . . ?
C19 C20 C21 123.3(6) . . ?
C6 C5 Cl2 115.5(6) . . ?
C6 C5 C4 122.0(6) . . ?
C4 C5 Cl2 122.5(5) . . ?
N1 C6 C5 120.4(6) . . ?
C18 C13 Cl6 119.4(5) . . ?
C14 C13 Cl6 119.5(5) . . ?
C14 C13 C18 121.0(6) . . ?
C13 C14 C15 118.2(6) . . ?
C12 C11 Cl5 117.3(5) . . ?
C12 C11 C10 123.0(6) . . ?
C10 C11 Cl5 119.6(5) . . ?
C27 C28 Cl10 123.5(4) . . ?
C29 C28 Cl10 116.2(5) . . ?
C29 C28 C27 120.1(5) . . ?
C9 C10 C11 115.1(5) . . ?
C9 C10 C1 113.3(6) . . ?
C9 C10 C1B 136.6(8) . . ?
C11 C10 C1 130.5(6) . . ?
C11 C10 C1B 104.8(8) . . ?
N1 C2 C3 122.3(6) . . ?
C2 C3 Cl1 116.4(5) . . ?
C2 C3 C4 122.1(6) . . ?
C4 C3 Cl1 121.5(4) . . ?
C16 C15 Cl7 120.0(5) . . ?
C14 C15 Cl7 115.7(5) . . ?
C14 C15 C16 124.3(5) . . ?
F8 C45 C42 112.4(9) . . ?
F8 C45 F7 103.4(10) . . ?
C42 C45 F9B 103.8(13) . . ?
F9 C45 F8 104.8(12) . . ?
F9 C45 C42 118.2(9) . . ?
F9 C45 F7 110.3(12) . . ?
F7 C45 C42 106.8(7) . . ?
F8B C45 C42 115.7(12) . . ?
F8B C45 F9B 101.2(19) . . ?
F7B C45 C42 114.8(9) . . ?
F7B C45 F8B 122.6(18) . . ?
F7B C45 F9B 91(2) . . ?
C5 C4 C1 134.7(7) . . ?
C5 C4 C1B 100.9(9) . . ?
C3 C4 C5 114.5(5) . . ?
C3 C4 C1 110.8(7) . . ?
C3 C4 C1B 142.1(9) . . ?
F11B C46 C44 117.9(12) . . ?
F11B C46 F12B 108(2) . . ?
F11B C46 F10B 104.7(14) . . ?
F12B C46 C44 107.3(12) . . ?
F10B C46 C44 110.9(9) . . ?
F10B C46 F12B 107.4(13) . . ?
F10 C46 C44 105.7(9) . . ?
F11 C46 C44 110.7(12) . . ?
F11 C46 F10 106.0(14) . . ?
F12 C46 C44 116.5(9) . . ?
F12 C46 F10 105.4(12) . . ?
F12 C46 F11 111.7(17) . . ?
F3 C22 C19 116.9(7) . . ?
F3 C22 F1 104.9(8) . . ?
F1 C22 C19 110.2(6) . . ?
F2 C22 F3 107.7(8) . . ?
F2 C22 C19 112.4(7) . . ?
F2 C22 F1 103.7(9) . . ?
F5 C23 C21 114.5(6) . . ?
F5 C23 F6 106.5(7) . . ?
F6 C23 C21 112.4(6) . . ?
F4 C23 F5 110.9(8) . . ?
F4 C23 C21 111.3(6) . . ?
F4 C23 F6 100.3(8) . . ?
C33 C24 C27 114.1(6) . . ?
C33 C24 C39 114.4(6) . . ?
C27 C24 C39 109.7(6) . . ?
C16 C1 C10 115.7(6) . . ?
C16 C1 C4 115.5(6) . . ?
C4 C1 C10 108.8(7) . . ?
C33 C24B C27 105.7(11) . . ?
C39 C24B C33 112.9(10) . . ?
C39 C24B C27 109.6(11) . . ?
C10 C1B C16 110.4(11) . . ?
C10 C1B C4 114.2(11) . . ?
C4 C1B C16 100.9(10) . . ?

_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 1.733
_oxdiff_exptl_absorpt_empirical_full_min 0.570
