# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_1RS
_database_code_depnum_ccdc_archive 'CCDC 2231658'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 F6 N2 O4 Zn'
_chemical_formula_sum            'C22 H22 F6 N2 O4 Zn'
_chemical_formula_weight         557.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H16 F6 N2 O4 Zn'
_chemical_oxdiff_usercomment     NBE729
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      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                   14.9548(5)
_cell_length_b                   7.7335(3)
_cell_length_c                   19.8034(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.621(3)
_cell_angle_gamma                90
_cell_volume                     2234.98(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14107
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.8520
_cell_measurement_theta_min      3.3710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.523
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.000
_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    -37.00  28.00   0.50    3.00    --  -46.61  34.00 -25.00  130
  2  ω   -120.00 -34.00   0.50    3.00    --  -46.61 -34.00 176.00  172
  3  ω     34.00 120.00   0.50    3.00    --   46.61  34.00 -25.00  172
  4  ω    -27.00  41.00   0.50    3.00    --   46.61 -34.00 176.00  136
  5  ω     89.00 175.00   0.50   12.00    --  101.75  34.00 -25.00  172
  6  ω   -174.00 -90.00   0.50   12.00    -- -103.00 -34.00 176.00  168
  7  ω   -118.00 -24.00   0.50    3.00    --  -46.61 -77.00 120.00  188
  8  ω    -40.00  27.00   0.50    3.00    --  -46.61  37.00 120.00  134
  9  ω    -24.00  29.00   0.50    3.00    --  -46.61  19.00 120.00  106
 10  ω     34.00 120.00   0.50    3.00    --   46.61  37.00  30.00  172
 11  ω     24.00 118.00   0.50    3.00    --   46.61  77.00  60.00  188
 12  ω     29.00  73.00   0.50   12.00    --  101.75 -61.00-180.00   88
 13  ω     29.00  73.00   0.50   12.00    --  101.75 -61.00   0.00   88
 14  ω     29.00 112.00   0.50   12.00    --  101.75-125.00 120.00  166
 15  ω     79.00 175.00   0.50   12.00    --  101.75  77.00  60.00  192
 16  ω     29.00  73.00   0.50   12.00    --  101.75 -61.00  30.00   88
 17  ω     79.00 152.00   0.50   12.00    --  101.75  77.00  90.00  146
 18  ω     30.00  73.00   0.50   12.00    --  101.75 -61.00 -30.00   86
 19  ω     33.00  94.00   0.50   12.00    --  101.75 -77.00 -90.00  122
 20  ω     29.00  96.00   0.50   12.00    --  101.75 -94.00 -90.00  134
 21  ω     39.00  65.00   0.50   12.00    --  101.75 -61.00  90.00   52
 22  ω   -166.00-140.00   0.50   12.00    -- -103.00 -77.00 120.00   52
 23  ω   -146.00-120.00   0.50   12.00    -- -103.00 -77.00 -90.00   52
 24  ω   -108.00 -81.00   0.50   12.00    -- -103.00 -74.00 134.89   54
 25  ω   -108.00 -81.00   0.50   12.00    -- -103.00 -75.00 102.61   54
 26  ω   -110.00 -83.00   0.50   12.00    -- -103.00 -69.00  83.39   54
 27  ω   -173.00-113.00   0.50   12.00    -- -103.00 -69.00  66.46  120
 28  ω   -172.00 -85.00   0.50   12.00    -- -103.00 -66.00 124.14  174
 29  ω   -108.00 -83.00   0.50   12.00    -- -103.00 -69.00  66.46   50
 30  ω   -174.00-148.00   0.50   12.00    -- -103.00 -77.00 -90.00   52
 31  ω   -133.00 -86.00   0.50   12.00    -- -103.00 -63.00  27.83   94
 32  ω   -109.00 -83.00   0.50   12.00    -- -103.00 -69.00 123.36   52
 33  ω   -105.00 -78.00   0.50   12.00    -- -103.00 -81.00 114.46   54
 34  ω   -173.00-147.00   0.50   12.00    -- -103.00 -68.00  47.00   52
 35  ω   -105.00 -79.00   0.50   12.00    -- -103.00 -79.00  71.68   52
 36  ω   -172.00-127.00   0.50   12.00    -- -103.00 -79.00  71.68   90
 37  ω   -172.00-115.00   0.50   12.00    -- -103.00 -76.00  39.62  114
 38  ω   -106.00 -80.00   0.50   12.00    -- -103.00 -77.00  90.00   52
 39  ω   -106.00 -80.00   0.50   12.00    -- -103.00 -78.00  96.33   52
 40  ω   -110.00 -83.00   0.50   12.00    -- -103.00 -71.00 111.86   54
 41  ω   -121.00 -88.00   0.50   12.00    -- -103.00 -61.00 150.00   66
 42  ω   -116.00 -80.00   0.50   12.00    -- -103.00 -77.00 150.00   72
 43  ω   -170.00-130.00   0.50   12.00    -- -103.00 -61.00 150.00   80
 44  ω   -115.00 -86.00   0.50   12.00    -- -103.00 -61.00  30.00   58
 45  ω    -68.00 -31.00   0.50   12.00    -- -103.00  61.00   0.00   74
 46  ω   -154.00 -83.00   0.50   12.00    -- -103.00 -69.00  75.04  142
 47  ω   -173.00-147.00   0.50   12.00    -- -103.00 -81.00  69.12   52
 48  ω   -104.00 -78.00   0.50   12.00    -- -103.00 -81.00  69.12   52
 49  ω   -173.00 -87.00   0.50   12.00    -- -103.00 -60.00 106.67  172
 50  ω   -114.00 -86.00   0.50   12.00    -- -103.00 -61.00  60.00   56
 51  ω   -104.00 -78.00   0.50   12.00    -- -103.00 -82.00 150.13   52
 52  ω   -110.00 -82.00   0.50   12.00    -- -103.00 -72.00  94.12   56
 53  ω   -130.00 -84.00   0.50   12.00    -- -103.00 -68.00  47.00   92
 54  ω   -106.00 -80.00   0.50   12.00    -- -103.00 -77.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060348000
_diffrn_orient_matrix_UB_12      -0.0211024000
_diffrn_orient_matrix_UB_13      -0.0762041000
_diffrn_orient_matrix_UB_21      0.0950636000
_diffrn_orient_matrix_UB_22      -0.0844442000
_diffrn_orient_matrix_UB_23      0.0231881000
_diffrn_orient_matrix_UB_31      -0.0456082000
_diffrn_orient_matrix_UB_32      -0.1791756000
_diffrn_orient_matrix_UB_33      -0.0019620000
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3787
_reflns_number_total             4532
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.059
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.088
_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)+(0.0734P)²+5.5405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1686
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N008-C00X \\sim N008-C2
 with sigma of 0.02
 C00O-C00X \\sim C00O-C2
 with sigma of 0.04
 N00B-C00T \\sim N00B-C1
 with sigma of 0.02
 C00O-C00T \\sim C00O-C1
 with sigma of 0.02
 N008-C00T \\sim N008-C1
 with sigma of 0.04
 C00O-C00Y \\sim C00O-C3
 with sigma of 0.02
 C00S-C00T \\sim C00S-C1
 with sigma of 0.04
 C00S-C00X \\sim C00S-C2
 with sigma of 0.02
 C00S-C00Z \\sim C00S-C00{
 with sigma of 0.02
 C00T-C00X \\sim C1-C2
 with sigma of 0.02
 N00B-C00X \\sim N00B-C2
 with sigma of 0.04
 C00O-C00Z \\sim C00O-C00{
 with sigma of 0.04
 C00S-C00Y \\sim C00S-C3
 with sigma of 0.04
 C00Y-C00Z \\sim C3-C00{
 with sigma of 0.02
2. Rigid body (RIGU) restrains
 C00O, C00S, C00T, C00Y, C00Z, C1, C2, C3, C00{, C00X, N00B, N008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(H00A)=Sof(H00J)=Sof(H00L)=Sof(H00Q)=Sof(H00S)=Sof(C1)=Sof(H1)=Sof(C2)=
 Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C00{)=Sof(H00Z)=Sof(HA)=1-FVAR(1)
 Sof(H00B)=Sof(H00G)=Sof(H00I)=Sof(H00N)=Sof(H00O)=Sof(C00T)=Sof(H00T)=
 Sof(C00X)=Sof(H00X)=Sof(C00Y)=Sof(H00V)=Sof(H00W)=Sof(C00Z)=Sof(H00Y)=Sof(H)=
 FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N008(H008), N00B(H00B), N00B(H00A), C00T(H00T), C00X(H00X), C1(H1), C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C00L(H00C,H00D), C00N(H00E,H00F), C00O(H00G,H00I), C00O(H00J,H00L), C00S(H00N,
 H00O), C00S(H00Q,H00S), C00Y(H00V,H00W), C00Z(H00Y,H), C3(H3A,H3B), C00{(H00Z,
 HA)
4.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00K(H00K), C00M(H00M), C00P(H00P), C00R(H00R), C00U(H00U)
;
_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 0.48395(3) 0.19224(7) 0.52459(3) 0.02755(18) Uani 1 1 d . . . . .
O002 O 0.52155(18) 0.0623(3) 0.44452(13) 0.0296(6) Uani 1 1 d . . . . .
F003 F 0.8377(2) 0.0849(3) 0.28630(14) 0.0488(7) Uani 1 1 d . . . . .
F004 F 0.9168(2) 0.2145(4) 0.37536(15) 0.0512(7) Uani 1 1 d . . . . .
F005 F 0.9045(2) 0.3263(4) 0.27384(15) 0.0511(7) Uani 1 1 d . . . . .
O006 O 0.3742(2) 0.3165(4) 0.47601(15) 0.0358(7) Uani 1 1 d . . . . .
O007 O 0.7860(2) 0.3345(4) 0.31900(16) 0.0394(7) Uani 1 1 d . . . . .
N008 N 0.6154(2) 0.3031(5) 0.55647(17) 0.0326(7) Uani 1 1 d D . . . .
H008 H 0.616387 0.422126 0.536928 0.039 Uiso 1 1 calc R U . A 1
F009 F -0.0576(2) 0.2032(5) 0.6122(2) 0.0815(12) Uani 1 1 d . . . . .
F00A F -0.0354(2) 0.3321(6) 0.52342(18) 0.0769(11) Uani 1 1 d . . . . .
N00B N 0.4677(2) 0.2834(5) 0.62326(17) 0.0321(7) Uani 1 1 d D . . . .
H00B H 0.465783 0.181843 0.654198 0.039 Uiso 0.866(9) 1 calc R U P B 1
H00A H 0.449968 0.173817 0.643792 0.039 Uiso 0.134(9) 1 calc R U P B 2
O00C O 0.0690(2) 0.1518(5) 0.5802(2) 0.0581(10) Uani 1 1 d . . . . .
F00D F 0.0395(2) 0.4076(6) 0.6215(2) 0.0848(13) Uani 1 1 d . . . . .
C00E C 0.2991(3) 0.2805(5) 0.5012(2) 0.0328(9) Uani 1 1 d . . . . .
C00F C 0.5871(3) 0.1272(5) 0.4151(2) 0.0280(8) Uani 1 1 d . . . . .
C00G C 0.7219(3) 0.2545(5) 0.3527(2) 0.0339(9) Uani 1 1 d . . . . .
C00H C 0.5733(3) 0.1359(5) 0.3427(2) 0.0324(9) Uani 1 1 d . . . . .
H00H H 0.516751 0.098120 0.314714 0.039 Uiso 1 1 calc R U . . .
C00I C 0.3007(3) 0.3051(5) 0.5723(2) 0.0328(9) Uani 1 1 d . . . . .
C00J C 0.6695(3) 0.1895(5) 0.4558(2) 0.0297(8) Uani 1 1 d . . . . .
C00K C 0.7372(3) 0.2534(5) 0.4238(2) 0.0307(8) Uani 1 1 d . . . . .
H00K H 0.793302 0.295776 0.450919 0.037 Uiso 1 1 calc R U . . .
C00L C 0.6838(3) 0.1901(6) 0.5332(2) 0.0326(9) Uani 1 1 d . . . . .
H00C H 0.678357 0.070581 0.549794 0.039 Uiso 1 1 calc R U . . .
H00D H 0.746429 0.232014 0.553759 0.039 Uiso 1 1 calc R U . . .
C00M C 0.2233(3) 0.2644(6) 0.5980(2) 0.0385(10) Uani 1 1 d . . . . .
H00M H 0.224078 0.278047 0.645759 0.046 Uiso 1 1 calc R U . . .
C00N C 0.3832(3) 0.3867(6) 0.6186(2) 0.0328(9) Uani 1 1 d . . . . .
H00E H 0.392740 0.503211 0.600629 0.039 Uiso 1 1 calc R U . . .
H00F H 0.371325 0.400844 0.665506 0.039 Uiso 1 1 calc R U . . .
C00O C 0.5631(3) 0.4107(7) 0.7321(2) 0.0424(10) Uani 1 1 d D . . . .
H00G H 0.569513 0.294283 0.753420 0.051 Uiso 0.866(9) 1 calc R U P B 1
H00I H 0.508505 0.466429 0.743233 0.051 Uiso 0.866(9) 1 calc R U P B 1
H00J H 0.538026 0.528250 0.720926 0.051 Uiso 0.134(9) 1 calc R U P B 2
H00L H 0.525692 0.351166 0.760543 0.051 Uiso 0.134(9) 1 calc R U P B 2
C00P C 0.6411(3) 0.1987(6) 0.3117(2) 0.0363(9) Uani 1 1 d . . . . .
H00P H 0.631745 0.203159 0.262714 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.1455(3) 0.2041(6) 0.5529(3) 0.0452(11) Uani 1 1 d . . . . .
C00R C 0.1414(3) 0.1834(6) 0.4832(3) 0.0473(12) Uani 1 1 d . . . . .
H00R H 0.087094 0.142744 0.453155 0.057 Uiso 1 1 calc R U . . .
C00S C 0.7190(3) 0.4156(6) 0.6656(2) 0.0405(10) Uani 1 1 d D . . . .
H00N H 0.713736 0.531897 0.644189 0.049 Uiso 0.866(9) 1 calc R U P B 1
H00O H 0.773598 0.358421 0.654972 0.049 Uiso 0.866(9) 1 calc R U P B 1
H00Q H 0.742156 0.299156 0.681292 0.049 Uiso 0.134(9) 1 calc R U P B 2
H00S H 0.760379 0.467178 0.638262 0.049 Uiso 0.134(9) 1 calc R U P B 2
C00T C 0.5493(3) 0.3929(7) 0.6539(2) 0.0291(11) Uani 0.866(9) 1 d D . P B 1
H00T H 0.540120 0.510782 0.632742 0.035 Uiso 0.866(9) 1 calc R U P B 1
C00U C 0.2182(3) 0.2231(6) 0.4581(3) 0.0427(11) Uani 1 1 d . . . . .
H00U H 0.215720 0.210928 0.409951 0.051 Uiso 1 1 calc R U . . .
C00V C 0.8591(3) 0.2407(6) 0.3148(2) 0.0399(10) Uani 1 1 d . . . . .
C00W C 0.0071(3) 0.2714(7) 0.5845(3) 0.0474(12) Uani 1 1 d . . . . .
C00X C 0.6334(3) 0.3097(7) 0.6341(2) 0.0313(11) Uani 0.866(9) 1 d D . P B 1
H00X H 0.641029 0.189287 0.652828 0.038 Uiso 0.866(9) 1 calc R U P B 1
C00Y C 0.6483(4) 0.5183(9) 0.7626(3) 0.0438(14) Uani 0.866(9) 1 d D . P B 1
H00V H 0.640752 0.637187 0.743688 0.053 Uiso 0.866(9) 1 calc R U P B 1
H00W H 0.656524 0.525285 0.813513 0.053 Uiso 0.866(9) 1 calc R U P B 1
C00Z C 0.7321(4) 0.4343(9) 0.7444(3) 0.0453(15) Uani 0.866(9) 1 d D . P B 1
H00Y H 0.742095 0.318791 0.766361 0.054 Uiso 0.866(9) 1 calc R U P B 1
H H 0.786961 0.505809 0.762663 0.054 Uiso 0.866(9) 1 calc R U P B 1
C1 C 0.5624(12) 0.307(4) 0.6647(9) 0.033(6) Uani 0.134(9) 1 d D . P B 2
H1 H 0.590557 0.190994 0.677302 0.040 Uiso 0.134(9) 1 calc R U P B 2
C2 C 0.6194(12) 0.405(4) 0.6216(9) 0.035(6) Uani 0.134(9) 1 d D . P B 2
H2 H 0.593988 0.523201 0.610249 0.041 Uiso 0.134(9) 1 calc R U P B 2
C3 C 0.6631(13) 0.420(5) 0.7707(12) 0.043(7) Uani 0.134(9) 1 d D . P B 2
H3A H 0.689865 0.302519 0.777283 0.052 Uiso 0.134(9) 1 calc R U P B 2
H3B H 0.667819 0.473673 0.816737 0.052 Uiso 0.134(9) 1 calc R U P B 2
C00{ C 0.714(2) 0.529(4) 0.7269(14) 0.042(7) Uani 0.134(9) 1 d D . P B 2
H00Z H 0.679468 0.637055 0.711417 0.051 Uiso 0.134(9) 1 calc R U P B 2
HA H 0.775728 0.559993 0.753332 0.051 Uiso 0.134(9) 1 calc R U P B 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
Zn01 O002 2.057(3) . ?
Zn01 O002 2.068(3) 3_656 ?
Zn01 O006 1.963(3) . ?
Zn01 N008 2.110(4) . ?
Zn01 N00B 2.141(3) . ?
O002 C00F 1.343(5) . ?
F003 C00V 1.339(5) . ?
F004 C00V 1.332(6) . ?
F005 C00V 1.340(5) . ?
O006 C00E 1.354(5) . ?
O007 C00G 1.424(5) . ?
O007 C00V 1.329(6) . ?
N008 H008 1.0000 . ?
N008 C00L 1.494(5) . ?
N008 C00X 1.502(5) . ?
N008 C2 1.499(17) . ?
F009 C00W 1.322(6) . ?
F00A C00W 1.323(6) . ?
N00B H00B 1.0000 . ?
N00B H00A 1.0000 . ?
N00B C00N 1.480(5) . ?
N00B C00T 1.501(6) . ?
N00B C1 1.486(17) . ?
O00C C00Q 1.426(6) . ?
O00C C00W 1.324(7) . ?
F00D C00W 1.314(6) . ?
C00E C00I 1.416(6) . ?
C00E C00U 1.392(6) . ?
C00F C00H 1.405(5) . ?
C00F C00J 1.402(6) . ?
C00G C00K 1.377(6) . ?
C00G C00P 1.370(6) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.383(6) . ?
C00I C00M 1.399(6) . ?
C00I C00N 1.505(6) . ?
C00J C00K 1.397(6) . ?
C00J C00L 1.501(5) . ?
C00K H00K 0.9500 . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.383(7) . ?
C00N H00E 0.9900 . ?
C00N H00F 0.9900 . ?
C00O H00G 0.9900 . ?
C00O H00I 0.9900 . ?
C00O H00J 0.9900 . ?
C00O H00L 0.9900 . ?
C00O C00T 1.523(6) . ?
C00O C00Y 1.532(7) . ?
C00O C1 1.554(17) . ?
C00O C3 1.525(19) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.378(8) . ?
C00R H00R 0.9500 . ?
C00R C00U 1.383(7) . ?
C00S H00N 0.9900 . ?
C00S H00O 0.9900 . ?
C00S H00Q 0.9900 . ?
C00S H00S 0.9900 . ?
C00S C00X 1.533(6) . ?
C00S C00Z 1.538(7) . ?
C00S C2 1.555(18) . ?
C00S C00{ 1.515(18) . ?
C00T H00T 1.0000 . ?
C00T C00X 1.538(6) . ?
C00U H00U 0.9500 . ?
C00X H00X 1.0000 . ?
C00Y H00V 0.9900 . ?
C00Y H00W 0.9900 . ?
C00Y C00Z 1.523(8) . ?
C00Z H00Y 0.9900 . ?
C00Z H 0.9900 . ?
C1 H1 1.0000 . ?
C1 C2 1.531(19) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C00{ 1.53(2) . ?
C00{ H00Z 0.9900 . ?
C00{ HA 0.9900 . ?

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
O002 Zn01 O002 78.35(11) . 3_656 ?
O002 Zn01 N008 113.13(13) 3_656 . ?
O002 Zn01 N008 92.04(12) . . ?
O002 Zn01 N00B 91.35(12) 3_656 . ?
O002 Zn01 N00B 165.79(12) . . ?
O006 Zn01 O002 101.62(11) . . ?
O006 Zn01 O002 121.86(12) . 3_656 ?
O006 Zn01 N008 124.89(14) . . ?
O006 Zn01 N00B 92.09(13) . . ?
N008 Zn01 N00B 82.97(13) . . ?
Zn01 O002 Zn01 101.65(11) . 3_656 ?
C00F O002 Zn01 120.0(2) . . ?
C00F O002 Zn01 124.4(2) . 3_656 ?
C00E O006 Zn01 113.0(2) . . ?
C00V O007 C00G 116.1(3) . . ?
Zn01 N008 H008 110.5 . . ?
C00L N008 Zn01 109.1(3) . . ?
C00L N008 H008 110.5 . . ?
C00L N008 C00X 110.7(3) . . ?
C00L N008 C2 132.1(9) . . ?
C00X N008 Zn01 105.5(3) . . ?
C00X N008 H008 110.5 . . ?
C2 N008 Zn01 109.3(7) . . ?
Zn01 N00B H00B 109.0 . . ?
Zn01 N00B H00A 100.7 . . ?
C00N N00B Zn01 112.7(2) . . ?
C00N N00B H00B 109.0 . . ?
C00N N00B H00A 100.7 . . ?
C00N N00B C00T 109.2(3) . . ?
C00N N00B C1 131.7(10) . . ?
C00T N00B Zn01 108.1(2) . . ?
C00T N00B H00B 109.0 . . ?
C1 N00B Zn01 105.1(7) . . ?
C1 N00B H00A 100.7 . . ?
C00W O00C C00Q 117.1(4) . . ?
O006 C00E C00I 120.2(4) . . ?
O006 C00E C00U 121.3(4) . . ?
C00U C00E C00I 118.5(4) . . ?
O002 C00F C00H 120.1(4) . . ?
O002 C00F C00J 120.8(3) . . ?
C00J C00F C00H 119.0(4) . . ?
C00K C00G O007 120.3(4) . . ?
C00P C00G O007 117.1(4) . . ?
C00P C00G C00K 122.1(4) . . ?
C00F C00H H00H 119.6 . . ?
C00P C00H C00F 120.7(4) . . ?
C00P C00H H00H 119.6 . . ?
C00E C00I C00N 119.7(4) . . ?
C00M C00I C00E 119.7(4) . . ?
C00M C00I C00N 120.5(4) . . ?
C00F C00J C00L 120.0(4) . . ?
C00K C00J C00F 119.6(4) . . ?
C00K C00J C00L 120.4(4) . . ?
C00G C00K C00J 119.4(4) . . ?
C00G C00K H00K 120.3 . . ?
C00J C00K H00K 120.3 . . ?
N008 C00L C00J 111.2(3) . . ?
N008 C00L H00C 109.4 . . ?
N008 C00L H00D 109.4 . . ?
C00J C00L H00C 109.4 . . ?
C00J C00L H00D 109.4 . . ?
H00C C00L H00D 108.0 . . ?
C00I C00M H00M 120.4 . . ?
C00Q C00M C00I 119.2(4) . . ?
C00Q C00M H00M 120.4 . . ?
N00B C00N C00I 112.7(3) . . ?
N00B C00N H00E 109.0 . . ?
N00B C00N H00F 109.0 . . ?
C00I C00N H00E 109.0 . . ?
C00I C00N H00F 109.0 . . ?
H00E C00N H00F 107.8 . . ?
H00G C00O H00I 108.0 . . ?
H00J C00O H00L 108.7 . . ?
C00T C00O H00G 109.3 . . ?
C00T C00O H00I 109.3 . . ?
C00T C00O C00Y 111.5(4) . . ?
C00Y C00O H00G 109.3 . . ?
C00Y C00O H00I 109.3 . . ?
C1 C00O H00J 110.5 . . ?
C1 C00O H00L 110.5 . . ?
C3 C00O H00J 110.5 . . ?
C3 C00O H00L 110.5 . . ?
C3 C00O C1 106.1(14) . . ?
C00G C00P C00H 119.0(4) . . ?
C00G C00P H00P 120.5 . . ?
C00H C00P H00P 120.5 . . ?
C00M C00Q O00C 118.9(5) . . ?
C00R C00Q O00C 118.9(5) . . ?
C00R C00Q C00M 122.1(4) . . ?
C00Q C00R H00R 120.7 . . ?
C00Q C00R C00U 118.5(5) . . ?
C00U C00R H00R 120.7 . . ?
H00N C00S H00O 107.9 . . ?
H00Q C00S H00S 108.8 . . ?
C00X C00S H00N 109.2 . . ?
C00X C00S H00O 109.2 . . ?
C00X C00S C00Z 111.9(4) . . ?
C00Z C00S H00N 109.2 . . ?
C00Z C00S H00O 109.2 . . ?
C2 C00S H00Q 110.6 . . ?
C2 C00S H00S 110.6 . . ?
C00{ C00S H00Q 110.6 . . ?
C00{ C00S H00S 110.6 . . ?
C00{ C00S C2 105.6(15) . . ?
N00B C00T C00O 112.3(4) . . ?
N00B C00T H00T 108.6 . . ?
N00B C00T C00X 107.4(4) . . ?
C00O C00T H00T 108.6 . . ?
C00O C00T C00X 111.2(4) . . ?
C00X C00T H00T 108.6 . . ?
C00E C00U H00U 119.1 . . ?
C00R C00U C00E 121.9(5) . . ?
C00R C00U H00U 119.1 . . ?
F003 C00V F005 107.2(3) . . ?
F004 C00V F003 106.9(4) . . ?
F004 C00V F005 107.8(4) . . ?
O007 C00V F003 113.2(4) . . ?
O007 C00V F004 114.0(4) . . ?
O007 C00V F005 107.5(4) . . ?
F009 C00W F00A 105.9(4) . . ?
F009 C00W O00C 109.4(4) . . ?
F00A C00W O00C 113.1(5) . . ?
F00D C00W F009 107.6(5) . . ?
F00D C00W F00A 105.7(5) . . ?
F00D C00W O00C 114.7(4) . . ?
N008 C00X C00S 112.4(4) . . ?
N008 C00X C00T 107.6(4) . . ?
N008 C00X H00X 109.2 . . ?
C00S C00X C00T 109.2(4) . . ?
C00S C00X H00X 109.2 . . ?
C00T C00X H00X 109.2 . . ?
C00O C00Y H00V 109.8 . . ?
C00O C00Y H00W 109.8 . . ?
H00V C00Y H00W 108.3 . . ?
C00Z C00Y C00O 109.4(5) . . ?
C00Z C00Y H00V 109.8 . . ?
C00Z C00Y H00W 109.8 . . ?
C00S C00Z H00Y 109.5 . . ?
C00S C00Z H 109.5 . . ?
C00Y C00Z C00S 110.6(5) . . ?
C00Y C00Z H00Y 109.5 . . ?
C00Y C00Z H 109.5 . . ?
H00Y C00Z H 108.1 . . ?
N00B C1 C00O 111.4(13) . . ?
N00B C1 H1 109.0 . . ?
N00B C1 C2 109.4(15) . . ?
C00O C1 H1 109.0 . . ?
C2 C1 C00O 109.0(15) . . ?
C2 C1 H1 109.0 . . ?
N008 C2 C00S 111.4(13) . . ?
N008 C2 C1 107.5(14) . . ?
N008 C2 H2 110.2 . . ?
C00S C2 H2 110.2 . . ?
C1 C2 C00S 107.2(15) . . ?
C1 C2 H2 110.2 . . ?
C00O C3 H3A 110.3 . . ?
C00O C3 H3B 110.3 . . ?
C00O C3 C00{ 107.1(19) . . ?
H3A C3 H3B 108.5 . . ?
C00{ C3 H3A 110.3 . . ?
C00{ C3 H3B 110.3 . . ?
C00S C00{ C3 104.7(18) . . ?
C00S C00{ H00Z 110.8 . . ?
C00S C00{ HA 110.8 . . ?
C3 C00{ H00Z 110.8 . . ?
C3 C00{ HA 110.8 . . ?
H00Z C00{ HA 108.9 . . ?

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
Zn01 O002 C00F C00H 94.6(4) 3_656 . . . ?
Zn01 O002 C00F C00H -132.8(3) . . . . ?
Zn01 O002 C00F C00J 46.4(5) . . . . ?
Zn01 O002 C00F C00J -86.3(4) 3_656 . . . ?
Zn01 O006 C00E C00I 55.6(4) . . . . ?
Zn01 O006 C00E C00U -126.0(4) . . . . ?
Zn01 N008 C00L C00J 67.2(4) . . . . ?
Zn01 N008 C00X C00S -170.0(3) . . . . ?
Zn01 N008 C00X C00T -49.7(4) . . . . ?
Zn01 N008 C2 C00S 153.3(12) . . . . ?
Zn01 N008 C2 C1 36.1(18) . . . . ?
Zn01 N00B C00N C00I 45.0(4) . . . . ?
Zn01 N00B C00T C00O -159.3(3) . . . . ?
Zn01 N00B C00T C00X -36.9(4) . . . . ?
Zn01 N00B C1 C00O 167.5(13) . . . . ?
Zn01 N00B C1 C2 46.9(18) . . . . ?
O002 C00F C00H C00P -178.5(4) . . . . ?
O002 C00F C00J C00K 178.8(4) . . . . ?
O002 C00F C00J C00L -2.3(6) . . . . ?
O006 C00E C00I C00M -178.8(4) . . . . ?
O006 C00E C00I C00N 5.6(6) . . . . ?
O006 C00E C00U C00R 179.0(4) . . . . ?
O007 C00G C00K C00J 173.8(4) . . . . ?
O007 C00G C00P C00H -173.7(4) . . . . ?
N00B C00T C00X N008 58.8(5) . . . . ?
N00B C00T C00X C00S -178.9(4) . . . . ?
N00B C1 C2 N008 -57(2) . . . . ?
N00B C1 C2 C00S -176.5(15) . . . . ?
O00C C00Q C00R C00U -175.6(4) . . . . ?
C00E C00I C00M C00Q -1.4(6) . . . . ?
C00E C00I C00N N00B -62.3(5) . . . . ?
C00F C00H C00P C00G -0.7(6) . . . . ?
C00F C00J C00K C00G 0.1(6) . . . . ?
C00F C00J C00L N008 -62.0(5) . . . . ?
C00G O007 C00V F003 53.6(5) . . . . ?
C00G O007 C00V F004 -68.8(5) . . . . ?
C00G O007 C00V F005 171.8(4) . . . . ?
C00H C00F C00J C00K -2.1(6) . . . . ?
C00H C00F C00J C00L 176.8(4) . . . . ?
C00I C00E C00U C00R -2.6(7) . . . . ?
C00I C00M C00Q O00C 175.8(4) . . . . ?
C00I C00M C00Q C00R -0.3(7) . . . . ?
C00J C00F C00H C00P 2.4(6) . . . . ?
C00K C00G C00P C00H -1.4(7) . . . . ?
C00K C00J C00L N008 116.9(4) . . . . ?
C00L N008 C00X C00S 72.1(5) . . . . ?
C00L N008 C00X C00T -167.6(4) . . . . ?
C00L N008 C2 C00S 12(2) . . . . ?
C00L N008 C2 C1 -105.2(15) . . . . ?
C00L C00J C00K C00G -178.8(4) . . . . ?
C00M C00I C00N N00B 122.1(4) . . . . ?
C00M C00Q C00R C00U 0.6(7) . . . . ?
C00N N00B C00T C00O 77.8(5) . . . . ?
C00N N00B C00T C00X -159.7(4) . . . . ?
C00N N00B C1 C00O 27(2) . . . . ?
C00N N00B C1 C2 -94.0(16) . . . . ?
C00N C00I C00M C00Q 174.2(4) . . . . ?
C00O C00T C00X N008 -178.0(4) . . . . ?
C00O C00T C00X C00S -55.7(5) . . . . ?
C00O C00Y C00Z C00S 57.2(7) . . . . ?
C00O C1 C2 N008 -178.7(15) . . . . ?
C00O C1 C2 C00S 61(2) . . . . ?
C00O C3 C00{ C00S -72(3) . . . . ?
C00P C00G C00K C00J 1.7(6) . . . . ?
C00Q O00C C00W F009 -178.4(4) . . . . ?
C00Q O00C C00W F00A 63.9(6) . . . . ?
C00Q O00C C00W F00D -57.4(7) . . . . ?
C00Q C00R C00U C00E 0.9(7) . . . . ?
C00T N00B C00N C00I 165.1(3) . . . . ?
C00T C00O C00Y C00Z -58.0(7) . . . . ?
C00U C00E C00I C00M 2.8(6) . . . . ?
C00U C00E C00I C00N -172.8(4) . . . . ?
C00V O007 C00G C00K 81.4(5) . . . . ?
C00V O007 C00G C00P -106.1(5) . . . . ?
C00W O00C C00Q C00M 90.3(6) . . . . ?
C00W O00C C00Q C00R -93.5(6) . . . . ?
C00X N008 C00L C00J -177.1(4) . . . . ?
C00X C00S C00Z C00Y -57.7(7) . . . . ?
C00Y C00O C00T N00B 178.3(4) . . . . ?
C00Y C00O C00T C00X 58.0(6) . . . . ?
C00Z C00S C00X N008 175.2(4) . . . . ?
C00Z C00S C00X C00T 55.8(6) . . . . ?
C1 N00B C00N C00I -176.3(12) . . . . ?
C1 C00O C3 C00{ 66(3) . . . . ?
C2 N008 C00L C00J -151.4(14) . . . . ?
C2 C00S C00{ C3 70(2) . . . . ?
C3 C00O C1 N00B 178.0(18) . . . . ?
C3 C00O C1 C2 -61(2) . . . . ?
C00{ C00S C2 N008 176.7(17) . . . . ?
C00{ C00S C2 C1 -66(2) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id NBE728
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.223
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_1SS
_database_code_depnum_ccdc_archive 'CCDC 2231660'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-09-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
G.Kostakis@sussex.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 F12 N4 O8 Zn2, 4(C H4 O)'
_chemical_formula_sum            'C48 H60 F12 N4 O12 Zn2'
_chemical_formula_weight         1243.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         '(C22 H22 F6 N2 O4)2 Zn'
_chemical_oxdiff_usercomment     NBE806
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   25.8902(7)
_cell_length_b                   9.1717(2)
_cell_length_c                   26.1158(6)
_cell_angle_alpha                90
_cell_angle_beta                 119.476(3)
_cell_angle_gamma                90
_cell_volume                     5398.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.7000
_cell_measurement_theta_min      3.3500
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2560
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and methanol'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38786
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.006
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -34.00   0.50    1.00    --  -46.48 -14.00  84.00  132
  2  ω    -15.00  10.00   0.50    1.00    --  -46.48  14.00-104.00   50
  3  ω     34.00  60.00   0.50    1.00    --   46.48  14.00-104.00   52
  4  ω     75.00 111.00   0.50    1.00    --   46.48  14.00-104.00   72
  5  ω     90.00 132.00   0.50    4.00    --  101.75  14.00-104.00   84
  6  ω   -141.00-116.00   0.50    4.00    -- -103.00 -14.00  84.00   50
  7  ω    -59.00 -24.00   0.50    1.00    --  -46.48 -77.00  60.00   70
  8  ω    -62.00 -31.00   0.50    1.00    --  -46.48 -57.00 -30.00   62
  9  ω    -64.00 -34.00   0.50    1.00    --  -46.48 -19.00 -30.00   60
 10  ω   -100.00 -73.00   0.50    1.00    --  -46.48 -57.00 -30.00   54
 11  ω   -107.00 -34.00   0.50    1.00    --  -46.48 -37.00  30.00  146
 12  ω     -1.00  25.00   0.50    1.00    --   46.48 -14.00  84.00   52
 13  ω     24.00  92.00   0.50    1.00    --   46.48-125.00 -60.00  136
 14  ω     25.00  59.00   0.50    1.00    --   46.48  77.00   0.00   68
 15  ω     40.00  65.00   0.50    1.00    --   46.48  77.00  60.00   50
 16  ω     24.00  79.00   0.50    1.00    --   46.48  77.00  30.00  110
 17  ω     25.00  56.00   0.50    1.00    --   46.48  77.00 -30.00   62
 18  ω     93.00 119.00   0.50    1.00    --   46.48  77.00 -30.00   52
 19  ω     32.00  98.00   0.50    4.00    --  101.75-107.00 -44.12  132
 20  ω     80.00 107.00   0.50    4.00    --  101.75  77.00   0.00   54
 21  ω     33.00  63.00   0.50    4.00    --  101.75-125.00  90.00   60
 22  ω     30.00  72.00   0.50    4.00    --  101.75 -61.00 150.00   84
 23  ω     80.00 105.00   0.50    4.00    --  101.75  77.00 -90.00   50
 24  ω     34.00  73.00   0.50    4.00    --  101.75 -61.00   0.00   78
 25  ω     52.00 106.00   0.50    4.00    --  101.75 -94.00   0.00  108
 26  ω     30.00  72.00   0.50    4.00    --  101.75 -61.00-120.00   84
 27  ω     29.00  72.00   0.50    4.00    --  101.75 -61.00 -60.00   86
 28  ω     30.00  72.00   0.50    4.00    --  101.75 -61.00 -30.00   84
 29  ω     67.00 104.00   0.50    4.00    --  101.75-125.00  90.00   74
 30  ω   -113.00 -85.00   0.50    4.00    -- -103.00 -64.00  20.80   56
 31  ω   -107.00 -82.00   0.50    4.00    -- -103.00 -72.00  66.98   50
 32  ω   -163.00-137.00   0.50    4.00    -- -103.00 -81.00 -17.50   52
 33  ω   -107.00 -80.00   0.50    4.00    -- -103.00 -76.00  -6.85   54
 34  ω   -111.00 -84.00   0.50    4.00    -- -103.00 -67.00  -0.15   54
 35  ω   -105.00 -79.00   0.50    4.00    -- -103.00 -79.00  23.32   52
 36  ω   -105.00 -80.00   0.50    4.00    -- -103.00 -77.00 -30.00   50
 37  ω   -106.00 -80.00   0.50    4.00    -- -103.00 -77.00   0.00   52
 38  ω   -173.00-146.00   0.50    4.00    -- -103.00 -77.00 -30.00   54
 39  ω   -109.00 -83.00   0.50    4.00    -- -103.00 -69.00  20.67   52
 40  ω   -111.00 -84.00   0.50    4.00    -- -103.00 -67.00  -2.92   54
 41  ω   -135.00 -85.00   0.50    4.00    -- -103.00 -64.00 -33.36  100
 42  ω   -113.00 -86.00   0.50    4.00    -- -103.00 -61.00  60.00   54
 43  ω   -172.00 -89.00   0.50    4.00    -- -103.00 -48.00 -19.10  166
 44  ω   -173.00 -91.00   0.50    4.00    -- -103.00 -45.00 -90.00  164
 45  ω    -69.00 -31.00   0.50    4.00    -- -103.00  61.00 150.00   76
 46  ω   -172.00 -86.00   0.50    4.00    -- -103.00 -61.00 -60.00  172
 47  ω   -152.00-125.00   0.50    4.00    -- -103.00 -77.00  90.00   54
 48  ω   -115.00 -85.00   0.50    4.00    -- -103.00 -66.00 -47.67   60
 49  ω   -108.00 -81.00   0.50    4.00    -- -103.00 -75.00  36.51   54
 50  ω   -112.00 -85.00   0.50    4.00    -- -103.00 -64.00  16.66   54
 51  ω   -112.00 -83.00   0.50    4.00    -- -103.00 -69.00 -22.52   58
 52  ω   -112.00 -83.00   0.50    4.00    -- -103.00 -70.00  74.83   58
 53  ω   -117.00 -92.00   0.50    4.00    -- -103.00 -45.00  30.00   50
 54  ω   -119.00 -91.00   0.50    4.00    -- -103.00 -45.00  60.00   56
 55  ω   -173.00 -91.00   0.50    4.00    -- -103.00 -47.00  -7.56  164
 56  ω   -117.00 -89.00   0.50    4.00    -- -103.00 -52.00  44.77   56
 57  ω   -170.00-144.00   0.50    4.00    -- -103.00 -64.00  16.66   52
 58  ω   -174.00-118.00   0.50    4.00    -- -103.00 -70.00  74.83  112
 59  ω   -174.00-121.00   0.50    4.00    -- -103.00 -64.00  20.80  106
 60  ω   -106.00 -80.00   0.50    4.00    -- -103.00 -77.00  60.00   52
 61  ω    -62.00 -32.00   0.50    4.00    -- -103.00  61.00 -30.00   60
 62  ω   -110.00 -83.00   0.50    4.00    -- -103.00 -69.00  24.84   54
 63  ω   -109.00 -83.00   0.50    4.00    -- -103.00 -70.00 -52.30   52
 64  ω   -106.00 -79.00   0.50    4.00    -- -103.00 -79.00   6.81   54
 65  ω   -107.00 -80.00   0.50    4.00    -- -103.00 -77.00 -15.32   54
 66  ω   -105.00 -80.00   0.50    4.00    -- -103.00 -77.00  30.00   50
 67  ω   -110.00 -83.00   0.50    4.00    -- -103.00 -71.00  37.14   54
 68  ω   -106.00 -80.00   0.50    4.00    -- -103.00 -77.00 -60.00   52
 69  ω   -104.00 -78.00   0.50    4.00    -- -103.00 -84.00  19.61   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0672423000
_diffrn_orient_matrix_UB_12      -0.0297437000
_diffrn_orient_matrix_UB_13      -0.0346855000
_diffrn_orient_matrix_UB_21      0.0018717000
_diffrn_orient_matrix_UB_22      0.0048309000
_diffrn_orient_matrix_UB_23      -0.0580034000
_diffrn_orient_matrix_UB_31      0.0121494000
_diffrn_orient_matrix_UB_32      -0.1653040000
_diffrn_orient_matrix_UB_33      0.0044997000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.851
_reflns_number_gt                8600
_reflns_number_total             10196
_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 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 3031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         10196
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.072
_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)+(0.1593P)²+10.2031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          
'One solvent MeOH molecule is disordered over two positions (ca. 55:45).  One solvent OCF3 group is disordered over two positions (ca. 89:11).  Thermal and geometric restraints applied to all disorder components. Geometric restraints applied to some H-bond donors.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C2
 1.4 with sigma of 0.02
 H00P-O005
 1.8 with sigma of 0.02
 H2A-O1
 1.73 with sigma of 0.02
 O2-C2 \\sim O2A-C2A
 with sigma of 0.02
 F00K-C022 \\sim F00L-C0
 with sigma of 0.02
 F00K-F011 \\sim F00L-F0
 with sigma of 0.04
 F011-C022 \\sim F0-C0
 with sigma of 0.02
 O00G-F014 \\sim O3-F1
 with sigma of 0.04
 F011-F014 \\sim F0-F1
 with sigma of 0.04
 F00K-F014 \\sim F00L-F1
 with sigma of 0.04
 O00G-C01K \\sim O3-C01K
 with sigma of 0.02
 C01K-C022 \\sim C01K-C0
 with sigma of 0.04
 O00G-F011 \\sim O3-F0
 with sigma of 0.04
 F014-C022 \\sim F1-C0
 with sigma of 0.02
 O00G-C022 \\sim O3-C0
 with sigma of 0.02
 O00G-F00K \\sim O3-F00L
 with sigma of 0.04
3. Rigid bond restraints
 C2A, O2A, O2, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2A \\sim O2A \\sim O2 \\sim C2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C2A, O2A, O2, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O00G, F00K, F011, F014, C022, O3, C0, F00L, F0, F1, C01K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O2A)=Sof(H2AA)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=1-FVAR(1)
 Sof(O2)=Sof(H2A)=Sof(C2)=Sof(H2B)=Sof(H2C)=Sof(H2D)=FVAR(1)
 Sof(O3)=Sof(C0)=Sof(F00L)=Sof(F0)=Sof(F1)=1-FVAR(2)
 Sof(O00G)=Sof(F00K)=Sof(F011)=Sof(F014)=Sof(C022)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 N00F(H00F), N00J(H00J), N00L(H00L), N00O(H00O), C00S(H00S), C00T(H00T),
 C00W(H00W), C01L(H01O)
7.b Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C013(H01C,H01D), C015(H01E,H01F), C01C(H01G,H01H), C01F(H01K,
 H01L), C01H(H01M,H01N), C01R(H01S,H01T), C01S(H01U,H01V), C01T(H01W,H01X),
 C01U(H01Y,H), C01X(H1,HA), C021(H02A,H02B)
7.c Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C012(H012), C016(H016), C018(H018), C019(H019), C01D(H01I),
 C01E(H01J), C01N(H01P), C01O(H01Q), C01Q(H01R), C01V(H01Z), C01W(H01)
7.d Idealised Me refined as rotating group:
 C01Y(H2,HB,HC), C023(H02C,H02D,H02E), C2(H2B,H2C,H2D), C3(H3A,H3B,H3C),
 C2A(H2AB,H2AC,H2AD)
7.e Idealised tetrahedral OH refined as rotating group:
 O00N(H00N), O00P(H00P), O1(H1A), O2(H2A), O2A(H2AA)
;
_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 0.59892(4) 0.55073(12) 0.28314(4) 0.0291(3) Uani 1 1 d . . . . .
Zn02 Zn 0.59157(4) 0.55648(12) 0.40014(4) 0.0317(3) Uani 1 1 d . . . . .
O003 O 0.6524(2) 0.5639(8) 0.3744(2) 0.0317(11) Uani 1 1 d . . . . .
O004 O 0.5381(2) 0.5687(8) 0.3090(2) 0.0347(13) Uani 1 1 d . . . . .
O005 O 0.6073(3) 0.3415(6) 0.2699(2) 0.0340(12) Uani 1 1 d D . . . .
F006 F 0.8976(3) 0.0743(8) 0.5906(2) 0.0524(15) Uani 1 1 d . . . . .
F007 F 0.3326(3) 0.2800(7) 0.1239(3) 0.0637(18) Uani 1 1 d . . . . .
F008 F 0.2930(3) 0.0679(8) 0.1078(3) 0.0605(16) Uani 1 1 d . . . . .
O009 O 0.8029(3) 0.0881(7) 0.5562(3) 0.0417(15) Uani 1 1 d . . . . .
F00A F 0.8593(3) 0.2875(8) 0.5801(4) 0.0670(19) Uani 1 1 d . . . . .
O00B O 0.5848(3) 0.3479(7) 0.4131(2) 0.0356(13) Uani 1 1 d . . . . .
F00C F 0.8445(3) 0.1662(9) 0.5044(3) 0.067(2) Uani 1 1 d . . . . .
O00D O 0.3866(3) 0.0796(7) 0.1371(3) 0.0426(15) Uani 1 1 d . . . . .
F00E F 0.3513(3) 0.1414(10) 0.1964(3) 0.072(2) Uani 1 1 d . . . . .
N00F N 0.6419(3) 0.7391(7) 0.2740(3) 0.0303(14) Uani 1 1 d . . . . .
H00F H 0.675848 0.706865 0.268641 0.036 Uiso 1 1 calc R U . . .
O00G O 0.865(3) 0.862(8) 0.487(3) 0.059(11) Uani 0.114(16) 1 d D . P A 1
O00H O 0.3074(3) 0.7771(9) 0.2008(3) 0.0520(18) Uani 1 1 d . . . . .
F00I F 0.2183(3) 0.7949(12) 0.1870(3) 0.089(3) Uani 1 1 d . . . . .
N00J N 0.6475(3) 0.5966(8) 0.4947(3) 0.0358(18) Uani 1 1 d . . . . .
H00J H 0.687975 0.625961 0.502485 0.043 Uiso 1 1 calc R U . . .
F00K F 0.877(2) 0.970(7) 0.4157(18) 0.062(12) Uani 0.114(16) 1 d D . P A 1
N00L N 0.5409(3) 0.5868(7) 0.1888(3) 0.0325(17) Uani 1 1 d . . . . .
H00L H 0.501100 0.618572 0.181937 0.039 Uiso 1 1 calc R U . . .
F00M F 0.2642(3) 0.5941(10) 0.2200(4) 0.086(3) Uani 1 1 d . . . . .
O00N O 0.7284(4) 0.6061(9) 0.2457(4) 0.059(2) Uani 1 1 d . . . . .
H00N H 0.744773 0.655880 0.230744 0.088 Uiso 1 1 calc R U . . .
N00O N 0.5464(3) 0.7415(8) 0.4079(3) 0.0333(15) Uani 1 1 d . . . . .
H00O H 0.514812 0.705433 0.416118 0.040 Uiso 1 1 calc R U . . .
O00P O 0.7108(4) 0.2015(10) 0.3114(4) 0.064(2) Uani 1 1 d . . . . .
H00P H 0.678072 0.244663 0.293169 0.096 Uiso 1 1 calc DR U . . .
C00Q C 0.5544(4) 0.2744(9) 0.2373(3) 0.0326(17) Uani 1 1 d . . . . .
F00R F 0.2900(3) 0.7794(14) 0.2753(3) 0.102(4) Uani 1 1 d . . . . .
C00S C 0.5668(4) 0.7059(10) 0.1700(3) 0.0337(18) Uani 1 1 d . . . . .
H00S H 0.597550 0.661463 0.162263 0.040 Uiso 1 1 calc R U . . .
C00T C 0.6218(4) 0.7177(11) 0.5118(4) 0.0387(19) Uani 1 1 d . . . . .
H00T H 0.590927 0.675209 0.519841 0.046 Uiso 1 1 calc R U . . .
C00U C 0.4812(4) 0.6181(10) 0.2829(3) 0.0342(18) Uani 1 1 d . . . . .
C00V C 0.7058(4) 0.6279(10) 0.4008(3) 0.0314(17) Uani 1 1 d . . . . .
C00W C 0.5979(4) 0.8159(9) 0.2195(4) 0.0339(17) Uani 1 1 d . . . . .
H00W H 0.567390 0.861334 0.227439 0.041 Uiso 1 1 calc R U . . .
C00X C 0.6375(4) 0.2822(10) 0.4478(3) 0.0357(18) Uani 1 1 d . . . . .
C00Y C 0.7531(4) 0.5635(13) 0.4523(3) 0.0390(18) Uani 1 1 d . . . . .
H00Y H 0.746979 0.473886 0.466806 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.4682(4) 0.7459(10) 0.3037(4) 0.0359(18) Uani 1 1 d . . . . .
C010 C 0.6528(4) 0.4615(11) 0.5275(3) 0.0375(19) Uani 1 1 d . . . . .
H01A H 0.613662 0.436975 0.523226 0.045 Uiso 1 1 calc R U . . .
H01B H 0.680836 0.477862 0.569788 0.045 Uiso 1 1 calc R U . . .
F011 F 0.946(2) 0.967(6) 0.505(2) 0.051(12) Uani 0.114(16) 1 d D . P A 1
C012 C 0.4101(4) 0.7958(10) 0.2768(4) 0.039(2) Uani 1 1 d . . . . .
H012 H 0.400524 0.882472 0.290225 0.047 Uiso 1 1 calc R U . . .
C013 C 0.6652(4) 0.8309(9) 0.3269(3) 0.0318(17) Uani 1 1 d . . . . .
H01C H 0.632931 0.851951 0.335813 0.038 Uiso 1 1 calc R U . . .
H01D H 0.679012 0.924774 0.319244 0.038 Uiso 1 1 calc R U . . .
F014 F 0.924(2) 0.771(6) 0.455(3) 0.066(12) Uani 0.114(16) 1 d D . P A 1
C015 C 0.5338(4) 0.4515(10) 0.1559(3) 0.0352(18) Uani 1 1 d . . . . .
H01E H 0.571946 0.426459 0.157819 0.042 Uiso 1 1 calc R U . . .
H01F H 0.503908 0.466759 0.114039 0.042 Uiso 1 1 calc R U . . .
C016 C 0.4824(4) 0.0919(9) 0.2267(4) 0.038(2) Uani 1 1 d . . . . .
H016 H 0.471628 0.011266 0.242275 0.046 Uiso 1 1 calc R U . . .
C017 C 0.7162(4) 0.7569(10) 0.3796(3) 0.0338(18) Uani 1 1 d . . . . .
C018 C 0.3779(4) 0.5925(10) 0.2098(4) 0.040(2) Uani 1 1 d . . . . .
H018 H 0.346798 0.541353 0.177808 0.048 Uiso 1 1 calc R U . . .
C019 C 0.4591(4) 0.2604(10) 0.1474(3) 0.0363(19) Uani 1 1 d . . . . .
H019 H 0.432494 0.294301 0.108833 0.044 Uiso 1 1 calc R U . . .
C01A C 0.3664(4) 0.7188(11) 0.2303(4) 0.0390(19) Uani 1 1 d . . . . .
C01B C 0.4429(4) 0.1470(10) 0.1705(4) 0.0363(18) Uani 1 1 d . . . . .
C01C C 0.5208(5) 0.7801(11) 0.1130(4) 0.043(2) Uani 1 1 d . . . . .
H01G H 0.502794 0.706538 0.081283 0.052 Uiso 1 1 calc R U . . .
H01H H 0.488894 0.822056 0.118891 0.052 Uiso 1 1 calc R U . . .
C01D C 0.4356(4) 0.5404(12) 0.2364(3) 0.0355(17) Uani 1 1 d . . . . .
H01I H 0.444243 0.452099 0.223079 0.043 Uiso 1 1 calc R U . . .
C01E C 0.6564(4) 0.1647(11) 0.4288(3) 0.040(2) Uani 1 1 d . . . . .
H01J H 0.631407 0.126320 0.390619 0.048 Uiso 1 1 calc R U . . .
C01F C 0.6255(5) 0.9352(11) 0.2010(4) 0.043(2) Uani 1 1 d . . . . .
H01K H 0.657664 0.893323 0.195567 0.052 Uiso 1 1 calc R U . . .
H01L H 0.643254 1.009223 0.232653 0.052 Uiso 1 1 calc R U . . .
C01G C 0.5146(4) 0.3269(9) 0.1802(3) 0.0321(17) Uani 1 1 d . . . . .
C01H C 0.5797(5) 1.0096(10) 0.1435(4) 0.047(2) Uani 1 1 d . . . . .
H01M H 0.550020 1.061428 0.150194 0.057 Uiso 1 1 calc R U . . .
H01N H 0.600051 1.082522 0.131676 0.057 Uiso 1 1 calc R U . . .
C01J C 0.7468(4) 0.1562(10) 0.5198(4) 0.0384(19) Uani 1 1 d . . . . .
C01K C 0.8160(4) 0.7602(13) 0.4595(4) 0.045(2) Uani 1 1 d D . . . .
C01L C 0.5902(4) 0.8254(10) 0.4606(4) 0.0353(18) Uani 1 1 d . . . . .
H01O H 0.620420 0.868647 0.451686 0.042 Uiso 1 1 calc R U . . .
C01M C 0.6742(4) 0.3361(10) 0.5062(3) 0.0337(18) Uani 1 1 d . . . . .
C01N C 0.8078(4) 0.6317(13) 0.4813(4) 0.045(2) Uani 1 1 d . . . . .
H01P H 0.839368 0.589799 0.515791 0.054 Uiso 1 1 calc R U . . .
C01O C 0.5377(4) 0.1579(10) 0.2590(4) 0.039(2) Uani 1 1 d . . . . .
H01Q H 0.564615 0.121462 0.296978 0.047 Uiso 1 1 calc R U . . .
C01P C 0.8497(5) 0.1539(11) 0.5575(4) 0.046(2) Uani 1 1 d . . . . .
C01Q C 0.7721(4) 0.8244(12) 0.4098(4) 0.040(2) Uani 1 1 d . . . . .
H01R H 0.779346 0.913396 0.395768 0.048 Uiso 1 1 calc R U . . .
C01R C 0.5486(5) 0.8998(12) 0.0946(4) 0.048(2) Uani 1 1 d . . . . .
H01S H 0.577395 0.856692 0.084412 0.058 Uiso 1 1 calc R U . . .
H01T H 0.517338 0.949504 0.059195 0.058 Uiso 1 1 calc R U . . .
C01S C 0.6047(5) 1.0238(12) 0.5345(4) 0.052(3) Uani 1 1 d . . . . .
H01U H 0.634890 1.077503 0.529142 0.062 Uiso 1 1 calc R U . . .
H01V H 0.582623 1.095371 0.544705 0.062 Uiso 1 1 calc R U . . .
C01T C 0.6668(5) 0.7977(12) 0.5677(4) 0.047(2) Uani 1 1 d . . . . .
H01W H 0.697639 0.843357 0.561046 0.057 Uiso 1 1 calc R U . . .
H01X H 0.686406 0.727178 0.600404 0.057 Uiso 1 1 calc R U . . .
C01U C 0.5616(5) 0.9478(13) 0.4767(4) 0.049(2) Uani 1 1 d . . . . .
H01Y H 0.527978 0.907864 0.480199 0.059 Uiso 1 1 calc R U . . .
H H 0.545567 1.020740 0.444634 0.059 Uiso 1 1 calc R U . . .
C01V C 0.7291(4) 0.2695(11) 0.5418(4) 0.0393(19) Uani 1 1 d . . . . .
H01Z H 0.753868 0.302519 0.580957 0.047 Uiso 1 1 calc R U . . .
C01W C 0.7113(4) 0.1010(11) 0.4644(4) 0.041(2) Uani 1 1 d . . . . .
H01 H 0.724088 0.020386 0.450671 0.049 Uiso 1 1 calc R U . . .
C01X C 0.5173(4) 0.8300(11) 0.3536(4) 0.041(2) Uani 1 1 d . . . . .
H1 H 0.547094 0.859753 0.342347 0.050 Uiso 1 1 calc R U . . .
HA H 0.500696 0.919502 0.361166 0.050 Uiso 1 1 calc R U . . .
C01Y C 0.7508(4) 0.2888(14) 0.3572(4) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.748911 0.388515 0.342836 0.079 Uiso 1 1 calc R U . . .
HB H 0.791048 0.250369 0.372262 0.079 Uiso 1 1 calc R U . . .
HC H 0.740759 0.289294 0.388772 0.079 Uiso 1 1 calc R U . . .
C01Z C 0.2713(5) 0.7347(18) 0.2210(5) 0.064(3) Uani 1 1 d . . . . .
C020 C 0.3426(4) 0.1426(11) 0.1420(4) 0.045(2) Uani 1 1 d . . . . .
C021 C 0.6353(6) 0.9158(13) 0.5842(4) 0.056(3) Uani 1 1 d . . . . .
H02A H 0.605734 0.869706 0.592648 0.068 Uiso 1 1 calc R U . . .
H02B H 0.664707 0.967375 0.620134 0.068 Uiso 1 1 calc R U . . .
C022 C 0.900(2) 0.885(6) 0.465(2) 0.057(10) Uani 0.114(16) 1 d D . P A 1
C023 C 0.7082(7) 0.4823(16) 0.2159(7) 0.073(4) Uani 1 1 d . . . . .
H02C H 0.679984 0.504420 0.174636 0.109 Uiso 1 1 calc R U . . .
H02D H 0.688329 0.425165 0.232822 0.109 Uiso 1 1 calc R U . . .
H02E H 0.741488 0.426157 0.218132 0.109 Uiso 1 1 calc R U . . .
O1 O 0.4825(4) 0.267(2) 0.3999(6) 0.133(7) Uani 1 1 d D . . . .
H1A H 0.516597 0.240251 0.407789 0.199 Uiso 1 1 calc R U . . .
O2 O 0.4567(14) 0.522(4) 0.4208(15) 0.147(15) Uani 0.55(2) 1 d D U P B 1
H2A H 0.468804 0.438170 0.419655 0.221 Uiso 0.55(2) 1 calc DR U P B 1
C2 C 0.4000(8) 0.546(3) 0.3699(7) 0.056(5) Uani 0.55(2) 1 d D U P B 1
H2B H 0.402204 0.521539 0.334475 0.084 Uiso 0.55(2) 1 calc R U P B 1
H2C H 0.388518 0.648161 0.368271 0.084 Uiso 0.55(2) 1 calc R U P B 1
H2D H 0.370363 0.483354 0.372046 0.084 Uiso 0.55(2) 1 calc R U P B 1
C3 C 0.4412(7) 0.232(2) 0.3402(8) 0.102(6) Uani 1 1 d . . . . .
H3A H 0.462271 0.187295 0.321706 0.154 Uiso 1 1 calc R U . . .
H3B H 0.421414 0.321472 0.318840 0.154 Uiso 1 1 calc R U . . .
H3C H 0.411491 0.164016 0.338977 0.154 Uiso 1 1 calc R U . . .
O2A O 0.4505(11) 0.588(3) 0.4141(11) 0.067(7) Uani 0.45(2) 1 d D U P B -2
H2AA H 0.466441 0.604652 0.393342 0.100 Uiso 0.45(2) 1 calc R U P B -2
C2A C 0.4919(10) 0.541(4) 0.4677(10) 0.066(7) Uani 0.45(2) 1 d D U P B -2
H2AB H 0.531456 0.552056 0.471837 0.099 Uiso 0.45(2) 1 calc R U P B -2
H2AC H 0.484852 0.437912 0.472134 0.099 Uiso 0.45(2) 1 calc R U P B -2
H2AD H 0.489608 0.598362 0.498181 0.099 Uiso 0.45(2) 1 calc R U P B -2
O3 O 0.8717(4) 0.8347(14) 0.4932(4) 0.057(3) Uani 0.886(16) 1 d D . P A 2
C0 C 0.9121(5) 0.806(2) 0.4786(5) 0.069(3) Uani 0.886(16) 1 d D . P A 2
F00L F 0.8960(4) 0.8404(12) 0.4224(3) 0.068(3) Uani 0.886(16) 1 d D . P A 2
F0 F 0.9579(5) 0.896(2) 0.5114(5) 0.134(6) Uani 0.886(16) 1 d D . P A 2
F1 F 0.9306(4) 0.6716(17) 0.4856(4) 0.101(3) Uani 0.886(16) 1 d D . P 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
Zn01 Zn02 3.1539(13) . ?
Zn01 O003 2.088(5) . ?
Zn01 O004 2.002(5) . ?
Zn01 O005 1.981(6) . ?
Zn01 N00F 2.132(7) . ?
Zn01 N00L 2.190(6) . ?
Zn02 O003 1.995(5) . ?
Zn02 O004 2.086(5) . ?
Zn02 O00B 1.966(6) . ?
Zn02 N00J 2.194(7) . ?
Zn02 N00O 2.126(8) . ?
O003 C00V 1.339(10) . ?
O004 C00U 1.362(10) . ?
O005 C00Q 1.354(10) . ?
F006 C01P 1.327(11) . ?
F007 C020 1.326(13) . ?
F008 C020 1.338(11) . ?
O009 C01J 1.430(11) . ?
O009 C01P 1.339(13) . ?
F00A C01P 1.330(12) . ?
O00B C00X 1.352(11) . ?
F00C C01P 1.329(13) . ?
O00D C01B 1.419(11) . ?
O00D C020 1.338(13) . ?
F00E C020 1.322(12) . ?
N00F H00F 1.0000 . ?
N00F C00W 1.491(11) . ?
N00F C013 1.469(10) . ?
O00G C01K 1.45(3) . ?
O00G C022 1.30(3) . ?
O00H C01A 1.433(10) . ?
O00H C01Z 1.339(16) . ?
F00I C01Z 1.334(13) . ?
N00J H00J 1.0000 . ?
N00J C00T 1.474(12) . ?
N00J C010 1.474(12) . ?
F00K C022 1.36(3) . ?
N00L H00L 1.0000 . ?
N00L C00S 1.484(11) . ?
N00L C015 1.469(11) . ?
F00M C01Z 1.300(17) . ?
O00N H00N 0.8400 . ?
O00N C023 1.330(16) . ?
N00O H00O 1.0000 . ?
N00O C01L 1.495(11) . ?
N00O C01X 1.477(11) . ?
O00P H00P 0.8400 . ?
O00P C01Y 1.387(13) . ?
C00Q C01G 1.417(11) . ?
C00Q C01O 1.375(13) . ?
F00R C01Z 1.319(13) . ?
C00S H00S 1.0000 . ?
C00S C00W 1.522(12) . ?
C00S C01C 1.533(12) . ?
C00T H00T 1.0000 . ?
C00T C01L 1.535(13) . ?
C00T C01T 1.534(13) . ?
C00U C00Z 1.401(13) . ?
C00U C01D 1.402(12) . ?
C00V C00Y 1.428(12) . ?
C00V C017 1.387(13) . ?
C00W H00W 1.0000 . ?
C00W C01F 1.510(13) . ?
C00X C01E 1.372(14) . ?
C00X C01M 1.431(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C01N 1.385(14) . ?
C00Z C012 1.388(12) . ?
C00Z C01X 1.509(12) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C01M 1.497(13) . ?
F011 C022 1.37(3) . ?
C012 H012 0.9500 . ?
C012 C01A 1.379(13) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C013 C017 1.521(12) . ?
F014 C022 1.30(3) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C015 C01G 1.506(13) . ?
C016 H016 0.9500 . ?
C016 C01B 1.406(13) . ?
C016 C01O 1.392(13) . ?
C017 C01Q 1.406(12) . ?
C018 H018 0.9500 . ?
C018 C01A 1.370(14) . ?
C018 C01D 1.387(12) . ?
C019 H019 0.9500 . ?
C019 C01B 1.368(13) . ?
C019 C01G 1.399(12) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01C C01R 1.514(15) . ?
C01D H01I 0.9500 . ?
C01E H01J 0.9500 . ?
C01E C01W 1.387(13) . ?
C01F H01K 0.9900 . ?
C01F H01L 0.9900 . ?
C01F C01H 1.541(14) . ?
C01H H01M 0.9900 . ?
C01H H01N 0.9900 . ?
C01H C01R 1.510(14) . ?
C01J C01V 1.371(14) . ?
C01J C01W 1.373(13) . ?
C01K C01N 1.369(16) . ?
C01K C01Q 1.368(14) . ?
C01K O3 1.440(11) . ?
C01L H01O 1.0000 . ?
C01L C01U 1.514(14) . ?
C01M C01V 1.398(12) . ?
C01N H01P 0.9500 . ?
C01O H01Q 0.9500 . ?
C01Q H01R 0.9500 . ?
C01R H01S 0.9900 . ?
C01R H01T 0.9900 . ?
C01S H01U 0.9900 . ?
C01S H01V 0.9900 . ?
C01S C01U 1.532(14) . ?
C01S C021 1.511(15) . ?
C01T H01W 0.9900 . ?
C01T H01X 0.9900 . ?
C01T C021 1.539(15) . ?
C01U H01Y 0.9900 . ?
C01U H 0.9900 . ?
C01V H01Z 0.9500 . ?
C01W H01 0.9500 . ?
C01X H1 0.9900 . ?
C01X HA 0.9900 . ?
C01Y H2 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 0.9800 . ?
C021 H02A 0.9900 . ?
C021 H02B 0.9900 . ?
C023 H02C 0.9800 . ?
C023 H02D 0.9800 . ?
C023 H02E 0.9800 . ?
O1 H1A 0.8400 . ?
O1 C3 1.43(2) . ?
O2 H2A 0.8400 . ?
O2 C2 1.43(2) . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O2A H2AA 0.8400 . ?
O2A C2A 1.35(3) . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C2A H2AD 0.9800 . ?
O3 C0 1.305(15) . ?
C0 F00L 1.352(15) . ?
C0 F0 1.347(16) . ?
C0 F1 1.30(2) . ?

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
O003 Zn01 Zn02 38.37(14) . . ?
O003 Zn01 N00F 89.5(3) . . ?
O003 Zn01 N00L 167.9(3) . . ?
O004 Zn01 Zn02 40.48(14) . . ?
O004 Zn01 O003 78.5(2) . . ?
O004 Zn01 N00F 120.8(3) . . ?
O004 Zn01 N00L 98.6(3) . . ?
O005 Zn01 Zn02 104.46(18) . . ?
O005 Zn01 O003 100.8(3) . . ?
O005 Zn01 O004 108.1(3) . . ?
O005 Zn01 N00F 131.1(3) . . ?
O005 Zn01 N00L 91.3(2) . . ?
N00F Zn01 Zn02 112.27(18) . . ?
N00F Zn01 N00L 81.8(3) . . ?
N00L Zn01 Zn02 138.9(2) . . ?
O003 Zn02 Zn01 40.52(14) . . ?
O003 Zn02 O004 78.7(2) . . ?
O003 Zn02 N00J 100.4(3) . . ?
O003 Zn02 N00O 124.5(3) . . ?
O004 Zn02 Zn01 38.54(15) . . ?
O004 Zn02 N00J 167.3(3) . . ?
O004 Zn02 N00O 88.8(3) . . ?
O00B Zn02 Zn01 101.76(18) . . ?
O00B Zn02 O003 104.1(3) . . ?
O00B Zn02 O004 100.6(3) . . ?
O00B Zn02 N00J 92.0(3) . . ?
O00B Zn02 N00O 131.4(3) . . ?
N00J Zn02 Zn01 140.5(2) . . ?
N00O Zn02 Zn01 113.79(19) . . ?
N00O Zn02 N00J 81.3(3) . . ?
Zn02 O003 Zn01 101.1(2) . . ?
C00V O003 Zn01 123.4(5) . . ?
C00V O003 Zn02 128.8(5) . . ?
Zn01 O004 Zn02 101.0(2) . . ?
C00U O004 Zn01 134.1(5) . . ?
C00U O004 Zn02 122.4(5) . . ?
C00Q O005 Zn01 112.7(5) . . ?
C01P O009 C01J 115.5(7) . . ?
C00X O00B Zn02 113.8(5) . . ?
C020 O00D C01B 114.7(7) . . ?
Zn01 N00F H00F 108.6 . . ?
C00W N00F Zn01 107.1(5) . . ?
C00W N00F H00F 108.6 . . ?
C013 N00F Zn01 110.7(5) . . ?
C013 N00F H00F 108.6 . . ?
C013 N00F C00W 113.2(6) . . ?
C022 O00G C01K 122(3) . . ?
C01Z O00H C01A 116.4(9) . . ?
Zn02 N00J H00J 108.6 . . ?
C00T N00J Zn02 108.7(5) . . ?
C00T N00J H00J 108.6 . . ?
C010 N00J Zn02 109.5(5) . . ?
C010 N00J H00J 108.6 . . ?
C010 N00J C00T 112.6(7) . . ?
Zn01 N00L H00L 108.7 . . ?
C00S N00L Zn01 108.2(5) . . ?
C00S N00L H00L 108.7 . . ?
C015 N00L Zn01 110.5(5) . . ?
C015 N00L H00L 108.7 . . ?
C015 N00L C00S 112.1(6) . . ?
C023 O00N H00N 109.5 . . ?
Zn02 N00O H00O 107.6 . . ?
C01L N00O Zn02 107.1(5) . . ?
C01L N00O H00O 107.6 . . ?
C01X N00O Zn02 113.1(6) . . ?
C01X N00O H00O 107.6 . . ?
C01X N00O C01L 113.5(7) . . ?
C01Y O00P H00P 109.5 . . ?
O005 C00Q C01G 119.7(8) . . ?
O005 C00Q C01O 121.4(7) . . ?
C01O C00Q C01G 119.0(8) . . ?
N00L C00S H00S 107.5 . . ?
N00L C00S C00W 110.1(6) . . ?
N00L C00S C01C 112.8(8) . . ?
C00W C00S H00S 107.5 . . ?
C00W C00S C01C 111.3(7) . . ?
C01C C00S H00S 107.5 . . ?
N00J C00T H00T 107.3 . . ?
N00J C00T C01L 110.3(7) . . ?
N00J C00T C01T 113.8(8) . . ?
C01L C00T H00T 107.3 . . ?
C01T C00T H00T 107.3 . . ?
C01T C00T C01L 110.5(8) . . ?
O004 C00U C00Z 119.4(8) . . ?
O004 C00U C01D 120.5(8) . . ?
C00Z C00U C01D 120.1(8) . . ?
O003 C00V C00Y 119.6(8) . . ?
O003 C00V C017 121.5(7) . . ?
C017 C00V C00Y 118.9(8) . . ?
N00F C00W C00S 109.5(7) . . ?
N00F C00W H00W 108.1 . . ?
N00F C00W C01F 112.8(8) . . ?
C00S C00W H00W 108.1 . . ?
C01F C00W C00S 110.2(7) . . ?
C01F C00W H00W 108.1 . . ?
O00B C00X C01E 121.9(7) . . ?
O00B C00X C01M 118.8(8) . . ?
C01E C00X C01M 119.3(8) . . ?
C00V C00Y H00Y 120.0 . . ?
C01N C00Y C00V 120.0(10) . . ?
C01N C00Y H00Y 120.0 . . ?
C00U C00Z C01X 120.1(8) . . ?
C012 C00Z C00U 119.1(8) . . ?
C012 C00Z C01X 120.8(8) . . ?
N00J C010 H01A 109.2 . . ?
N00J C010 H01B 109.2 . . ?
N00J C010 C01M 112.0(7) . . ?
H01A C010 H01B 107.9 . . ?
C01M C010 H01A 109.2 . . ?
C01M C010 H01B 109.2 . . ?
C00Z C012 H012 120.2 . . ?
C01A C012 C00Z 119.6(8) . . ?
C01A C012 H012 120.2 . . ?
N00F C013 H01C 109.3 . . ?
N00F C013 H01D 109.3 . . ?
N00F C013 C017 111.6(7) . . ?
H01C C013 H01D 108.0 . . ?
C017 C013 H01C 109.3 . . ?
C017 C013 H01D 109.3 . . ?
N00L C015 H01E 109.3 . . ?
N00L C015 H01F 109.3 . . ?
N00L C015 C01G 111.6(7) . . ?
H01E C015 H01F 108.0 . . ?
C01G C015 H01E 109.3 . . ?
C01G C015 H01F 109.3 . . ?
C01B C016 H016 120.7 . . ?
C01O C016 H016 120.7 . . ?
C01O C016 C01B 118.6(8) . . ?
C00V C017 C013 119.3(8) . . ?
C00V C017 C01Q 120.0(8) . . ?
C01Q C017 C013 120.5(8) . . ?
C01A C018 H018 120.5 . . ?
C01A C018 C01D 118.9(8) . . ?
C01D C018 H018 120.5 . . ?
C01B C019 H019 119.8 . . ?
C01B C019 C01G 120.5(8) . . ?
C01G C019 H019 119.8 . . ?
C012 C01A O00H 118.6(8) . . ?
C018 C01A O00H 119.0(8) . . ?
C018 C01A C012 122.4(8) . . ?
C016 C01B O00D 118.9(8) . . ?
C019 C01B O00D 120.4(8) . . ?
C019 C01B C016 120.7(8) . . ?
C00S C01C H01G 109.3 . . ?
C00S C01C H01H 109.3 . . ?
H01G C01C H01H 108.0 . . ?
C01R C01C C00S 111.6(8) . . ?
C01R C01C H01G 109.3 . . ?
C01R C01C H01H 109.3 . . ?
C00U C01D H01I 120.0 . . ?
C018 C01D C00U 120.0(9) . . ?
C018 C01D H01I 120.0 . . ?
C00X C01E H01J 119.4 . . ?
C00X C01E C01W 121.2(8) . . ?
C01W C01E H01J 119.4 . . ?
C00W C01F H01K 109.2 . . ?
C00W C01F H01L 109.2 . . ?
C00W C01F C01H 112.0(9) . . ?
H01K C01F H01L 107.9 . . ?
C01H C01F H01K 109.2 . . ?
C01H C01F H01L 109.2 . . ?
C00Q C01G C015 118.8(7) . . ?
C019 C01G C00Q 119.5(8) . . ?
C019 C01G C015 121.7(7) . . ?
C01F C01H H01M 109.4 . . ?
C01F C01H H01N 109.4 . . ?
H01M C01H H01N 108.0 . . ?
C01R C01H C01F 111.4(8) . . ?
C01R C01H H01M 109.4 . . ?
C01R C01H H01N 109.4 . . ?
C01V C01J O009 119.5(8) . . ?
C01V C01J C01W 122.2(8) . . ?
C01W C01J O009 118.2(8) . . ?
C01N C01K O00G 129(4) . . ?
C01N C01K O3 117.9(9) . . ?
C01Q C01K O00G 108(4) . . ?
C01Q C01K C01N 122.6(8) . . ?
C01Q C01K O3 119.3(10) . . ?
N00O C01L C00T 108.0(7) . . ?
N00O C01L H01O 108.4 . . ?
N00O C01L C01U 112.6(8) . . ?
C00T C01L H01O 108.4 . . ?
C01U C01L C00T 111.0(7) . . ?
C01U C01L H01O 108.4 . . ?
C00X C01M C010 119.3(8) . . ?
C01V C01M C00X 118.9(8) . . ?
C01V C01M C010 121.9(7) . . ?
C00Y C01N H01P 120.4 . . ?
C01K C01N C00Y 119.2(9) . . ?
C01K C01N H01P 120.4 . . ?
C00Q C01O C016 121.8(8) . . ?
C00Q C01O H01Q 119.1 . . ?
C016 C01O H01Q 119.1 . . ?
F006 C01P O009 108.2(8) . . ?
F006 C01P F00A 107.8(8) . . ?
F006 C01P F00C 108.0(9) . . ?
F00A C01P O009 113.3(9) . . ?
F00C C01P O009 112.6(8) . . ?
F00C C01P F00A 106.6(9) . . ?
C017 C01Q H01R 120.4 . . ?
C01K C01Q C017 119.1(9) . . ?
C01K C01Q H01R 120.4 . . ?
C01C C01R H01S 109.5 . . ?
C01C C01R H01T 109.5 . . ?
C01H C01R C01C 110.7(8) . . ?
C01H C01R H01S 109.5 . . ?
C01H C01R H01T 109.5 . . ?
H01S C01R H01T 108.1 . . ?
H01U C01S H01V 108.0 . . ?
C01U C01S H01U 109.3 . . ?
C01U C01S H01V 109.3 . . ?
C021 C01S H01U 109.3 . . ?
C021 C01S H01V 109.3 . . ?
C021 C01S C01U 111.6(10) . . ?
C00T C01T H01W 109.6 . . ?
C00T C01T H01X 109.6 . . ?
C00T C01T C021 110.2(9) . . ?
H01W C01T H01X 108.1 . . ?
C021 C01T H01W 109.6 . . ?
C021 C01T H01X 109.6 . . ?
C01L C01U C01S 113.1(9) . . ?
C01L C01U H01Y 109.0 . . ?
C01L C01U H 109.0 . . ?
C01S C01U H01Y 109.0 . . ?
C01S C01U H 109.0 . . ?
H01Y C01U H 107.8 . . ?
C01J C01V C01M 119.4(8) . . ?
C01J C01V H01Z 120.3 . . ?
C01M C01V H01Z 120.3 . . ?
C01E C01W H01 120.5 . . ?
C01J C01W C01E 119.0(9) . . ?
C01J C01W H01 120.5 . . ?
N00O C01X C00Z 111.3(7) . . ?
N00O C01X H1 109.4 . . ?
N00O C01X HA 109.4 . . ?
C00Z C01X H1 109.4 . . ?
C00Z C01X HA 109.4 . . ?
H1 C01X HA 108.0 . . ?
O00P C01Y H2 109.5 . . ?
O00P C01Y HB 109.5 . . ?
O00P C01Y HC 109.5 . . ?
H2 C01Y HB 109.5 . . ?
H2 C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?
F00I C01Z O00H 107.8(12) . . ?
F00M C01Z O00H 113.6(10) . . ?
F00M C01Z F00I 107.9(11) . . ?
F00M C01Z F00R 107.7(13) . . ?
F00R C01Z O00H 112.2(11) . . ?
F00R C01Z F00I 107.5(10) . . ?
F007 C020 F008 107.0(8) . . ?
F007 C020 O00D 113.7(9) . . ?
O00D C020 F008 107.4(8) . . ?
F00E C020 F007 106.9(9) . . ?
F00E C020 F008 108.2(9) . . ?
F00E C020 O00D 113.3(8) . . ?
C01S C021 C01T 110.2(8) . . ?
C01S C021 H02A 109.6 . . ?
C01S C021 H02B 109.6 . . ?
C01T C021 H02A 109.6 . . ?
C01T C021 H02B 109.6 . . ?
H02A C021 H02B 108.1 . . ?
O00G C022 F00K 116(4) . . ?
O00G C022 F011 107(3) . . ?
O00G C022 F014 117(4) . . ?
F00K C022 F011 103(3) . . ?
F014 C022 F00K 108(4) . . ?
F014 C022 F011 106(4) . . ?
O00N C023 H02C 109.5 . . ?
O00N C023 H02D 109.5 . . ?
O00N C023 H02E 109.5 . . ?
H02C C023 H02D 109.5 . . ?
H02C C023 H02E 109.5 . . ?
H02D C023 H02E 109.5 . . ?
C3 O1 H1A 109.5 . . ?
C2 O2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
O2 C2 H2D 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2A O2A H2AA 109.5 . . ?
O2A C2A H2AB 109.5 . . ?
O2A C2A H2AC 109.5 . . ?
O2A C2A H2AD 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
H2AB C2A H2AD 109.5 . . ?
H2AC C2A H2AD 109.5 . . ?
C0 O3 C01K 115.6(9) . . ?
O3 C0 F00L 113.8(13) . . ?
O3 C0 F0 105.7(12) . . ?
F0 C0 F00L 104.5(14) . . ?
F1 C0 O3 116.5(15) . . ?
F1 C0 F00L 105.7(12) . . ?
F1 C0 F0 110.0(14) . . ?

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
Zn01 O003 C00V C00Y -140.4(7) . . . . ?
Zn01 O003 C00V C017 40.3(10) . . . . ?
Zn01 O004 C00U C00Z -112.2(9) . . . . ?
Zn01 O004 C00U C01D 69.2(12) . . . . ?
Zn01 O005 C00Q C01G 58.3(9) . . . . ?
Zn01 O005 C00Q C01O -120.2(8) . . . . ?
Zn01 N00F C00W C00S -45.8(8) . . . . ?
Zn01 N00F C00W C01F -168.9(6) . . . . ?
Zn01 N00F C013 C017 68.1(8) . . . . ?
Zn01 N00L C00S C00W -33.2(8) . . . . ?
Zn01 N00L C00S C01C -158.2(6) . . . . ?
Zn01 N00L C015 C01G 52.4(8) . . . . ?
Zn02 O003 C00V C00Y 73.9(10) . . . . ?
Zn02 O003 C00V C017 -105.4(8) . . . . ?
Zn02 O004 C00U C00Z 46.0(11) . . . . ?
Zn02 O004 C00U C01D -132.6(7) . . . . ?
Zn02 O00B C00X C01E -122.0(8) . . . . ?
Zn02 O00B C00X C01M 58.8(9) . . . . ?
Zn02 N00J C00T C01L -31.4(9) . . . . ?
Zn02 N00J C00T C01T -156.4(7) . . . . ?
Zn02 N00J C010 C01M 54.1(8) . . . . ?
Zn02 N00O C01L C00T -48.4(8) . . . . ?
Zn02 N00O C01L C01U -171.2(6) . . . . ?
Zn02 N00O C01X C00Z 64.9(9) . . . . ?
O003 C00V C00Y C01N -177.6(8) . . . . ?
O003 C00V C017 C013 2.8(12) . . . . ?
O003 C00V C017 C01Q 177.4(8) . . . . ?
O004 C00U C00Z C012 179.8(8) . . . . ?
O004 C00U C00Z C01X 1.6(12) . . . . ?
O004 C00U C01D C018 -179.4(8) . . . . ?
O005 C00Q C01G C015 3.4(12) . . . . ?
O005 C00Q C01G C019 -177.9(8) . . . . ?
O005 C00Q C01O C016 177.4(8) . . . . ?
O009 C01J C01V C01M 179.9(8) . . . . ?
O009 C01J C01W C01E 179.3(8) . . . . ?
O00B C00X C01E C01W 178.3(9) . . . . ?
O00B C00X C01M C010 1.0(13) . . . . ?
O00B C00X C01M C01V -179.2(8) . . . . ?
N00F C00W C01F C01H 178.0(7) . . . . ?
N00F C013 C017 C00V -63.4(10) . . . . ?
N00F C013 C017 C01Q 122.0(8) . . . . ?
O00G C01K C01N C00Y 169(3) . . . . ?
O00G C01K C01Q C017 -171(2) . . . . ?
N00J C00T C01L N00O 54.2(10) . . . . ?
N00J C00T C01L C01U 178.0(8) . . . . ?
N00J C00T C01T C021 -176.5(8) . . . . ?
N00J C010 C01M C00X -65.5(11) . . . . ?
N00J C010 C01M C01V 114.7(9) . . . . ?
N00L C00S C00W N00F 54.0(9) . . . . ?
N00L C00S C00W C01F 178.6(7) . . . . ?
N00L C00S C01C C01R -179.4(7) . . . . ?
N00L C015 C01G C00Q -66.7(10) . . . . ?
N00L C015 C01G C019 114.6(9) . . . . ?
N00O C01L C01U C01S 173.6(8) . . . . ?
C00S N00L C015 C01G 173.2(7) . . . . ?
C00S C00W C01F C01H 55.2(10) . . . . ?
C00S C01C C01R C01H -55.6(12) . . . . ?
C00T N00J C010 C01M 175.2(7) . . . . ?
C00T C01L C01U C01S 52.5(12) . . . . ?
C00T C01T C021 C01S -58.8(13) . . . . ?
C00U C00Z C012 C01A 0.2(14) . . . . ?
C00U C00Z C01X N00O -62.2(11) . . . . ?
C00V C00Y C01N C01K -0.5(13) . . . . ?
C00V C017 C01Q C01K 0.9(13) . . . . ?
C00W N00F C013 C017 -171.7(7) . . . . ?
C00W C00S C01C C01R 56.3(11) . . . . ?
C00W C01F C01H C01R -55.5(12) . . . . ?
C00X C01E C01W C01J 0.8(15) . . . . ?
C00X C01M C01V C01J 1.0(13) . . . . ?
C00Y C00V C017 C013 -176.4(7) . . . . ?
C00Y C00V C017 C01Q -1.9(12) . . . . ?
C00Z C00U C01D C018 2.0(13) . . . . ?
C00Z C012 C01A O00H -176.1(9) . . . . ?
C00Z C012 C01A C018 0.8(15) . . . . ?
C010 N00J C00T C01L -153.0(7) . . . . ?
C010 N00J C00T C01T 82.1(10) . . . . ?
C010 C01M C01V C01J -179.2(9) . . . . ?
C012 C00Z C01X N00O 119.7(9) . . . . ?
C013 N00F C00W C00S -168.1(7) . . . . ?
C013 N00F C00W C01F 68.8(9) . . . . ?
C013 C017 C01Q C01K 175.4(8) . . . . ?
C015 N00L C00S C00W -155.2(7) . . . . ?
C015 N00L C00S C01C 79.8(9) . . . . ?
C017 C00V C00Y C01N 1.7(13) . . . . ?
C01A O00H C01Z F00I -177.6(9) . . . . ?
C01A O00H C01Z F00M -58.1(12) . . . . ?
C01A O00H C01Z F00R 64.3(15) . . . . ?
C01A C018 C01D C00U -1.0(14) . . . . ?
C01B O00D C020 F007 61.1(10) . . . . ?
C01B O00D C020 F008 179.4(7) . . . . ?
C01B O00D C020 F00E -61.2(11) . . . . ?
C01B C016 C01O C00Q -0.2(14) . . . . ?
C01B C019 C01G C00Q 1.0(13) . . . . ?
C01B C019 C01G C015 179.7(8) . . . . ?
C01C C00S C00W N00F 179.8(7) . . . . ?
C01C C00S C00W C01F -55.6(10) . . . . ?
C01D C00U C00Z C012 -1.6(13) . . . . ?
C01D C00U C00Z C01X -179.7(8) . . . . ?
C01D C018 C01A O00H 176.5(9) . . . . ?
C01D C018 C01A C012 -0.4(15) . . . . ?
C01E C00X C01M C010 -178.2(9) . . . . ?
C01E C00X C01M C01V 1.6(13) . . . . ?
C01F C01H C01R C01C 54.8(13) . . . . ?
C01G C00Q C01O C016 -1.1(13) . . . . ?
C01G C019 C01B O00D -179.9(8) . . . . ?
C01G C019 C01B C016 -2.3(14) . . . . ?
C01J O009 C01P F006 -177.1(7) . . . . ?
C01J O009 C01P F00A 63.4(10) . . . . ?
C01J O009 C01P F00C -57.8(11) . . . . ?
C01K O00G C022 F00K 76(8) . . . . ?
C01K O00G C022 F011 -171(7) . . . . ?
C01K O00G C022 F014 -53(8) . . . . ?
C01K O3 C0 F00L 60(2) . . . . ?
C01K O3 C0 F0 174.5(14) . . . . ?
C01K O3 C0 F1 -62.9(15) . . . . ?
C01L N00O C01X C00Z -172.8(7) . . . . ?
C01L C00T C01T C021 58.6(11) . . . . ?
C01M C00X C01E C01W -2.5(14) . . . . ?
C01N C01K C01Q C017 0.4(14) . . . . ?
C01N C01K O3 C0 93.7(15) . . . . ?
C01O C00Q C01G C015 -178.1(8) . . . . ?
C01O C00Q C01G C019 0.7(12) . . . . ?
C01O C016 C01B O00D 179.5(8) . . . . ?
C01O C016 C01B C019 1.8(14) . . . . ?
C01P O009 C01J C01V -84.1(11) . . . . ?
C01P O009 C01J C01W 98.5(11) . . . . ?
C01Q C01K C01N C00Y -0.5(14) . . . . ?
C01Q C01K O3 C0 -90.7(16) . . . . ?
C01T C00T C01L N00O -179.1(7) . . . . ?
C01T C00T C01L C01U -55.2(11) . . . . ?
C01U C01S C021 C01T 55.5(14) . . . . ?
C01V C01J C01W C01E 2.0(15) . . . . ?
C01W C01J C01V C01M -2.8(15) . . . . ?
C01X N00O C01L C00T -174.0(7) . . . . ?
C01X N00O C01L C01U 63.2(10) . . . . ?
C01X C00Z C012 C01A 178.4(9) . . . . ?
C01Z O00H C01A C012 -91.4(12) . . . . ?
C01Z O00H C01A C018 91.6(12) . . . . ?
C020 O00D C01B C016 95.0(10) . . . . ?
C020 O00D C01B C019 -87.3(11) . . . . ?
C021 C01S C01U C01L -53.2(13) . . . . ?
C022 O00G C01K C01N 115(6) . . . . ?
C022 O00G C01K C01Q -74(7) . . . . ?
O3 C01K C01N C00Y 175.0(9) . . . . ?
O3 C01K C01Q C017 -175.0(8) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id NBE806
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.222
_oxdiff_exptl_absorpt_empirical_full_min 0.141
####################################################################### 
# 
# 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_2SS
_database_code_depnum_ccdc_archive 'CCDC 2231663'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 F4 N4 O4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C40 H48 F4 N4 O6 Zn2'
_chemical_formula_weight         887.56
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N F'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.12372(16)
_cell_length_b                   10.6734(2)
_cell_length_c                   12.4777(3)
_cell_angle_alpha                64.9809(19)
_cell_angle_beta                 75.1697(17)
_cell_angle_gamma                78.0265(16)
_cell_volume                     941.64(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    26915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.9120
_cell_measurement_theta_min      4.7490
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31783
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.124
_diffrn_reflns_theta_max         67.124
_diffrn_reflns_theta_min         4.765
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00  67.00   1.00    1.00    --  -22.00  46.00  56.47  178
  2  ω   -111.00  67.00   1.00    1.00    --  -22.00  46.00  56.47  178
  3  ω   -123.00  55.00   1.00    1.00    --  -34.00  51.00-156.55  178
  4  ω   -131.00  47.00   1.00    1.00    --  -42.00  44.00 -85.10  178
  5  ω   -135.00  43.00   1.00    2.08    --  -46.00  58.00  24.75  178
  6  ω   -139.00  39.00   1.00    2.08    --  -50.00  55.00 171.11  178
  7  ω   -139.00  39.00   1.00    2.08    --  -50.00  55.00-123.39  178
  8  ω   -143.00  35.00   1.00    2.08    --  -54.00  60.00 -20.58  178
  9  ω   -147.00  31.00   1.00    2.08    --  -58.00  58.00  46.27  178
 10  ω   -159.00  19.00   1.00    2.08    --  -70.00  52.00 -44.20  178
 11  ω   -159.00  19.00   1.00    2.08    --  -70.00  55.00-119.82  178
 12  ω   -176.00   2.00   1.00    2.08    --  -87.00  59.00 162.49  178
 13  ω   -176.00   2.00   1.00    2.08    --  -87.00  59.00-145.31  178
 14  ω   -164.00   2.00   1.00    2.08    --  -87.00  60.00 149.58  166
 15  ω   -175.00-149.00   1.00    2.08    --  -87.00  10.00 -30.00   26
 16  ω    -30.00  -3.00   1.00    2.08    --  -87.00  60.00  42.05   27
 17  ω    -51.00   2.00   1.00    2.08    --  -87.00  60.00  30.21   53
 18  ω    -83.00  -1.00   1.00    2.08    --  -87.00  57.00 -55.78   82
 19  ω    -23.00   2.00   1.00    2.08    --  -87.00  60.00  53.77   25
 20  ω   -132.00-105.00   1.00    2.08    --  -87.00  10.00-180.00   27
 21  ω   -121.00   0.00   1.00    2.08    --  -87.00  60.00 -66.96  121
 22  ω   -108.00 -55.00   1.00    2.08    --  -87.00  58.00 101.32   53
 23  ω    -33.00   2.00   1.00    2.08    --  -87.00  58.00 101.32   35
 24  ω   -131.00 -70.00   1.00    2.08    --  -87.00  60.00  30.21   61
 25  ω    -54.00   2.00   1.00    2.08    --  -87.00  53.00-172.71   56
 26  ω   -176.00-150.00   1.00    2.08    --  -87.00  60.00  30.21   26
 27  ω    -25.00   1.00   1.00    2.08    --  -87.00  57.00 177.66   26
 28  ω    -67.00 -42.00   1.00    2.08    --  -87.00  59.00 135.61   25
 29  ω    -27.00   2.00   1.00    2.08    --  -87.00  60.00 -40.31   29
 30  ω    -53.00 -26.00   1.00    2.08    --  -87.00  57.00 177.66   27
 31  ω   -119.00 -75.00   1.00    2.08    --  -87.00  60.00 -40.31   44
 32  ω   -163.00-136.00   1.00    2.08    --  -87.00  60.00 -40.31   27
 33  ω   -175.00   1.00   1.00    2.08    --  -87.00  60.00  64.05  176
 34  ω    -24.00   2.00   1.00    2.08    --  -87.00  59.00 135.61   26
 35  ω   -111.00 -81.00   1.00    2.08    --  -87.00  53.00-172.71   30
 36  ω    -23.00   2.00   1.00    2.08    --  -87.00  59.00-121.40   25
 37  ω   -109.00 -75.00   1.00    2.08    --  -87.00  56.00   7.17   34
 38  ω    -55.00   2.00   1.00    2.08    --  -87.00  56.00   7.17   57
 39  ω    -77.00 -37.00   1.00    2.08    --  -87.00  60.00  42.05   40
 40  ω   -113.00 -84.00   1.00    2.08    --  -87.00  59.00-121.40   29
 41  ω   -176.00-150.00   1.00    2.08    --  -87.00  59.00-121.40   26
 42  ω    -87.00  -1.00   1.00    2.08    --  -87.00  10.00 -30.00   86
 43  ω    -65.00 -40.00   1.00    2.08    --  -87.00  60.00  53.77   25
 44  ω   -126.00   2.00   1.00    2.08    --  -87.00  58.00 117.10  128
 45  ω   -171.00   2.00   1.00    2.08    --  -87.00  58.00 -94.32  173
 46  ω   -117.00 -79.00   1.00    2.08    --  -87.00  59.00 -22.26   38
 47  ω    -56.00   2.00   1.00    2.08    --  -87.00  59.00 -22.26   58
 48  ω    -69.00   1.00   1.00    2.08    --  -87.00  59.00  85.62   70
 49  ω    -84.00  -4.00   1.00    2.08    --  -87.00  10.00-180.00   80
 50  ω   -167.00-138.00   1.00    2.08    --  -87.00  50.00-120.00   29
 51  ω   -113.00 -87.00   1.00    2.08    --  -87.00  50.00-120.00   26
 52  ω    -43.00   1.00   1.00    2.08    --  -87.00  50.00-120.00   44
 53  ω    -77.00 -50.00   1.00    2.08    --  -87.00  58.00  -3.80   27
 54  ω    -26.00   1.00   1.00    2.08    --  -87.00  58.00  -3.80   27
 55  ω   -145.00-118.00   1.00    2.08    --  -87.00  59.00  85.62   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0497353000
_diffrn_orient_matrix_UB_12      0.1422988000
_diffrn_orient_matrix_UB_13      -0.0960380000
_diffrn_orient_matrix_UB_21      0.1745960000
_diffrn_orient_matrix_UB_22      -0.0313435000
_diffrn_orient_matrix_UB_23      0.0386639000
_diffrn_orient_matrix_UB_31      0.0776289000
_diffrn_orient_matrix_UB_32      -0.0668528000
_diffrn_orient_matrix_UB_33      -0.0924084000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                6236
_reflns_number_total             6456
_reflns_odcompleteness_completeness 98.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6456
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.050
_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)+(0.1114P)²+0.6634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1386
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C8(H8), C13(H13), C28(H28), C33(H33)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C4(H4A), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24),
 C25(H25), 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 0.69031(7) 0.44165(6) 0.52038(6) 0.0180(2) Uani 1 1 d . . . . .
Zn2 Zn 0.31456(7) 0.55445(6) 0.47569(5) 0.0177(2) Uani 1 1 d . . . . .
F1 F 0.9094(6) 0.7017(5) 0.1416(4) 0.0322(11) Uani 1 1 d . . . . .
F2 F 0.4015(6) 0.8792(5) 0.4890(4) 0.0296(10) Uani 1 1 d . . . . .
F3 F 0.5716(6) 0.1082(5) 0.5177(4) 0.0293(10) Uani 1 1 d . . . . .
F4 F 0.1415(6) 0.3062(5) 0.8648(4) 0.0318(11) Uani 1 1 d . . . . .
O1 O 0.8470(6) 0.5540(6) 0.3810(5) 0.0209(11) Uani 1 1 d . . . . .
O2 O 0.5013(7) 0.6067(6) 0.5274(5) 0.0198(12) Uani 1 1 d . . . . .
O3 O 0.5002(7) 0.3861(6) 0.4738(5) 0.0189(12) Uani 1 1 d . . . . .
O4 O 0.1691(7) 0.4437(5) 0.6243(5) 0.0224(12) Uani 1 1 d . . . . .
N1 N 0.8483(9) 0.2496(7) 0.5409(7) 0.0217(15) Uani 1 1 d . . . . .
H1 H 0.813720 0.205270 0.494841 0.026 Uiso 1 1 calc R U . . .
N2 N 0.7070(8) 0.3849(6) 0.7015(6) 0.0220(13) Uani 1 1 d . . . . .
H2 H 0.768078 0.455240 0.704613 0.026 Uiso 1 1 calc R U . . .
N3 N 0.3471(7) 0.6323(6) 0.2863(5) 0.0199(13) Uani 1 1 d . . . . .
H3 H 0.262962 0.595543 0.263904 0.024 Uiso 1 1 calc R U . . .
N4 N 0.1375(8) 0.7404(7) 0.4516(7) 0.0206(15) Uani 1 1 d . . . . .
H4 H 0.180271 0.800144 0.480070 0.025 Uiso 1 1 calc R U . . .
C1 C 0.9955(9) 0.5712(8) 0.1868(7) 0.0241(16) Uani 1 1 d . . . . .
C2 C 1.1080(11) 0.5219(9) 0.1076(7) 0.0288(18) Uani 1 1 d . . . . .
H2A H 1.125474 0.576681 0.023466 0.035 Uiso 1 1 calc R U . . .
C3 C 1.1960(11) 0.3905(10) 0.1523(8) 0.0298(19) Uani 1 1 d . . . . .
H3A H 1.274636 0.353527 0.099168 0.036 Uiso 1 1 calc R U . . .
C4 C 1.1678(11) 0.3131(9) 0.2761(8) 0.0270(18) Uani 1 1 d . . . . .
H4A H 1.228873 0.223226 0.306792 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0524(10) 0.3641(8) 0.3561(8) 0.0208(16) Uani 1 1 d . . . . .
C6 C 0.9590(10) 0.4974(8) 0.3117(7) 0.0207(16) Uani 1 1 d . . . . .
C7 C 1.0289(10) 0.2795(9) 0.4902(7) 0.0225(17) Uani 1 1 d . . . . .
H7A H 1.105417 0.190989 0.506219 0.027 Uiso 1 1 calc R U . . .
H7B H 1.060559 0.331610 0.530047 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8087(9) 0.1603(7) 0.6731(6) 0.0230(15) Uani 1 1 d . . . . .
H8 H 0.689586 0.135198 0.692331 0.028 Uiso 1 1 calc R U . . .
C9 C 0.9276(11) 0.0263(9) 0.7118(8) 0.0296(19) Uani 1 1 d . . . . .
H9A H 1.046694 0.048303 0.693728 0.035 Uiso 1 1 calc R U . . .
H9B H 0.923132 -0.028388 0.665534 0.035 Uiso 1 1 calc R U . . .
C10 C 0.8772(13) -0.0602(9) 0.8464(9) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.760555 -0.087049 0.864084 0.041 Uiso 1 1 calc R U . . .
H10B H 0.957730 -0.146395 0.869846 0.041 Uiso 1 1 calc R U . . .
C11 C 0.8813(11) 0.0237(7) 0.9187(7) 0.0368(18) Uani 1 1 d . . . . .
H11A H 0.843802 -0.031426 1.005644 0.044 Uiso 1 1 calc R U . . .
H11B H 0.999920 0.043874 0.906067 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7645(11) 0.1589(8) 0.8801(7) 0.0313(17) Uani 1 1 d . . . . .
H12A H 0.772045 0.213451 0.925685 0.038 Uiso 1 1 calc R U . . .
H12B H 0.644511 0.138096 0.899709 0.038 Uiso 1 1 calc R U . . .
C13 C 0.8118(9) 0.2457(6) 0.7451(6) 0.0241(14) Uani 1 1 d . . . . .
H13 H 0.933211 0.264345 0.729161 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5251(10) 0.3986(8) 0.7655(7) 0.0241(16) Uani 1 1 d . . . . .
H14A H 0.517198 0.345218 0.853309 0.029 Uiso 1 1 calc R U . . .
H14B H 0.450908 0.360966 0.737079 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4666(9) 0.5513(9) 0.7395(7) 0.0237(17) Uani 1 1 d . . . . .
C16 C 0.4233(11) 0.5973(10) 0.8331(8) 0.0288(18) Uani 1 1 d . . . . .
H16 H 0.427641 0.531961 0.913042 0.035 Uiso 1 1 calc R U . . .
C17 C 0.3738(11) 0.7372(10) 0.8117(8) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.344375 0.767055 0.876612 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3675(11) 0.8331(10) 0.6952(9) 0.0313(19) Uani 1 1 d . . . . .
H18 H 0.334412 0.929194 0.678697 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4106(10) 0.7851(8) 0.6039(7) 0.0227(17) Uani 1 1 d . . . . .
C20 C 0.4604(9) 0.6454(8) 0.6209(7) 0.0184(15) Uani 1 1 d . . . . .
C21 C 0.5441(9) 0.3424(8) 0.3813(7) 0.0201(16) Uani 1 1 d . . . . .
C22 C 0.5794(10) 0.2020(8) 0.4011(8) 0.0242(17) Uani 1 1 d . . . . .
C23 C 0.6261(11) 0.1519(10) 0.3111(9) 0.0283(18) Uani 1 1 d . . . . .
H23 H 0.649406 0.054788 0.329642 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6380(12) 0.2464(11) 0.1934(9) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.670114 0.215030 0.129358 0.043 Uiso 1 1 calc R U . . .
C25 C 0.6031(11) 0.3873(10) 0.1690(8) 0.0296(19) Uani 1 1 d . . . . .
H25 H 0.611128 0.451581 0.087530 0.036 Uiso 1 1 calc R U . . .
C26 C 0.5562(9) 0.4379(9) 0.2605(7) 0.0211(16) Uani 1 1 d . . . . .
C27 C 0.5257(10) 0.5902(8) 0.2317(7) 0.0251(16) Uani 1 1 d . . . . .
H27A H 0.544361 0.641650 0.143204 0.030 Uiso 1 1 calc R U . . .
H27B H 0.609111 0.615698 0.262600 0.030 Uiso 1 1 calc R U . . .
C28 C 0.3075(8) 0.7865(6) 0.2465(6) 0.0226(14) Uani 1 1 d . . . . .
H28 H 0.397621 0.821843 0.264581 0.027 Uiso 1 1 calc R U . . .
C29 C 0.3043(10) 0.8635(8) 0.1108(7) 0.0291(16) Uani 1 1 d . . . . .
H29A H 0.417671 0.845110 0.063447 0.035 Uiso 1 1 calc R U . . .
H29B H 0.217835 0.828502 0.090225 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2605(10) 1.0202(8) 0.0783(7) 0.0381(18) Uani 1 1 d . . . . .
H30A H 0.352180 1.056012 0.092820 0.046 Uiso 1 1 calc R U . . .
H30B H 0.255458 1.067713 -0.008467 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0900(12) 1.0535(9) 0.1519(9) 0.035(2) Uani 1 1 d . . . . .
H31A H -0.003694 1.026927 0.131076 0.042 Uiso 1 1 calc R U . . .
H31B H 0.068948 1.154831 0.132367 0.042 Uiso 1 1 calc R U . . .
C32 C 0.0910(12) 0.9740(9) 0.2876(8) 0.0291(19) Uani 1 1 d . . . . .
H32A H 0.175458 1.009027 0.309886 0.035 Uiso 1 1 calc R U . . .
H32B H -0.023492 0.991631 0.334129 0.035 Uiso 1 1 calc R U . . .
C33 C 0.1361(9) 0.8176(7) 0.3205(6) 0.0221(15) Uani 1 1 d . . . . .
H33 H 0.046008 0.783797 0.301006 0.027 Uiso 1 1 calc R U . . .
C34 C -0.0370(10) 0.7086(9) 0.5229(7) 0.0231(17) Uani 1 1 d . . . . .
H34A H -0.082637 0.652124 0.493830 0.028 Uiso 1 1 calc R U . . .
H34B H -0.113850 0.796794 0.509836 0.028 Uiso 1 1 calc R U . . .
C35 C -0.0378(10) 0.6312(8) 0.6555(8) 0.0210(16) Uani 1 1 d . . . . .
C36 C -0.1482(11) 0.6799(9) 0.7385(8) 0.0267(18) Uani 1 1 d . . . . .
H36 H -0.216181 0.766868 0.709620 0.032 Uiso 1 1 calc R U . . .
C37 C -0.1626(11) 0.6069(9) 0.8605(8) 0.0296(18) Uani 1 1 d . . . . .
H37 H -0.239240 0.643377 0.914661 0.035 Uiso 1 1 calc R U . . .
C38 C -0.0645(10) 0.4795(8) 0.9045(7) 0.0261(17) Uani 1 1 d . . . . .
H38 H -0.073303 0.426820 0.988618 0.031 Uiso 1 1 calc R U . . .
C39 C 0.0462(9) 0.4317(8) 0.8219(7) 0.0224(16) Uani 1 1 d . . . . .
C40 C 0.0654(9) 0.5020(8) 0.6969(7) 0.0198(16) Uani 1 1 d . . . . .
O5 O 0.6914(9) 0.8362(7) 0.3061(7) 0.0415(15) Uani 1 1 d G . . . .
H5A H 0.635624 0.811628 0.380209 0.062 Uiso 1 1 d G U . . .
H5B H 0.756515 0.764336 0.296749 0.062 Uiso 1 1 d G U . . .
O6 O 0.3156(9) 0.1601(7) 0.7074(7) 0.0400(15) Uani 1 1 d G . . . .
H6A H 0.349083 0.080901 0.761314 0.060 Uiso 1 1 d G U . . .
H6B H 0.400484 0.188186 0.647326 0.060 Uiso 1 1 d G U . . .


_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 Zn2 3.1396(8) . ?
Zn1 O1 1.954(5) . ?
Zn1 O2 2.099(6) . ?
Zn1 O3 2.051(5) . ?
Zn1 N1 2.133(7) . ?
Zn1 N2 2.111(6) . ?
Zn2 O2 2.046(5) . ?
Zn2 O3 2.097(6) . ?
Zn2 O4 1.959(5) . ?
Zn2 N3 2.111(6) . ?
Zn2 N4 2.152(7) . ?
F1 C1 1.371(9) . ?
F2 C19 1.369(10) . ?
F3 C22 1.368(10) . ?
F4 C39 1.363(9) . ?
O1 C6 1.324(10) . ?
O2 C20 1.340(10) . ?
O3 C21 1.360(10) . ?
O4 C40 1.337(10) . ?
N1 H1 1.0000 . ?
N1 C7 1.484(10) . ?
N1 C8 1.503(10) . ?
N2 H2 1.0000 . ?
N2 C13 1.503(9) . ?
N2 C14 1.499(10) . ?
N3 H3 1.0000 . ?
N3 C27 1.501(10) . ?
N3 C28 1.494(8) . ?
N4 H4 1.0000 . ?
N4 C33 1.490(10) . ?
N4 C34 1.489(10) . ?
C1 C2 1.367(12) . ?
C1 C6 1.400(12) . ?
C2 H2A 0.9500 . ?
C2 C3 1.384(13) . ?
C3 H3A 0.9500 . ?
C3 C4 1.393(13) . ?
C4 H4A 0.9500 . ?
C4 C5 1.393(13) . ?
C5 C6 1.417(12) . ?
C5 C7 1.511(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.514(11) . ?
C8 C13 1.533(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.530(10) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.517(12) . ?
C15 C16 1.389(12) . ?
C15 C20 1.400(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(14) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(13) . ?
C19 C20 1.399(12) . ?
C21 C22 1.391(12) . ?
C21 C26 1.410(11) . ?
C22 C23 1.377(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(13) . ?
C26 C27 1.489(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.543(9) . ?
C28 C33 1.521(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.542(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.528(11) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.503(12) . ?
C35 C36 1.390(13) . ?
C35 C40 1.418(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(12) . ?
C39 C40 1.397(11) . ?
O5 H5A 0.8709 . ?
O5 H5B 0.8702 . ?
O6 H6A 0.8707 . ?
O6 H6B 0.8711 . ?

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 Zn2 108.10(16) . . ?
O1 Zn1 O2 96.3(2) . . ?
O1 Zn1 O3 113.0(2) . . ?
O1 Zn1 N1 94.7(2) . . ?
O1 Zn1 N2 124.6(2) . . ?
O2 Zn1 Zn2 40.12(15) . . ?
O2 Zn1 N1 169.0(2) . . ?
O2 Zn1 N2 90.8(2) . . ?
O3 Zn1 Zn2 41.36(17) . . ?
O3 Zn1 O2 81.5(2) . . ?
O3 Zn1 N1 93.5(2) . . ?
O3 Zn1 N2 122.4(2) . . ?
N1 Zn1 Zn2 134.33(18) . . ?
N2 Zn1 Zn2 111.94(17) . . ?
N2 Zn1 N1 83.6(3) . . ?
O2 Zn2 Zn1 41.40(17) . . ?
O2 Zn2 O3 81.6(2) . . ?
O2 Zn2 N3 111.4(2) . . ?
O2 Zn2 N4 99.1(3) . . ?
O3 Zn2 Zn1 40.25(14) . . ?
O3 Zn2 N3 90.0(2) . . ?
O3 Zn2 N4 172.1(3) . . ?
O4 Zn2 Zn1 104.55(16) . . ?
O4 Zn2 O2 106.3(2) . . ?
O4 Zn2 O3 94.3(2) . . ?
O4 Zn2 N3 142.3(2) . . ?
O4 Zn2 N4 93.0(2) . . ?
N3 Zn2 Zn1 102.73(16) . . ?
N3 Zn2 N4 82.4(3) . . ?
N4 Zn2 Zn1 139.67(18) . . ?
C6 O1 Zn1 120.8(4) . . ?
Zn2 O2 Zn1 98.5(3) . . ?
C20 O2 Zn1 122.3(5) . . ?
C20 O2 Zn2 119.7(5) . . ?
Zn1 O3 Zn2 98.4(2) . . ?
C21 O3 Zn1 118.0(5) . . ?
C21 O3 Zn2 123.1(5) . . ?
C40 O4 Zn2 121.2(4) . . ?
Zn1 N1 H1 109.0 . . ?
C7 N1 Zn1 108.4(5) . . ?
C7 N1 H1 109.0 . . ?
C7 N1 C8 116.1(6) . . ?
C8 N1 Zn1 105.1(5) . . ?
C8 N1 H1 109.0 . . ?
Zn1 N2 H2 108.1 . . ?
C13 N2 Zn1 109.3(4) . . ?
C13 N2 H2 108.1 . . ?
C14 N2 Zn1 104.9(4) . . ?
C14 N2 H2 108.1 . . ?
C14 N2 C13 118.0(5) . . ?
Zn2 N3 H3 109.4 . . ?
C27 N3 Zn2 110.9(4) . . ?
C27 N3 H3 109.4 . . ?
C28 N3 Zn2 105.3(4) . . ?
C28 N3 H3 109.4 . . ?
C28 N3 C27 112.3(5) . . ?
Zn2 N4 H4 108.2 . . ?
C33 N4 Zn2 108.5(5) . . ?
C33 N4 H4 108.2 . . ?
C33 N4 C34 111.8(6) . . ?
C34 N4 Zn2 111.8(5) . . ?
C34 N4 H4 108.2 . . ?
F1 C1 C6 117.0(7) . . ?
C2 C1 F1 118.2(7) . . ?
C2 C1 C6 124.8(8) . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C3 118.7(8) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 H3A 120.4 . . ?
C2 C3 C4 119.2(8) . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 C3 121.7(8) . . ?
C5 C4 H4A 119.1 . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 C7 120.5(8) . . ?
C6 C5 C7 119.7(8) . . ?
O1 C6 C1 120.3(7) . . ?
O1 C6 C5 123.9(7) . . ?
C1 C6 C5 115.7(8) . . ?
N1 C7 C5 110.6(6) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8 107.8 . . ?
N1 C8 C9 114.1(6) . . ?
N1 C8 C13 109.0(6) . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C13 110.2(6) . . ?
C13 C8 H8 107.8 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.1(7) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 C9 109.9(7) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.4(6) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 111.9(7) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
N2 C13 C8 111.6(5) . . ?
N2 C13 C12 114.8(6) . . ?
N2 C13 H13 106.7 . . ?
C8 C13 H13 106.7 . . ?
C12 C13 C8 110.0(5) . . ?
C12 C13 H13 106.7 . . ?
N2 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
N2 C14 C15 108.5(6) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 C20 120.6(8) . . ?
C20 C15 C14 119.7(7) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(9) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.9 . . ?
C19 C18 C17 118.1(9) . . ?
C19 C18 H18 120.9 . . ?
F2 C19 C18 118.2(8) . . ?
F2 C19 C20 117.5(7) . . ?
C18 C19 C20 124.3(8) . . ?
O2 C20 C15 123.0(7) . . ?
O2 C20 C19 120.8(7) . . ?
C19 C20 C15 116.2(7) . . ?
O3 C21 C22 121.9(7) . . ?
O3 C21 C26 121.4(7) . . ?
C22 C21 C26 116.8(7) . . ?
F3 C22 C21 117.4(7) . . ?
F3 C22 C23 118.2(7) . . ?
C23 C22 C21 124.4(8) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.2(8) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(8) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(8) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C27 120.0(7) . . ?
C25 C26 C21 119.0(8) . . ?
C25 C26 C27 121.0(7) . . ?
N3 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
C26 C27 N3 111.6(6) . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N3 C28 H28 108.1 . . ?
N3 C28 C29 113.8(6) . . ?
N3 C28 C33 108.3(5) . . ?
C29 C28 H28 108.1 . . ?
C33 C28 H28 108.1 . . ?
C33 C28 C29 110.3(5) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 C28 110.3(6) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.6(7) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.3(7) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.5(7) . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
N4 C33 C28 110.4(5) . . ?
N4 C33 C32 111.7(6) . . ?
N4 C33 H33 107.9 . . ?
C28 C33 C32 111.0(6) . . ?
C28 C33 H33 107.9 . . ?
C32 C33 H33 107.9 . . ?
N4 C34 H34A 109.1 . . ?
N4 C34 H34B 109.1 . . ?
N4 C34 C35 112.5(6) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C36 C35 C34 120.5(8) . . ?
C36 C35 C40 119.6(8) . . ?
C40 C35 C34 119.7(8) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.4(8) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(8) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(7) . . ?
C39 C38 H38 121.1 . . ?
F4 C39 C38 118.0(7) . . ?
F4 C39 C40 117.4(7) . . ?
C38 C39 C40 124.6(7) . . ?
O4 C40 C35 123.9(7) . . ?
O4 C40 C39 120.2(7) . . ?
C39 C40 C35 115.9(8) . . ?
H5A O5 H5B 109.4 . . ?
H6A O6 H6B 109.6 . . ?

_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 1.607
_oxdiff_exptl_absorpt_empirical_full_min 0.566
####################################################################### 
# 
# 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_2RR
_database_code_depnum_ccdc_archive 'CCDC 2231662'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 F4 N4 O4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C40 H48 F4 N4 O6 Zn2'
_chemical_formula_weight         887.56
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N F'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.1202(5)
_cell_length_b                   10.6670(5)
_cell_length_c                   12.4761(8)
_cell_angle_alpha                64.867(6)
_cell_angle_beta                 75.150(6)
_cell_angle_gamma                78.068(5)
_cell_volume                     939.73(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    25493
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      66.8650
_cell_measurement_theta_min      5.6320
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31560
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         5.672
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  89.00   1.00    1.00    --    0.00  30.00 -90.00   75
  2  ω    -77.00  -5.00   1.00    1.00    --    0.00  30.00 -90.00   72
  3  ω   -175.00-137.00   1.00    1.00    --  -87.00  12.00-150.17   38
  4  ω   -160.00-133.00   1.00    1.00    --  -87.00  60.00  -9.76   27
  5  ω   -111.00 -76.00   1.00    1.00    --  -87.00  60.00  -9.76   35
  6  ω    -46.00 -19.00   1.00    1.00    --  -87.00  60.00  -9.76   27
  7  ω   -159.00 -88.00   1.00    1.00    --  -87.00  60.00 109.71   71
  8  ω   -141.00 -75.00   1.00    1.00    --  -87.00  50.00  30.00   66
  9  ω   -153.00-103.00   1.00    1.00    --  -87.00  40.00  90.00   50
 10  ω    -75.00 -30.00   1.00    1.00    --  -87.00  40.00  90.00   45
 11  ω   -176.00-121.00   1.00    1.00    --  -87.00  60.00  71.73   55
 12  ω    -58.00   1.00   1.00    1.00    --  -87.00  60.00  71.73   59
 13  ω   -175.00-137.00   1.00    1.00    --  -87.00  60.00 -34.01   38
 14  ω   -122.00 -46.00   1.00    1.00    --  -87.00  60.00 -34.01   76
 15  ω   -174.00 -67.00   1.00    1.00    --  -87.00  30.00-120.00  107
 16  ω   -113.00  -1.00   1.00    1.00    --  -87.00  12.00-150.17  112
 17  ω    -46.00 -19.00   1.00    1.00    --  -87.00  60.00-106.92   27
 18  ω   -173.00-119.00   1.00    1.00    --  -87.00  60.00-161.23   54
 19  ω   -161.00 -76.00   1.00    1.00    --  -87.00  60.00-106.92   85
 20  ω   -164.00-138.00   1.00    1.00    --  -87.00  27.00-153.00   26
 21  ω    -71.00 -45.00   1.00    1.00    --  -87.00  10.00 -60.00   26
 22  ω   -162.00-136.00   1.00    1.00    --  -87.00  40.00 -30.00   26
 23  ω   -163.00-137.00   1.00    1.00    --  -87.00  10.00 -60.00   26
 24  ω    -84.00 -59.00   1.00    1.00    --    5.00  50.00  60.00   25
 25  ω   -111.00 -85.00   1.00    1.00    --  -87.00  40.00 -60.00   26
 26  ω   -117.00 -91.00   1.00    1.00    --  -87.00  58.00 149.86   26
 27  ω    -39.00   0.00   1.00    1.00    --  -87.00  30.00 150.00   39
 28  ω   -156.00-130.00   1.00    1.00    --  -87.00  40.00-180.00   26
 29  ω   -171.00-145.00   1.00    1.00    --  -87.00  58.00 149.86   26
 30  ω   -102.00 -76.00   1.00    1.00    --  -87.00  30.00 150.00   26
 31  ω    -40.00 -14.00   1.00    1.00    --  -87.00  58.00 149.86   26
 32  ω    -81.00 -55.00   1.00    1.00    --  -87.00  50.00 -90.00   26
 33  ω    -29.00  -3.00   1.00    1.00    --  -87.00  50.00 -90.00   26
 34  ω    -59.00 -33.00   1.00    1.00    --  -87.00  42.00 120.95   26
 35  ω   -143.00-117.00   1.00    1.00    --  -87.00  50.00   0.00   26
 36  ω   -158.00-117.00   1.00    1.00    --  -87.00  42.00 120.95   41
 37  ω    -89.00  89.00   1.00    1.00    --    0.00  10.00 120.00  178
 38  ω    -89.00  89.00   1.00    1.00    --    0.00  20.00-120.00  178
 39  ω    -89.00  89.00   1.00    1.00    --    0.00  50.00-180.00  178
 40  ω   -176.00 -22.00   1.00    1.00    --  -87.00  58.00 140.53  154
 41  ω   -176.00   2.00   1.00    1.00    --  -87.00   0.00  30.00  178
 42  ω     13.00  59.00   1.00    1.00    --  -30.00  53.00-119.47   46
 43  ω   -110.00 -84.00   1.00    1.00    --  -30.00  53.00-119.47   26
 44  ω      3.00  43.00   1.00    1.00    --  -46.00  56.00 179.68   40
 45  ω     10.00  35.00   1.00    1.00    --  -54.00  60.00  33.46   25
 46  ω   -110.00 -84.00   1.00    1.00    --  -58.00  58.00  58.43   26
 47  ω      0.00  29.00   1.00    1.00    --  -58.00  49.00 -29.09   29
 48  ω      6.00  31.00   1.00    1.00    --  -58.00  58.00  58.43   25
 49  ω     -3.00  23.00   1.00    1.00    --  -66.00  45.00 126.07   26
 50  ω    -11.00  15.00   1.00    1.00    --  -74.00  60.00-164.07   26
 51  ω    -10.00  15.00   1.00    1.00    --  -74.00  60.00 102.72   25
 52  ω    -12.00  14.00   1.00    1.00    --  -74.00  53.00 -73.55   26
 53  ω    -11.00  15.00   1.00    1.00    --  -74.00  58.00  26.08   26
 54  ω    -15.00  11.00   1.00    1.00    --  -78.00  57.00 -77.01   26
 55  ω    -16.00  10.00   1.00    1.00    --  -78.00  55.00 136.76   26
 56  ω    -20.00   6.00   1.00    1.00    --  -82.00  54.00-132.78   26
 57  ω    -24.00   2.00   1.00    1.00    --  -87.00  50.00-120.00   26
 58  ω   -134.00-108.00   1.00    1.00    --  -87.00  50.00-120.00   26
 59  ω    -56.00 -10.00   1.00    1.00    --  -87.00  30.00 -90.00   46
 60  ω    -43.00   2.00   1.00    1.00    --  -87.00  54.00 -95.65   45
 61  ω   -172.00-146.00   1.00    1.00    --  -87.00  50.00   0.00   26
 62  ω    -42.00   0.00   1.00    1.00    --  -87.00  50.00 -30.00   42
 63  ω    -27.00   1.00   1.00    1.00    --  -87.00  50.00-180.00   28
 64  ω    -96.00 -70.00   1.00    1.00    --  -87.00  26.00 106.66   26
 65  ω   -158.00-115.00   1.00    1.00    --  -87.00  26.00 106.66   43
 66  ω    -38.00  -5.00   1.00    1.00    --  -87.00  50.00   0.00   33
 67  ω    -28.00   1.00   1.00    1.00    --  -87.00  50.00 120.00   29
 68  ω    -35.00   2.00   1.00    1.00    --  -87.00  53.00 -53.72   37
 69  ω   -119.00 -94.00   1.00    1.00    --  -87.00  53.00 -53.72   25
 70  ω   -109.00 -83.00   1.00    1.00    --  -87.00  50.00  90.00   26
 71  ω   -147.00-103.00   1.00    1.00    --  -87.00  20.00 -30.00   44
 72  ω    -41.00   2.00   1.00    1.00    --  -87.00  60.00  25.99   43
 73  ω    -27.00  -1.00   1.00    1.00    --  -87.00  50.00 150.00   26
 74  ω    -74.00 -48.00   1.00    1.00    --  -87.00  50.00 150.00   26
 75  ω   -138.00-112.00   1.00    1.00    --  -87.00  60.00  25.99   26
 76  ω    -37.00   0.00   1.00    1.00    --  -87.00  50.00-150.00   37
 77  ω    -28.00  -2.00   1.00    1.00    --  -87.00  50.00  90.00   26
 78  ω    -42.00 -10.00   1.00    1.00    --  -87.00  20.00 -30.00   32
 79  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00   0.00  178
 80  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -30.00  178
 81  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-180.00  178
 82  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-150.00  178
 83  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00-120.00  178
 84  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -90.00  178
 85  ω    -89.00  89.00   1.00    1.00    --    0.00   0.00 -60.00  178
 86  ω   -107.00  71.00   1.00    1.00    --  -18.00  55.00 179.70  178
 87  ω   -119.00  59.00   1.00    1.00    --  -30.00  53.00-119.47  178
 88  ω   -131.00  47.00   1.00    1.00    --  -42.00  54.00 171.20  178
 89  ω     21.00  47.00   1.00    1.00    --  -42.00  57.00-142.70   26
 90  ω     -3.00  23.00   1.00    1.00    --  -66.00  56.00  95.62   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1220360000
_diffrn_orient_matrix_UB_12      0.0437942000
_diffrn_orient_matrix_UB_13      0.0982055000
_diffrn_orient_matrix_UB_21      0.1287029000
_diffrn_orient_matrix_UB_22      -0.0765402000
_diffrn_orient_matrix_UB_23      0.0853615000
_diffrn_orient_matrix_UB_31      0.0868047000
_diffrn_orient_matrix_UB_32      0.1340184000
_diffrn_orient_matrix_UB_33      -0.0486109000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                6201
_reflns_number_total             6398
_reflns_odcompleteness_completeness 98.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.106
_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)+(0.0736P)²+0.1307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1048
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
2.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C8(H8), C13(H13), C28(H28), C33(H33)
2.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C14(H14A,H14B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C34(H34A,H34B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24),
 C25(H25), 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 0.70204(5) 0.48513(5) 0.52445(4) 0.01598(19) Uani 1 1 d . . . . .
Zn2 Zn 0.32642(6) 0.59821(5) 0.47952(4) 0.01620(19) Uani 1 1 d . . . . .
F1 F 0.8758(4) 0.7327(4) 0.1349(3) 0.0298(8) Uani 1 1 d . . . . .
F2 F 0.4444(4) 0.9319(4) 0.4816(3) 0.0268(8) Uani 1 1 d . . . . .
F3 F 0.6152(4) 0.1603(4) 0.5109(3) 0.0267(8) Uani 1 1 d . . . . .
F4 F 0.1072(4) 0.3386(4) 0.8587(3) 0.0298(8) Uani 1 1 d . . . . .
O1 O 0.8479(5) 0.5961(4) 0.3756(4) 0.0191(9) Uani 1 1 d . . . . .
O2 O 0.5168(5) 0.6536(5) 0.5260(4) 0.0172(10) Uani 1 1 d . . . . .
O3 O 0.5156(5) 0.4332(5) 0.4730(4) 0.0168(9) Uani 1 1 d . . . . .
O4 O 0.1700(5) 0.4858(4) 0.6190(4) 0.0191(9) Uani 1 1 d . . . . .
N1 N 0.8790(6) 0.2994(6) 0.5487(5) 0.0179(11) Uani 1 1 d . . . . .
H1 H 0.836080 0.239402 0.520569 0.022 Uiso 1 1 calc R U . . .
N2 N 0.6693(6) 0.4078(5) 0.7139(4) 0.0179(10) Uani 1 1 d . . . . .
H2 H 0.753621 0.444718 0.735936 0.021 Uiso 1 1 calc R U . . .
N3 N 0.3100(6) 0.6552(5) 0.2979(4) 0.0195(10) Uani 1 1 d . . . . .
H3 H 0.248618 0.584910 0.294933 0.023 Uiso 1 1 calc R U . . .
N4 N 0.1688(6) 0.7908(6) 0.4583(5) 0.0183(12) Uani 1 1 d . . . . .
H4 H 0.203202 0.835226 0.504276 0.022 Uiso 1 1 calc R U . . .
C1 C 0.9524(7) 0.5381(7) 0.3025(6) 0.0188(13) Uani 1 1 d . . . . .
C2 C 0.9701(7) 0.6071(7) 0.1790(6) 0.0218(13) Uani 1 1 d . . . . .
C3 C 1.0821(7) 0.5602(7) 0.0962(5) 0.0231(13) Uani 1 1 d . . . . .
H3A H 1.091833 0.613705 0.012038 0.028 Uiso 1 1 calc R U . . .
C4 C 1.1797(8) 0.4326(7) 0.1400(6) 0.0280(15) Uani 1 1 d . . . . .
H4A H 1.255260 0.396112 0.085496 0.034 Uiso 1 1 calc R U . . .
C5 C 1.1669(8) 0.3597(7) 0.2613(6) 0.0225(13) Uani 1 1 d . . . . .
H5 H 1.235667 0.272995 0.290112 0.027 Uiso 1 1 calc R U . . .
C6 C 1.0548(7) 0.4090(7) 0.3452(6) 0.0202(13) Uani 1 1 d . . . . .
C7 C 1.0544(7) 0.3307(7) 0.4773(6) 0.0197(13) Uani 1 1 d . . . . .
H7A H 1.130536 0.242222 0.490090 0.024 Uiso 1 1 calc R U . . .
H7B H 1.100839 0.386469 0.506774 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8805(7) 0.2222(6) 0.6802(5) 0.0207(12) Uani 1 1 d . . . . .
H8 H 0.970740 0.255974 0.699678 0.025 Uiso 1 1 calc R U . . .
C9 C 0.9251(9) 0.0657(7) 0.7132(6) 0.0265(15) Uani 1 1 d . . . . .
H9A H 1.039390 0.047969 0.666516 0.032 Uiso 1 1 calc R U . . .
H9B H 0.840153 0.030755 0.691176 0.032 Uiso 1 1 calc R U . . .
C10 C 0.9263(9) -0.0136(7) 0.8487(6) 0.0309(15) Uani 1 1 d . . . . .
H10A H 0.946548 -0.115104 0.868516 0.037 Uiso 1 1 calc R U . . .
H10B H 1.020571 0.012692 0.869138 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7555(8) 0.0205(6) 0.9228(5) 0.0348(13) Uani 1 1 d . . . . .
H11A H 0.663334 -0.015628 0.908956 0.042 Uiso 1 1 calc R U . . .
H11B H 0.761028 -0.026737 1.009554 0.042 Uiso 1 1 calc R U . . .
C12 C 0.7122(8) 0.1764(6) 0.8898(5) 0.0261(13) Uani 1 1 d . . . . .
H12A H 0.799021 0.211599 0.909857 0.031 Uiso 1 1 calc R U . . .
H12B H 0.599038 0.194779 0.937388 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7082(6) 0.2530(5) 0.7547(5) 0.0222(11) Uani 1 1 d . . . . .
H13 H 0.618086 0.217386 0.736863 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4914(7) 0.4499(7) 0.7683(5) 0.0221(13) Uani 1 1 d . . . . .
H14A H 0.407739 0.423745 0.738090 0.027 Uiso 1 1 calc R U . . .
H14B H 0.473120 0.398931 0.856995 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4610(7) 0.6022(7) 0.7385(6) 0.0198(13) Uani 1 1 d . . . . .
C16 C 0.4135(8) 0.6534(8) 0.8305(6) 0.0260(15) Uani 1 1 d . . . . .
H16 H 0.405595 0.589006 0.912044 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3783(8) 0.7932(8) 0.8064(7) 0.0304(17) Uani 1 1 d . . . . .
H17 H 0.346199 0.824435 0.870505 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3897(8) 0.8882(8) 0.6883(6) 0.0247(14) Uani 1 1 d . . . . .
H18 H 0.365758 0.985475 0.669627 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4370(7) 0.8380(7) 0.5981(6) 0.0198(13) Uani 1 1 d . . . . .
C20 C 0.4731(7) 0.6971(7) 0.6185(5) 0.0177(12) Uani 1 1 d . . . . .
C21 C 0.5565(7) 0.3941(7) 0.3785(6) 0.0192(13) Uani 1 1 d . . . . .
C22 C 0.6071(8) 0.2549(7) 0.3955(6) 0.0219(13) Uani 1 1 d . . . . .
C23 C 0.6498(8) 0.2067(8) 0.3044(7) 0.0284(15) Uani 1 1 d . . . . .
H23 H 0.682380 0.110426 0.321193 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6439(8) 0.3017(8) 0.1884(6) 0.0293(16) Uani 1 1 d . . . . .
H24 H 0.673944 0.271574 0.123683 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5938(8) 0.4424(8) 0.1661(6) 0.0265(14) Uani 1 1 d . . . . .
H25 H 0.588729 0.507519 0.085960 0.032 Uiso 1 1 calc R U . . .
C26 C 0.5506(7) 0.4889(7) 0.2606(5) 0.0198(13) Uani 1 1 d . . . . .
C27 C 0.4923(7) 0.6410(7) 0.2341(5) 0.0236(13) Uani 1 1 d . . . . .
H27A H 0.566495 0.678965 0.262197 0.028 Uiso 1 1 calc R U . . .
H27B H 0.500430 0.694072 0.146085 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2059(7) 0.7947(5) 0.2536(4) 0.0214(11) Uani 1 1 d . . . . .
H28 H 0.084358 0.776057 0.269472 0.026 Uiso 1 1 calc R U . . .
C29 C 0.2533(8) 0.8807(6) 0.1190(5) 0.0276(13) Uani 1 1 d . . . . .
H29A H 0.373445 0.901384 0.099129 0.033 Uiso 1 1 calc R U . . .
H29B H 0.245191 0.825966 0.073682 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1363(8) 1.0161(6) 0.0807(5) 0.0338(13) Uani 1 1 d . . . . .
H30A H 0.017487 0.995691 0.093893 0.041 Uiso 1 1 calc R U . . .
H30B H 0.173190 1.071375 -0.006396 0.041 Uiso 1 1 calc R U . . .
C31 C 0.1409(9) 1.1001(7) 0.1525(6) 0.0313(15) Uani 1 1 d . . . . .
H31A H 0.061154 1.186674 0.128383 0.038 Uiso 1 1 calc R U . . .
H31B H 0.257945 1.126333 0.134829 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0896(8) 1.0144(7) 0.2872(6) 0.0273(15) Uani 1 1 d . . . . .
H32A H 0.094439 1.069365 0.333088 0.033 Uiso 1 1 calc R U . . .
H32B H -0.029712 0.992612 0.305302 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2086(7) 0.8797(6) 0.3262(5) 0.0205(12) Uani 1 1 d . . . . .
H33 H 0.327790 0.904857 0.307083 0.025 Uiso 1 1 calc R U . . .
C34 C -0.0120(7) 0.7594(7) 0.5096(6) 0.0218(14) Uani 1 1 d . . . . .
H34A H -0.042888 0.706142 0.470562 0.026 Uiso 1 1 calc R U . . .
H34B H -0.089368 0.847615 0.493081 0.026 Uiso 1 1 calc R U . . .
C35 C -0.0349(7) 0.6763(7) 0.6432(6) 0.0180(12) Uani 1 1 d . . . . .
C36 C -0.1513(8) 0.7270(7) 0.7231(6) 0.0250(14) Uani 1 1 d . . . . .
H36 H -0.213407 0.816470 0.692072 0.030 Uiso 1 1 calc R U . . .
C37 C -0.1789(8) 0.6503(7) 0.8469(6) 0.0275(15) Uani 1 1 d . . . . .
H37 H -0.257096 0.687922 0.899680 0.033 Uiso 1 1 calc R U . . .
C38 C -0.0919(8) 0.5191(7) 0.8926(6) 0.0265(14) Uani 1 1 d . . . . .
H38 H -0.109728 0.464471 0.976917 0.032 Uiso 1 1 calc R U . . .
C39 C 0.0215(7) 0.4693(6) 0.8129(5) 0.0206(12) Uani 1 1 d . . . . .
C40 C 0.0572(8) 0.5431(7) 0.6883(6) 0.0200(13) Uani 1 1 d . . . . .
O5 O 0.7012(6) 0.8816(5) 0.2916(5) 0.0349(11) Uani 1 1 d G . . . .
H5A H 0.760319 0.802938 0.293638 0.052 Uiso 1 1 d G U . . .
H5B H 0.616793 0.865869 0.353223 0.052 Uiso 1 1 d G U . . .
O6 O 0.3255(6) 0.2037(6) 0.6940(5) 0.0378(12) Uani 1 1 d G . . . .
H6A H 0.250268 0.274315 0.695313 0.057 Uiso 1 1 d G U . . .
H6B H 0.386380 0.223381 0.621585 0.057 Uiso 1 1 d G U . . .


_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 Zn2 3.1389(7) . ?
Zn1 O1 1.959(4) . ?
Zn1 O2 2.095(5) . ?
Zn1 O3 2.040(4) . ?
Zn1 N1 2.149(5) . ?
Zn1 N2 2.109(5) . ?
Zn2 O2 2.051(4) . ?
Zn2 O3 2.099(5) . ?
Zn2 O4 1.950(4) . ?
Zn2 N3 2.115(5) . ?
Zn2 N4 2.133(5) . ?
F1 C2 1.360(7) . ?
F2 C19 1.364(8) . ?
F3 C22 1.372(8) . ?
F4 C39 1.372(7) . ?
O1 C1 1.342(7) . ?
O2 C20 1.359(7) . ?
O3 C21 1.354(7) . ?
O4 C40 1.330(7) . ?
N1 H1 1.0000 . ?
N1 C7 1.493(8) . ?
N1 C8 1.493(8) . ?
N2 H2 1.0000 . ?
N2 C13 1.497(7) . ?
N2 C14 1.495(7) . ?
N3 H3 1.0000 . ?
N3 C27 1.501(7) . ?
N3 C28 1.502(7) . ?
N4 H4 1.0000 . ?
N4 C33 1.499(8) . ?
N4 C34 1.489(8) . ?
C1 C2 1.380(9) . ?
C1 C6 1.415(9) . ?
C2 C3 1.383(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.364(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(9) . ?
C6 C7 1.498(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.527(8) . ?
C8 C13 1.527(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.537(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.519(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.536(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.485(9) . ?
C15 C16 1.409(9) . ?
C15 C20 1.398(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(9) . ?
C19 C20 1.393(9) . ?
C21 C22 1.394(9) . ?
C21 C26 1.393(9) . ?
C22 C23 1.377(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.405(9) . ?
C26 C27 1.508(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28 1.0000 . ?
C28 C29 1.522(8) . ?
C28 C33 1.535(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.523(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.519(8) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.500(9) . ?
C35 C36 1.394(9) . ?
C35 C40 1.412(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(9) . ?
C39 C40 1.394(9) . ?
O5 H5A 0.8699 . ?
O5 H5B 0.8700 . ?
O6 H6A 0.8697 . ?
O6 H6B 0.8700 . ?

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 Zn2 104.57(12) . . ?
O1 Zn1 O2 94.24(17) . . ?
O1 Zn1 O3 106.34(17) . . ?
O1 Zn1 N1 92.95(19) . . ?
O1 Zn1 N2 142.19(17) . . ?
O2 Zn1 Zn2 40.26(11) . . ?
O2 Zn1 N1 172.2(2) . . ?
O2 Zn1 N2 89.92(17) . . ?
O3 Zn1 Zn2 41.37(13) . . ?
O3 Zn1 O2 81.61(16) . . ?
O3 Zn1 N1 99.20(19) . . ?
O3 Zn1 N2 111.45(18) . . ?
N1 Zn1 Zn2 139.78(13) . . ?
N2 Zn1 Zn2 102.70(12) . . ?
N2 Zn1 N1 82.6(2) . . ?
O2 Zn2 Zn1 41.32(13) . . ?
O2 Zn2 O3 81.26(16) . . ?
O2 Zn2 N3 122.33(18) . . ?
O2 Zn2 N4 93.59(19) . . ?
O3 Zn2 Zn1 39.97(11) . . ?
O3 Zn2 N3 90.84(18) . . ?
O3 Zn2 N4 168.8(2) . . ?
O4 Zn2 Zn1 107.99(12) . . ?
O4 Zn2 O2 112.95(17) . . ?
O4 Zn2 O3 96.30(18) . . ?
O4 Zn2 N3 124.71(17) . . ?
O4 Zn2 N4 94.84(19) . . ?
N3 Zn2 Zn1 111.92(13) . . ?
N3 Zn2 N4 83.5(2) . . ?
N4 Zn2 Zn1 134.35(14) . . ?
C1 O1 Zn1 121.5(4) . . ?
Zn2 O2 Zn1 98.42(19) . . ?
C20 O2 Zn1 123.0(4) . . ?
C20 O2 Zn2 118.0(4) . . ?
Zn1 O3 Zn2 98.66(19) . . ?
C21 O3 Zn1 119.7(4) . . ?
C21 O3 Zn2 122.1(4) . . ?
C40 O4 Zn2 120.7(4) . . ?
Zn1 N1 H1 108.2 . . ?
C7 N1 Zn1 112.1(4) . . ?
C7 N1 H1 108.2 . . ?
C7 N1 C8 111.6(5) . . ?
C8 N1 Zn1 108.5(4) . . ?
C8 N1 H1 108.2 . . ?
Zn1 N2 H2 109.4 . . ?
C13 N2 Zn1 105.4(3) . . ?
C13 N2 H2 109.4 . . ?
C14 N2 Zn1 111.0(3) . . ?
C14 N2 H2 109.4 . . ?
C14 N2 C13 112.1(4) . . ?
Zn2 N3 H3 108.0 . . ?
C27 N3 Zn2 104.8(3) . . ?
C27 N3 H3 108.0 . . ?
C27 N3 C28 118.1(4) . . ?
C28 N3 Zn2 109.4(3) . . ?
C28 N3 H3 108.0 . . ?
Zn2 N4 H4 109.1 . . ?
C33 N4 Zn2 105.1(3) . . ?
C33 N4 H4 109.1 . . ?
C34 N4 Zn2 107.8(4) . . ?
C34 N4 H4 109.1 . . ?
C34 N4 C33 116.4(5) . . ?
O1 C1 C2 120.3(6) . . ?
O1 C1 C6 123.2(6) . . ?
C2 C1 C6 116.4(6) . . ?
F1 C2 C1 117.9(5) . . ?
F1 C2 C3 117.4(5) . . ?
C1 C2 C3 124.7(6) . . ?
C2 C3 H3A 121.0 . . ?
C2 C3 C4 117.9(6) . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 120.7(6) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 120.1(6) . . ?
N1 C7 C6 112.2(5) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8 108.0 . . ?
N1 C8 C9 111.5(5) . . ?
N1 C8 C13 110.4(4) . . ?
C9 C8 H8 108.0 . . ?
C13 C8 H8 108.0 . . ?
C13 C8 C9 110.8(5) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.4(5) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.3(5) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.8(5) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C11 C12 C13 110.4(5) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
N2 C13 C8 107.9(4) . . ?
N2 C13 C12 114.0(4) . . ?
N2 C13 H13 108.2 . . ?
C8 C13 C12 110.1(4) . . ?
C8 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
N2 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 N2 111.6(5) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C16 C15 C14 120.7(6) . . ?
C20 C15 C14 120.4(5) . . ?
C20 C15 C16 118.8(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(6) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.2(6) . . ?
C19 C18 H18 120.9 . . ?
F2 C19 C18 118.0(6) . . ?
F2 C19 C20 117.8(5) . . ?
C18 C19 C20 124.2(6) . . ?
O2 C20 C15 121.5(6) . . ?
O2 C20 C19 121.6(6) . . ?
C19 C20 C15 117.0(5) . . ?
O3 C21 C22 120.8(6) . . ?
O3 C21 C26 122.5(6) . . ?
C26 C21 C22 116.6(5) . . ?
F3 C22 C21 117.4(5) . . ?
F3 C22 C23 118.2(6) . . ?
C23 C22 C21 124.4(6) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.3(7) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.1(6) . . ?
C21 C26 C27 120.4(5) . . ?
C25 C26 C27 119.5(6) . . ?
N3 C27 C26 108.8(5) . . ?
N3 C27 H27A 109.9 . . ?
N3 C27 H27B 109.9 . . ?
C26 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N3 C28 H28 106.6 . . ?
N3 C28 C29 114.7(4) . . ?
N3 C28 C33 111.3(4) . . ?
C29 C28 H28 106.6 . . ?
C29 C28 C33 110.5(4) . . ?
C33 C28 H28 106.6 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 C28 111.4(5) . . ?
C30 C29 H29A 109.4 . . ?
C30 C29 H29B 109.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 C31 110.5(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C30 C31 C32 110.1(6) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 C31 110.7(5) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N4 C33 C28 109.4(5) . . ?
N4 C33 C32 114.0(5) . . ?
N4 C33 H33 107.7 . . ?
C28 C33 H33 107.7 . . ?
C32 C33 C28 110.1(4) . . ?
C32 C33 H33 107.7 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 C35 110.5(5) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 C40 119.6(6) . . ?
C40 C35 C34 119.7(6) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(6) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.2(6) . . ?
C39 C38 H38 120.9 . . ?
F4 C39 C38 118.0(5) . . ?
F4 C39 C40 117.3(5) . . ?
C38 C39 C40 124.6(6) . . ?
O4 C40 C35 123.8(6) . . ?
O4 C40 C39 119.9(6) . . ?
C39 C40 C35 116.2(6) . . ?
H5A O5 H5B 109.5 . . ?
H6A O6 H6B 109.5 . . ?

_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 2.387
_oxdiff_exptl_absorpt_empirical_full_min 0.559
####################################################################### 
# 
# 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_1RR
_database_code_depnum_ccdc_archive 'CCDC 2231659'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-10-19
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
G.Kostakis@sussex.ac.uk
Graham.Tizzard@soton.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H44 F12 N4 O8 Zn2, 2(C H4 O), 0.75(H2 O)'
_chemical_formula_sum            'C46 H53.50 F12 N4 O10.75 Zn2'
_chemical_formula_weight         1193.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H22 F6 N2 O2 Zn'
_chemical_oxdiff_usercomment     NBE728
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.7181(3)
_cell_length_b                   11.4705(6)
_cell_length_c                   13.6295(4)
_cell_angle_alpha                81.280(3)
_cell_angle_beta                 72.282(3)
_cell_angle_gamma                85.815(4)
_cell_volume                     1282.78(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.1340
_cell_measurement_theta_min      3.4340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             612
_exptl_crystal_recrystallization_method 
'The material was recrystallised from methanol by slow evaporation'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23112
_diffrn_reflns_point_group_measured_fraction_full 0.805
_diffrn_reflns_point_group_measured_fraction_max 0.734
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.187
_diffrn_reflns_theta_min         3.436
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -39.00   0.50    5.00    --  -45.09 -36.00  96.00  162
  2  ω    -20.00  30.00   0.50    5.00    --  -45.09  36.00-107.00  100
  3  ω     39.00 121.00   0.50    5.00    --   45.09  36.00-107.00  164
  4  ω    -30.00  12.00   0.50    5.00    --   45.09 -36.00  96.00   84
  5  ω   -172.00 -91.00   0.50   20.00    --  -97.00 -36.00  96.00  162
  6  ω    104.00 168.00   0.50   20.00    --  109.75  36.00-107.00  128
  7  ω    -65.00  18.00   0.50    5.00    --  -45.09  77.00   0.00  166
  8  ω    -90.00 -16.00   0.50    5.00    --  -45.09 125.00 -30.00  148
  9  ω   -119.00 -37.00   0.50    5.00    --  -45.09 -45.00 -99.03  164
 10  ω    -90.00 -16.00   0.50    5.00    --  -45.09 125.00-180.00  148
 11  ω    -62.00 -33.00   0.50    5.00    --  -45.09 -58.00 174.69   58
 12  ω    -23.00  30.00   0.50    5.00    --  -45.09  38.00  30.00  106
 13  ω    -93.00 -23.00   0.50   20.00    --  -97.00  93.00 121.42  140
 14  ω   -140.00 -90.00   0.50   20.00    --  -97.00 -15.00 -30.00  100
 15  ω    -93.00 -23.00   0.50   20.00    --  -97.00  97.00 -24.81  140
 16  ω    -55.00 -23.00   0.50   20.00    --  -97.00  61.00  90.00   64
 17  ω   -170.00 -94.00   0.50   20.00    --  -97.00-125.00-180.00  152
 18  ω   -140.00 -90.00   0.50   20.00    --  -97.00 -15.00   0.00  100
 19  ω    -97.00 -23.00   0.50   20.00    --  -97.00 115.00   8.40  148
 20  ω    -55.00 -23.00   0.50   20.00    --  -97.00  61.00-120.00   64
 21  ω    -97.00 -23.00   0.50   20.00    --  -97.00 117.00-113.95  148
 22  ω    -93.00 -23.00   0.50   20.00    --  -97.00  93.00  59.16  140
 23  ω    -79.00 -23.00   0.50   20.00    --  -97.00  77.00-120.00  112
 24  ω    -79.00 -23.00   0.50   20.00    --  -97.00  77.00  60.00  112
 25  ω   -170.00-106.00   0.50   20.00    --  -97.00 -77.00-120.00  128
 26  ω    -93.00 -23.00   0.50   20.00    --  -97.00  97.00-102.29  140
 27  ω    -55.00 -23.00   0.50   20.00    --  -97.00  61.00-150.00   64
 28  ω    102.00 175.00   0.50   20.00    --  109.75  45.00 120.00  146
 29  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00  90.00  112
 30  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00   0.00  112
 31  ω    104.00 132.00   0.50   20.00    --  109.75  15.00-180.00   56
 32  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00-150.00  112
 33  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00-180.00  112
 34  ω    104.00 132.00   0.50   20.00    --  109.75  15.00-150.00   56
 35  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00 150.00  112
 36  ω     37.00  93.00   0.50   20.00    --  109.75 -95.00 -30.00  112
 37  ω    104.00 132.00   0.50   20.00    --  109.75  15.00 -30.00   56
 38  ω     37.00 100.00   0.50   20.00    --  109.75-125.00-180.00  126
 39  ω    104.00 132.00   0.50   20.00    --  109.75  15.00 150.00   56
 40  ω    104.00 132.00   0.50   20.00    --  109.75  15.00-120.00   56
 41  ω     37.00  71.00   0.50   20.00    --  109.75 -77.00 120.00   68
 42  ω   -120.00 -39.00   0.50    5.00    --  -45.09 -38.00 -60.00  162
 43  ω   -118.00 -36.00   0.50    5.00    --  -45.09 -48.00-143.32  164
 44  ω    -62.00 -34.00   0.50    5.00    --  -45.09 -57.00  49.79   56
 45  ω   -120.00 -39.00   0.50    5.00    --  -45.09 -38.00   0.00  162
 46  ω     36.00 118.00   0.50    5.00    --   45.09  49.00 159.34  164
 47  ω     35.00 118.00   0.50    5.00    --   45.09  53.00  23.84  166
 48  ω     35.00 118.00   0.50    5.00    --   45.09  53.00  67.75  166
 49  ω     35.00  93.00   0.50    5.00    --   45.09  53.00 -31.63  116
 50  ω     36.00 118.00   0.50    5.00    --   45.09  52.00-177.10  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1825787000
_diffrn_orient_matrix_UB_12      0.0031693000
_diffrn_orient_matrix_UB_13      -0.0553469000
_diffrn_orient_matrix_UB_21      0.0066883000
_diffrn_orient_matrix_UB_22      -0.1353607000
_diffrn_orient_matrix_UB_23      0.0056501000
_diffrn_orient_matrix_UB_31      -0.0325711000
_diffrn_orient_matrix_UB_32      0.0120428000
_diffrn_orient_matrix_UB_33      -0.1060706000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.617
_reflns_Friedel_fraction_max     0.539
_reflns_number_gt                6460
_reflns_number_total             7985
_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 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7985
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.015
_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)+(0.1496P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2058
_refine_special_details          
'Disordered MeOH relative occupancies freely refined to ca.  0.75:0.25 before being fixed at these values.  Solvent water occupancy fixed to 0.75'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H71B-O61A_$1
 1.9 with sigma of 0.0002
 H71A-O51
 2 with sigma of 0.0002
 O61A-C61A \\sim O61B-C61B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O61B) \\sim Ueq, Uanis(C61B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O61B, C61B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O71(0.75) H71A(0.75) H71B(0.75) O61A(0.75) H61A(0.75) C61A(0.75)
 H61B(0.75) H61C(0.75) H61D(0.75) O61B(0.25) H61E(0.25) C61B(0.25) H61F(0.25)
 H61G(0.25) H61H(0.25)
6.a Free rotating group:
 O71(H71A,H71B)
6.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C9(H9), C14(H14), C31(H31), C36(H36)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C37(H37A,H37B)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3A), C5(H5), C17(H17), C19(H19), C20(H20), C24(H24), C25(H25),
 C27(H27), C39(H39), C41(H41), C42(H42)
6.e Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C61A(H61B,H61C,H61D), C61B(H61F,H61G,H61H)
6.f Idealised tetrahedral OH refined as rotating group:
 O51(H51), O61A(H61A), O61B(H61E)
;
_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 0.3764(9) 0.5856(7) 0.5474(6) 0.0410(3) Uani 1 1 d . . . . .
Zn2 Zn 0.4466(9) 0.3414(7) 0.4626(6) 0.0402(3) Uani 1 1 d . . . . .
F1 F 0.6621(14) 0.8298(12) -0.0231(10) 0.104(4) Uani 1 1 d . . . . .
F2 F 0.4833(15) 0.9096(11) -0.0914(8) 0.093(3) Uani 1 1 d . . . . .
F3 F 0.4824(17) 0.9410(10) 0.0588(9) 0.098(3) Uani 1 1 d . . . . .
F4 F 0.4464(11) 0.3879(10) 1.0054(8) 0.067(2) Uani 1 1 d . . . . .
F5 F 0.6421(13) 0.3321(10) 1.0687(8) 0.062(2) Uani 1 1 d . . . . .
F6 F 0.6330(13) 0.2715(10) 0.9295(8) 0.0682(19) Uani 1 1 d . . . . .
F7 F 0.1639(17) 0.0492(13) 1.0061(11) 0.112(4) Uani 1 1 d . . . . .
F8 F -0.0823(15) 0.0228(10) 1.0908(8) 0.091(3) Uani 1 1 d . . . . .
F9 F 0.013(2) -0.0142(11) 0.9338(9) 0.114(4) Uani 1 1 d . . . . .
F10 F 0.9310(12) 0.5437(10) 0.0033(8) 0.068(2) Uani 1 1 d . . . . .
F11 F 1.1789(13) 0.5889(10) -0.0600(8) 0.062(2) Uani 1 1 d . . . . .
F12 F 1.0291(14) 0.6585(10) 0.0760(8) 0.080(2) Uani 1 1 d . . . . .
O1 O 0.4237(13) 0.5111(10) 0.4109(8) 0.0440(17) Uani 1 1 d . . . . .
O2 O 0.4106(14) 0.7698(10) 0.0359(8) 0.058(2) Uani 1 1 d . . . . .
O3 O 0.5967(12) 0.6224(10) 0.5452(8) 0.0467(16) Uani 1 1 d . . . . .
O4 O 0.6923(13) 0.4580(10) 0.9277(8) 0.0469(18) Uani 1 1 d . . . . .
O5 O 0.3481(13) 0.4150(10) 0.6019(8) 0.0449(17) Uani 1 1 d . . . . .
O6 O -0.0220(13) 0.1680(10) 0.9677(8) 0.0561(19) Uani 1 1 d . . . . .
O7 O 0.6740(12) 0.3161(10) 0.4638(8) 0.0485(17) Uani 1 1 d . . . . .
O8 O 1.1099(13) 0.4703(10) 0.0837(8) 0.0485(19) Uani 1 1 d . . . . .
N1 N 0.2079(13) 0.7027(10) 0.4946(8) 0.0406(17) Uani 1 1 d . . . . .
H1 H 0.259616 0.778573 0.466181 0.049 Uiso 1 1 calc R U . . .
N2 N 0.2692(13) 0.6704(10) 0.6868(9) 0.0384(19) Uani 1 1 d . . . . .
H2 H 0.211319 0.610890 0.742783 0.046 Uiso 1 1 calc R U . . .
N3 N 0.2536(13) 0.2257(10) 0.5094(8) 0.0399(17) Uani 1 1 d . . . . .
H3 H 0.289566 0.151128 0.542274 0.048 Uiso 1 1 calc R U . . .
N4 N 0.4991(13) 0.2595(11) 0.3205(9) 0.0402(19) Uani 1 1 d . . . . .
H4 H 0.488435 0.320346 0.263912 0.048 Uiso 1 1 calc R U . . .
C1 C 0.4230(15) 0.5753(11) 0.3194(9) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.5495(17) 0.5635(12) 0.2279(11) 0.047(3) Uani 1 1 d . . . . .
H2A H 0.637080 0.513154 0.230746 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5448(17) 0.6265(13) 0.1333(10) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.624590 0.615187 0.071981 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4194(16) 0.7058(11) 0.1326(9) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.2941(16) 0.7218(12) 0.2203(9) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.210803 0.776340 0.217091 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2955(15) 0.6526(11) 0.3161(9) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.5077(19) 0.8608(14) -0.0033(11) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.1555(15) 0.6615(13) 0.4110(10) 0.049(2) Uani 1 1 d . . . . .
H8A H 0.107259 0.584876 0.436264 0.058 Uiso 1 1 calc R U . . .
H8B H 0.074746 0.716338 0.393524 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0735(14) 0.7205(11) 0.5902(9) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.024646 0.644209 0.621650 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0581(15) 0.8077(12) 0.5679(10) 0.046(2) Uani 1 1 d . . . . .
H10A H -0.007809 0.877266 0.523267 0.055 Uiso 1 1 calc R U . . .
H10B H -0.116855 0.771386 0.530970 0.055 Uiso 1 1 calc R U . . .
C11 C -0.1768(16) 0.8449(13) 0.6676(10) 0.051(3) Uani 1 1 d . . . . .
H11A H -0.250309 0.905873 0.649312 0.061 Uiso 1 1 calc R U . . .
H11B H -0.239826 0.777771 0.707106 0.061 Uiso 1 1 calc R U . . .
C12 C -0.0902(15) 0.8912(12) 0.7350(10) 0.049(2) Uani 1 1 d . . . . .
H12A H -0.031170 0.960880 0.697462 0.059 Uiso 1 1 calc R U . . .
H12B H -0.167939 0.912688 0.797858 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0253(16) 0.7954(13) 0.7626(10) 0.054(3) Uani 1 1 d . . . . .
H13A H -0.034719 0.726338 0.800562 0.065 Uiso 1 1 calc R U . . .
H13B H 0.078688 0.823183 0.807175 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1517(14) 0.7618(11) 0.6646(9) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.211463 0.832753 0.628586 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3972(15) 0.7172(12) 0.7197(10) 0.044(2) Uani 1 1 d . . . . .
H15A H 0.445795 0.783479 0.669283 0.052 Uiso 1 1 calc R U . . .
H15B H 0.349114 0.745925 0.786087 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5210(15) 0.6294(12) 0.7294(9) 0.042(2) Uani 1 1 d . . . . .
C17 C 0.5493(15) 0.5847(12) 0.8253(9) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.486246 0.612619 0.885925 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6663(15) 0.5023(12) 0.8301(9) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.7656(16) 0.4580(13) 0.7425(10) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.846408 0.402035 0.747743 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7418(15) 0.4991(12) 0.6469(9) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.807553 0.470570 0.587284 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6202(14) 0.5827(11) 0.6394(9) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.6027(16) 0.3660(12) 0.9802(9) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.2614(14) 0.3539(11) 0.6901(9) 0.0373(19) Uani 1 1 d . . . . .
C24 C 0.2843(16) 0.3638(13) 0.7856(10) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.361441 0.414167 0.788263 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1934(16) 0.2995(12) 0.8760(10) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.210655 0.306000 0.938994 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0784(15) 0.2266(12) 0.8734(9) 0.047(2) Uani 1 1 d . . . . .
C27 C 0.0528(15) 0.2131(12) 0.7806(10) 0.047(2) Uani 1 1 d . . . . .
H27 H -0.023646 0.161330 0.779283 0.057 Uiso 1 1 calc R U . . .
C28 C 0.1445(14) 0.2792(12) 0.6876(9) 0.043(2) Uani 1 1 d . . . . .
C29 C 0.018(2) 0.0607(14) 0.9968(10) 0.062(3) Uani 1 1 d . . . . .
C30 C 0.1110(14) 0.2715(13) 0.5872(10) 0.047(2) Uani 1 1 d . . . . .
H30A H 0.021420 0.219905 0.600618 0.056 Uiso 1 1 calc R U . . .
H30B H 0.079902 0.349179 0.558910 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2204(14) 0.2018(12) 0.4135(9) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.174674 0.273561 0.382836 0.052 Uiso 1 1 calc R U . . .
C32 C 0.1040(16) 0.1015(13) 0.4347(10) 0.052(3) Uani 1 1 d . . . . .
H32A H 0.146687 0.031364 0.468048 0.062 Uiso 1 1 calc R U . . .
H32B H 0.001683 0.122996 0.482327 0.062 Uiso 1 1 calc R U . . .
C33 C 0.0762(17) 0.0738(13) 0.3359(11) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.024702 0.141344 0.305372 0.066 Uiso 1 1 calc R U . . .
H33B H 0.005342 0.007568 0.352470 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2363(17) 0.0439(13) 0.2584(11) 0.057(3) Uani 1 1 d . . . . .
H34A H 0.218153 0.029284 0.194631 0.068 Uiso 1 1 calc R U . . .
H34B H 0.283683 -0.027328 0.286952 0.068 Uiso 1 1 calc R U . . .
C35 C 0.3524(16) 0.1458(13) 0.2347(10) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.454394 0.125676 0.186085 0.062 Uiso 1 1 calc R U . . .
H35B H 0.307525 0.216325 0.203451 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3789(15) 0.1684(12) 0.3362(10) 0.042(2) Uani 1 1 d . . . . .
H36 H 0.419619 0.094491 0.366985 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6671(15) 0.2098(12) 0.2918(10) 0.046(2) Uani 1 1 d . . . . .
H37A H 0.677747 0.145592 0.344772 0.055 Uiso 1 1 calc R U . . .
H37B H 0.690578 0.178313 0.226466 0.055 Uiso 1 1 calc R U . . .
C38 C 0.7834(14) 0.3018(12) 0.2817(9) 0.042(2) Uani 1 1 d . . . . .
C39 C 0.8944(15) 0.3427(12) 0.1872(9) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.898879 0.310240 0.127839 0.053 Uiso 1 1 calc R U . . .
C40 C 0.9976(15) 0.4309(13) 0.1808(10) 0.047(2) Uani 1 1 d . . . . .
C41 C 0.9960(17) 0.4817(17) 0.2670(10) 0.065(4) Uani 1 1 d . . . . .
H41 H 1.066071 0.541191 0.261979 0.078 Uiso 1 1 calc R U . . .
C42 C 0.8844(16) 0.4399(15) 0.3626(10) 0.061(3) Uani 1 1 d . . . . .
H42 H 0.882371 0.472148 0.421573 0.073 Uiso 1 1 calc R U . . .
C43 C 0.7794(14) 0.3541(13) 0.3718(9) 0.047(2) Uani 1 1 d . . . . .
C44 C 1.0612(15) 0.5627(13) 0.0290(10) 0.050(3) Uani 1 1 d . . . . .
O51 O 0.6931(9) 0.1312(8) 0.6027(7) 0.077(3) Uani 1 1 d D . . . .
H51 H 0.665093 0.181806 0.561699 0.115 Uiso 1 1 calc R U . . .
C51 C 0.631(2) 0.1609(18) 0.7028(13) 0.085(4) Uani 1 1 d . . . . .
H51A H 0.635157 0.244645 0.700551 0.128 Uiso 1 1 calc R U . . .
H51B H 0.693522 0.121380 0.745642 0.128 Uiso 1 1 calc R U . . .
H51C H 0.521131 0.136981 0.731322 0.128 Uiso 1 1 calc R U . . .
O71 O 0.4479(3) 0.01393(17) 0.56141(17) 0.075(3) Uani 0.75 1 d G . P . .
H71A H 0.519642 0.043362 0.580011 0.113 Uiso 0.75 1 d DG U P . .
H71B H 0.490793 -0.039377 0.523639 0.113 Uiso 0.75 1 d DG U P . .
O61A O 0.5448(15) 0.8386(7) 0.4379(7) 0.098(5) Uani 0.75 1 d D . P A 1
H61A H 0.543450 0.772789 0.471516 0.147 Uiso 0.75 1 calc R U P A 1
C61A C 0.659(3) 0.837(2) 0.3338(17) 0.087(6) Uani 0.75 1 d D . P A 1
H61B H 0.615342 0.884757 0.283589 0.131 Uiso 0.75 1 calc R U P A 1
H61C H 0.676373 0.757764 0.318092 0.131 Uiso 0.75 1 calc R U P A 1
H61D H 0.759085 0.868733 0.331461 0.131 Uiso 0.75 1 calc R U P A 1
O61B O 0.739(4) 0.788(3) 0.398(2) 0.062(8) Uani 0.25 1 d D U P B 2
H61E H 0.696732 0.730821 0.439267 0.093 Uiso 0.25 1 calc R U P B 2
C61B C 0.759(7) 0.766(6) 0.292(3) 0.072(12) Uani 0.25 1 d D U P B 2
H61F H 0.725950 0.688203 0.293357 0.108 Uiso 0.25 1 calc R U P B 2
H61G H 0.870405 0.774215 0.252219 0.108 Uiso 0.25 1 calc R U P B 2
H61H H 0.694470 0.822929 0.261709 0.108 Uiso 0.25 1 calc R U P B 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
Zn1 Zn2 3.1394(16) . ?
Zn1 O1 2.079(7) . ?
Zn1 O3 1.987(7) . ?
Zn1 O5 1.990(8) . ?
Zn1 N1 2.132(8) . ?
Zn1 N2 2.186(8) . ?
Zn2 O1 1.985(8) . ?
Zn2 O5 2.108(7) . ?
Zn2 O7 1.987(7) . ?
Zn2 N3 2.101(8) . ?
Zn2 N4 2.189(8) . ?
F1 C7 1.323(16) . ?
F2 C7 1.317(15) . ?
F3 C7 1.306(16) . ?
F4 C22 1.315(13) . ?
F5 C22 1.347(11) . ?
F6 C22 1.339(13) . ?
F7 C29 1.312(18) . ?
F8 C29 1.341(13) . ?
F9 C29 1.315(15) . ?
F10 C44 1.326(12) . ?
F11 C44 1.338(12) . ?
F12 C44 1.325(14) . ?
O1 C1 1.349(12) . ?
O2 C4 1.429(11) . ?
O2 C7 1.333(17) . ?
O3 C21 1.366(11) . ?
O4 C18 1.428(11) . ?
O4 C22 1.337(13) . ?
O5 C23 1.333(11) . ?
O6 C26 1.417(12) . ?
O6 C29 1.291(16) . ?
O7 C43 1.341(12) . ?
O8 C40 1.418(12) . ?
O8 C44 1.322(15) . ?
N1 H1 0.9800 . ?
N1 C8 1.497(11) . ?
N1 C9 1.493(11) . ?
N2 H2 0.9800 . ?
N2 C14 1.476(14) . ?
N2 C15 1.483(12) . ?
N3 H3 0.9800 . ?
N3 C30 1.490(12) . ?
N3 C31 1.489(11) . ?
N4 H4 0.9800 . ?
N4 C36 1.480(13) . ?
N4 C37 1.491(14) . ?
C1 C2 1.408(16) . ?
C1 C6 1.378(15) . ?
C2 H2A 0.9300 . ?
C2 C3 1.390(15) . ?
C3 H3A 0.9300 . ?
C3 C4 1.371(16) . ?
C4 C5 1.378(14) . ?
C5 H5 0.9300 . ?
C5 C6 1.424(14) . ?
C6 C8 1.495(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C9 C10 1.537(14) . ?
C9 C14 1.525(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.535(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.518(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.532(13) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.445(15) . ?
C16 C17 1.416(13) . ?
C16 C21 1.424(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.348(15) . ?
C18 C19 1.387(15) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(16) . ?
C23 C24 1.397(14) . ?
C23 C28 1.390(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(15) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(15) . ?
C26 C27 1.382(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.415(14) . ?
C28 C30 1.499(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9800 . ?
C31 C32 1.526(14) . ?
C31 C36 1.525(14) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.521(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.525(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.534(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.531(13) . ?
C36 H36 0.9800 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.479(15) . ?
C38 C39 1.393(13) . ?
C38 C43 1.436(14) . ?
C39 H39 0.9300 . ?
C39 C40 1.379(14) . ?
C40 C41 1.384(15) . ?
C41 H41 0.9300 . ?
C41 C42 1.407(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.359(15) . ?
O51 H51 0.8200 . ?
O51 C51 1.391(17) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
O71 H71A 0.8499 . ?
O71 H71B 0.8506 . ?
O61A H61A 0.8200 . ?
O61A C61A 1.47(2) . ?
C61A H61B 0.9600 . ?
C61A H61C 0.9600 . ?
C61A H61D 0.9600 . ?
O61B H61E 0.8200 . ?
O61B C61B 1.46(3) . ?
C61B H61F 0.9600 . ?
C61B H61G 0.9600 . ?
C61B H61H 0.9600 . ?

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 Zn2 38.4(2) . . ?
O1 Zn1 N1 87.8(3) . . ?
O1 Zn1 N2 166.4(3) . . ?
O3 Zn1 Zn2 100.1(2) . . ?
O3 Zn1 O1 101.6(3) . . ?
O3 Zn1 O5 106.3(3) . . ?
O3 Zn1 N1 127.0(3) . . ?
O3 Zn1 N2 91.2(3) . . ?
O5 Zn1 Zn2 41.4(2) . . ?
O5 Zn1 O1 78.4(3) . . ?
O5 Zn1 N1 126.6(3) . . ?
O5 Zn1 N2 102.6(3) . . ?
N1 Zn1 Zn2 116.8(2) . . ?
N1 Zn1 N2 80.7(3) . . ?
N2 Zn1 Zn2 144.0(2) . . ?
O1 Zn2 Zn1 40.54(19) . . ?
O1 Zn2 O5 77.8(3) . . ?
O1 Zn2 O7 105.8(3) . . ?
O1 Zn2 N3 122.9(3) . . ?
O1 Zn2 N4 102.3(3) . . ?
O5 Zn2 Zn1 38.6(2) . . ?
O5 Zn2 N4 168.6(3) . . ?
O7 Zn2 Zn1 98.6(2) . . ?
O7 Zn2 O5 99.8(3) . . ?
O7 Zn2 N3 131.2(3) . . ?
O7 Zn2 N4 91.1(3) . . ?
N3 Zn2 Zn1 116.2(2) . . ?
N3 Zn2 O5 89.0(3) . . ?
N3 Zn2 N4 81.4(3) . . ?
N4 Zn2 Zn1 142.8(3) . . ?
Zn2 O1 Zn1 101.1(3) . . ?
C1 O1 Zn1 122.6(7) . . ?
C1 O1 Zn2 136.2(6) . . ?
C7 O2 C4 116.5(9) . . ?
C21 O3 Zn1 110.2(5) . . ?
C22 O4 C18 114.4(7) . . ?
Zn1 O5 Zn2 100.0(3) . . ?
C23 O5 Zn1 135.0(6) . . ?
C23 O5 Zn2 123.2(6) . . ?
C29 O6 C26 117.5(9) . . ?
C43 O7 Zn2 112.6(6) . . ?
C44 O8 C40 115.2(9) . . ?
Zn1 N1 H1 107.7 . . ?
C8 N1 Zn1 113.9(6) . . ?
C8 N1 H1 107.7 . . ?
C9 N1 Zn1 105.3(5) . . ?
C9 N1 H1 107.7 . . ?
C9 N1 C8 114.2(7) . . ?
Zn1 N2 H2 108.4 . . ?
C14 N2 Zn1 108.2(6) . . ?
C14 N2 H2 108.4 . . ?
C14 N2 C15 113.3(8) . . ?
C15 N2 Zn1 110.1(6) . . ?
C15 N2 H2 108.4 . . ?
Zn2 N3 H3 107.7 . . ?
C30 N3 Zn2 112.1(6) . . ?
C30 N3 H3 107.7 . . ?
C31 N3 Zn2 107.3(6) . . ?
C31 N3 H3 107.7 . . ?
C31 N3 C30 114.1(7) . . ?
Zn2 N4 H4 108.4 . . ?
C36 N4 Zn2 108.9(6) . . ?
C36 N4 H4 108.4 . . ?
C36 N4 C37 112.0(8) . . ?
C37 N4 Zn2 110.6(6) . . ?
C37 N4 H4 108.4 . . ?
O1 C1 C2 121.0(10) . . ?
O1 C1 C6 119.2(9) . . ?
C6 C1 C2 119.9(9) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 C1 120.6(11) . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 C2 118.3(10) . . ?
C4 C3 H3A 120.8 . . ?
C3 C4 O2 119.2(8) . . ?
C3 C4 C5 123.1(9) . . ?
C5 C4 O2 117.5(10) . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.2(10) . . ?
C6 C5 H5 120.9 . . ?
C1 C6 C5 119.7(9) . . ?
C1 C6 C8 120.7(9) . . ?
C5 C6 C8 119.5(10) . . ?
F1 C7 O2 113.1(11) . . ?
F2 C7 F1 107.9(10) . . ?
F2 C7 O2 108.4(12) . . ?
F3 C7 F1 106.0(14) . . ?
F3 C7 F2 108.5(11) . . ?
F3 C7 O2 112.8(10) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C6 C8 N1 110.8(8) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C9 H9 108.5 . . ?
N1 C9 C10 112.8(7) . . ?
N1 C9 C14 105.9(7) . . ?
C10 C9 H9 108.5 . . ?
C14 C9 H9 108.5 . . ?
C14 C9 C10 112.4(8) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.4(8) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 111.8(8) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 C11 108.8(9) . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 C14 111.0(9) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
N2 C14 C9 109.0(8) . . ?
N2 C14 C13 113.3(8) . . ?
N2 C14 H14 107.6 . . ?
C9 C14 C13 111.5(8) . . ?
C9 C14 H14 107.6 . . ?
C13 C14 H14 107.6 . . ?
N2 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 N2 112.4(8) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C16 C15 123.4(8) . . ?
C17 C16 C21 117.0(10) . . ?
C21 C16 C15 119.5(9) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(9) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 O4 120.1(8) . . ?
C17 C18 C19 122.3(9) . . ?
C19 C18 O4 117.5(10) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(11) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(9) . . ?
C21 C20 H20 119.7 . . ?
O3 C21 C16 119.2(9) . . ?
O3 C21 C20 120.4(8) . . ?
C20 C21 C16 120.4(9) . . ?
F4 C22 F5 107.9(8) . . ?
F4 C22 F6 107.3(9) . . ?
F4 C22 O4 114.5(9) . . ?
F6 C22 F5 105.7(9) . . ?
O4 C22 F5 107.9(8) . . ?
O4 C22 F6 113.0(9) . . ?
O5 C23 C24 121.5(9) . . ?
O5 C23 C28 119.4(9) . . ?
C28 C23 C24 119.0(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(10) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(9) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 O6 119.6(9) . . ?
C25 C26 C27 121.1(9) . . ?
C27 C26 O6 119.3(9) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.0(9) . . ?
C23 C28 C30 120.3(9) . . ?
C27 C28 C30 119.7(9) . . ?
F7 C29 F8 106.3(11) . . ?
F7 C29 F9 105.6(13) . . ?
F9 C29 F8 107.5(11) . . ?
O6 C29 F7 113.4(13) . . ?
O6 C29 F8 109.3(11) . . ?
O6 C29 F9 114.3(12) . . ?
N3 C30 C28 112.0(8) . . ?
N3 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
C28 C30 H30A 109.2 . . ?
C28 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N3 C31 H31 109.0 . . ?
N3 C31 C32 112.5(8) . . ?
N3 C31 C36 108.6(7) . . ?
C32 C31 H31 109.0 . . ?
C36 C31 H31 109.0 . . ?
C36 C31 C32 108.6(9) . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.3(9) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C32 C33 C34 110.0(9) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C33 C34 C35 110.4(10) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 109.0(9) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
N4 C36 C31 109.9(8) . . ?
N4 C36 C35 113.2(8) . . ?
N4 C36 H36 107.5 . . ?
C31 C36 C35 110.9(8) . . ?
C31 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 N4 110.6(9) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C39 C38 C37 122.6(9) . . ?
C39 C38 C43 118.2(9) . . ?
C43 C38 C37 119.2(8) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(9) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 O8 119.3(9) . . ?
C39 C40 C41 121.8(10) . . ?
C41 C40 O8 118.8(9) . . ?
C40 C41 H41 121.2 . . ?
C40 C41 C42 117.5(11) . . ?
C42 C41 H41 121.2 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(10) . . ?
C43 C42 H42 118.8 . . ?
O7 C43 C38 119.5(9) . . ?
O7 C43 C42 121.1(9) . . ?
C42 C43 C38 119.4(9) . . ?
F10 C44 F11 106.9(8) . . ?
F12 C44 F10 106.7(10) . . ?
F12 C44 F11 107.3(10) . . ?
O8 C44 F10 113.6(10) . . ?
O8 C44 F11 108.1(9) . . ?
O8 C44 F12 113.9(9) . . ?
C51 O51 H51 109.5 . . ?
O51 C51 H51A 109.5 . . ?
O51 C51 H51B 109.5 . . ?
O51 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H71A O71 H71B 109.5 . . ?
C61A O61A H61A 109.5 . . ?
O61A C61A H61B 109.5 . . ?
O61A C61A H61C 109.5 . . ?
O61A C61A H61D 109.5 . . ?
H61B C61A H61C 109.5 . . ?
H61B C61A H61D 109.5 . . ?
H61C C61A H61D 109.5 . . ?
C61B O61B H61E 109.5 . . ?
O61B C61B H61F 109.5 . . ?
O61B C61B H61G 109.5 . . ?
O61B C61B H61H 109.5 . . ?
H61F C61B H61G 109.5 . . ?
H61F C61B H61H 109.5 . . ?
H61G C61B H61H 109.5 . . ?

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 132.3(9) . . . . ?
Zn1 O1 C1 C6 -48.2(11) . . . . ?
Zn1 O3 C21 C16 -61.7(10) . . . . ?
Zn1 O3 C21 C20 119.5(8) . . . . ?
Zn1 O5 C23 C24 -61.9(14) . . . . ?
Zn1 O5 C23 C28 117.5(10) . . . . ?
Zn1 N1 C8 C6 -62.3(10) . . . . ?
Zn1 N1 C9 C10 177.6(6) . . . . ?
Zn1 N1 C9 C14 54.3(8) . . . . ?
Zn1 N2 C14 C9 33.6(8) . . . . ?
Zn1 N2 C14 C13 158.4(7) . . . . ?
Zn1 N2 C15 C16 -51.9(9) . . . . ?
Zn2 O1 C1 C2 -53.1(14) . . . . ?
Zn2 O1 C1 C6 126.4(9) . . . . ?
Zn2 O5 C23 C24 136.8(9) . . . . ?
Zn2 O5 C23 C28 -43.7(12) . . . . ?
Zn2 O7 C43 C38 -61.5(12) . . . . ?
Zn2 O7 C43 C42 119.5(11) . . . . ?
Zn2 N3 C30 C28 -65.2(10) . . . . ?
Zn2 N3 C31 C32 169.4(7) . . . . ?
Zn2 N3 C31 C36 49.1(9) . . . . ?
Zn2 N4 C36 C31 29.1(10) . . . . ?
Zn2 N4 C36 C35 153.7(7) . . . . ?
Zn2 N4 C37 C38 -55.6(9) . . . . ?
O1 C1 C2 C3 177.5(10) . . . . ?
O1 C1 C6 C5 179.3(9) . . . . ?
O1 C1 C6 C8 -3.0(14) . . . . ?
O2 C4 C5 C6 175.7(9) . . . . ?
O4 C18 C19 C20 179.5(10) . . . . ?
O5 C23 C24 C25 -179.9(10) . . . . ?
O5 C23 C28 C27 179.4(10) . . . . ?
O5 C23 C28 C30 -2.7(15) . . . . ?
O6 C26 C27 C28 174.9(10) . . . . ?
O8 C40 C41 C42 -179.3(12) . . . . ?
N1 C9 C10 C11 -168.2(8) . . . . ?
N1 C9 C14 N2 -59.7(10) . . . . ?
N1 C9 C14 C13 174.4(9) . . . . ?
N2 C15 C16 C17 -114.1(10) . . . . ?
N2 C15 C16 C21 65.1(12) . . . . ?
N3 C31 C32 C33 -177.5(10) . . . . ?
N3 C31 C36 N4 -52.7(11) . . . . ?
N3 C31 C36 C35 -178.6(9) . . . . ?
N4 C37 C38 C39 -113.9(10) . . . . ?
N4 C37 C38 C43 64.1(12) . . . . ?
C1 C2 C3 C4 4.2(17) . . . . ?
C1 C6 C8 N1 62.5(13) . . . . ?
C2 C1 C6 C5 -1.2(14) . . . . ?
C2 C1 C6 C8 176.5(9) . . . . ?
C2 C3 C4 O2 -178.8(10) . . . . ?
C2 C3 C4 C5 -3.3(17) . . . . ?
C3 C4 C5 C6 0.1(16) . . . . ?
C4 O2 C7 F1 60.8(14) . . . . ?
C4 O2 C7 F2 -179.6(9) . . . . ?
C4 O2 C7 F3 -59.4(14) . . . . ?
C4 C5 C6 C1 2.2(14) . . . . ?
C4 C5 C6 C8 -175.6(9) . . . . ?
C5 C6 C8 N1 -119.7(10) . . . . ?
C6 C1 C2 C3 -2.0(16) . . . . ?
C7 O2 C4 C3 -78.0(13) . . . . ?
C7 O2 C4 C5 106.2(12) . . . . ?
C8 N1 C9 C10 -56.8(11) . . . . ?
C8 N1 C9 C14 179.9(8) . . . . ?
C9 N1 C8 C6 176.7(9) . . . . ?
C9 C10 C11 C12 53.0(12) . . . . ?
C10 C9 C14 N2 176.7(7) . . . . ?
C10 C9 C14 C13 50.8(11) . . . . ?
C10 C11 C12 C13 -58.6(12) . . . . ?
C11 C12 C13 C14 60.8(11) . . . . ?
C12 C13 C14 N2 178.9(8) . . . . ?
C12 C13 C14 C9 -57.6(12) . . . . ?
C14 N2 C15 C16 -173.3(8) . . . . ?
C14 C9 C10 C11 -48.6(11) . . . . ?
C15 N2 C14 C9 156.0(8) . . . . ?
C15 N2 C14 C13 -79.2(10) . . . . ?
C15 C16 C17 C18 179.8(10) . . . . ?
C15 C16 C21 O3 0.3(14) . . . . ?
C15 C16 C21 C20 179.1(9) . . . . ?
C16 C17 C18 O4 -179.7(9) . . . . ?
C16 C17 C18 C19 0.7(16) . . . . ?
C17 C16 C21 O3 179.6(8) . . . . ?
C17 C16 C21 C20 -1.7(14) . . . . ?
C17 C18 C19 C20 -0.9(17) . . . . ?
C18 O4 C22 F4 -61.2(11) . . . . ?
C18 O4 C22 F5 178.6(8) . . . . ?
C18 O4 C22 F6 62.1(12) . . . . ?
C18 C19 C20 C21 -0.2(17) . . . . ?
C19 C20 C21 O3 -179.7(10) . . . . ?
C19 C20 C21 C16 1.5(15) . . . . ?
C21 C16 C17 C18 0.6(14) . . . . ?
C22 O4 C18 C17 87.7(12) . . . . ?
C22 O4 C18 C19 -92.7(12) . . . . ?
C23 C24 C25 C26 -0.9(18) . . . . ?
C23 C28 C30 N3 62.9(14) . . . . ?
C24 C23 C28 C27 -1.1(16) . . . . ?
C24 C23 C28 C30 176.8(10) . . . . ?
C24 C25 C26 O6 -175.3(11) . . . . ?
C24 C25 C26 C27 1.6(18) . . . . ?
C25 C26 C27 C28 -2.0(17) . . . . ?
C26 O6 C29 F7 56.8(14) . . . . ?
C26 O6 C29 F8 175.2(10) . . . . ?
C26 O6 C29 F9 -64.3(16) . . . . ?
C26 C27 C28 C23 1.8(17) . . . . ?
C26 C27 C28 C30 -176.1(10) . . . . ?
C27 C28 C30 N3 -119.2(11) . . . . ?
C28 C23 C24 C25 0.7(17) . . . . ?
C29 O6 C26 C25 -97.1(13) . . . . ?
C29 O6 C26 C27 86.0(14) . . . . ?
C30 N3 C31 C32 -65.8(12) . . . . ?
C30 N3 C31 C36 174.0(9) . . . . ?
C31 N3 C30 C28 172.6(9) . . . . ?
C31 C32 C33 C34 56.9(14) . . . . ?
C32 C31 C36 N4 -175.4(8) . . . . ?
C32 C31 C36 C35 58.7(11) . . . . ?
C32 C33 C34 C35 -57.0(13) . . . . ?
C33 C34 C35 C36 58.8(12) . . . . ?
C34 C35 C36 N4 175.7(9) . . . . ?
C34 C35 C36 C31 -60.3(12) . . . . ?
C36 N4 C37 C38 -177.3(8) . . . . ?
C36 C31 C32 C33 -57.2(12) . . . . ?
C37 N4 C36 C31 151.8(8) . . . . ?
C37 N4 C36 C35 -83.7(11) . . . . ?
C37 C38 C39 C40 178.2(11) . . . . ?
C37 C38 C43 O7 2.0(15) . . . . ?
C37 C38 C43 C42 -179.0(11) . . . . ?
C38 C39 C40 O8 179.7(10) . . . . ?
C38 C39 C40 C41 0.3(18) . . . . ?
C39 C38 C43 O7 -179.8(10) . . . . ?
C39 C38 C43 C42 -0.9(17) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 O8 C44 F10 -61.4(12) . . . . ?
C40 O8 C44 F11 -179.8(8) . . . . ?
C40 O8 C44 F12 61.0(12) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 O7 -179.8(13) . . . . ?
C41 C42 C43 C38 1(2) . . . . ?
C43 C38 C39 C40 0.1(15) . . . . ?
C44 O8 C40 C39 93.7(13) . . . . ?
C44 O8 C40 C41 -86.9(14) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in oil'
_olex2_submission_original_sample_id NBE728
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.927
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_2RS
_database_code_depnum_ccdc_archive 'CCDC 2231661'
loop_
_audit_author_name
_audit_author_address
'George Kostakis'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2022-12-20 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H44 F4 N4 O4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C40 H48 F4 N4 O6 Zn2'
_chemical_formula_weight         887.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H F N'
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                   8.1340(3)
_cell_length_b                   10.6803(4)
_cell_length_c                   12.4823(5)
_cell_angle_alpha                64.938(4)
_cell_angle_beta                 75.120(3)
_cell_angle_gamma                78.039(3)
_cell_volume                     943.32(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    10164
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.7840
_cell_measurement_theta_min      3.9700
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17027
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.013
_diffrn_reflns_theta_max         67.013
_diffrn_reflns_theta_min         3.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9887
_diffrn_measured_fraction_theta_max 0.8173
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   1.00    3.00    --    0.00  13.00-120.00  178
  2  ω   -176.00   2.00   1.00   12.50    --  -87.00  13.00-120.00  178
  3  ω    -89.00  89.00   1.00    3.00    --    0.00  20.00  60.00  178
  4  ω    -84.00  94.00   1.00   12.50    --    5.00  13.00-120.00  178
  5  ω   -176.00   2.00   1.00   12.50    --  -87.00  60.00 -81.62  178
  6  ω   -176.00   2.00   1.00   12.50    --  -87.00  60.00 157.39  178
  7  ω   -176.00 -10.00   1.00   12.50    --  -87.00  59.00 -17.24  166
  8  ω   -175.00   1.00   1.00   12.50    --  -87.00  60.00-148.82  176
  9  ω   -163.00-133.00   1.00   12.50    --  -87.00  10.00  30.00   30
 10  ω    -34.00  -7.00   1.00   12.50    --  -87.00  10.00  30.00   27
 11  ω   -156.00-129.00   1.00   12.50    --  -87.00  55.00  28.28   27
 12  ω   -122.00 -92.00   1.00   12.50    --  -87.00  55.00  28.28   30
 13  ω    -50.00 -23.00   1.00   12.50    --  -87.00  55.00  28.28   27
 14  ω   -106.00 -81.00   1.00   12.50    --  -87.00  50.00 120.00   25
 15  ω   -173.00-146.00   1.00   12.50    --  -87.00  60.00 123.26   27
 16  ω   -129.00-104.00   1.00   12.50    --  -87.00  60.00  46.91   25
 17  ω    -45.00 -18.00   1.00   12.50    --  -87.00  60.00 123.26   27
 18  ω   -108.00 -30.00   1.00   12.50    --  -87.00  40.00  90.00   78
 19  ω   -131.00-104.00   1.00   12.50    --  -87.00  40.00 -30.00   27
 20  ω    -56.00 -29.00   1.00   12.50    --  -87.00  20.00-150.00   27
 21  ω   -165.00-138.00   1.00   12.50    --  -87.00  60.00   6.70   27
 22  ω    -33.00  -6.00   1.00   12.50    --  -87.00  60.00   6.70   27
 23  ω   -170.00 -23.00   1.00   12.50    --  -87.00  60.00 -46.19  147
 24  ω   -150.00-123.00   1.00   12.50    --  -87.00  10.00 -90.00   27
 25  ω   -109.00 -82.00   1.00   12.50    --  -87.00  30.00 150.00   27
 26  ω   -172.00 -22.00   1.00   12.50    --  -87.00  40.00-180.00  150
 27  ω   -171.00-144.00   1.00   12.50    --  -87.00  50.00-120.00   27
 28  ω   -154.00-127.00   1.00   12.50    --  -87.00  50.00 120.00   27
 29  ω   -175.00-134.00   1.00   12.50    --  -87.00  60.00  46.91   41
 30  ω   -146.00-119.00   1.00   12.50    --  -87.00  57.00 -72.96   27
 31  ω   -175.00 -84.00   1.00   12.50    --  -87.00  60.00  91.11   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0060030000
_diffrn_orient_matrix_UB_12      -0.1542174000
_diffrn_orient_matrix_UB_13      0.0281071000
_diffrn_orient_matrix_UB_21      0.1966354000
_diffrn_orient_matrix_UB_22      -0.0253008000
_diffrn_orient_matrix_UB_23      -0.0161176000
_diffrn_orient_matrix_UB_31      -0.0139486000
_diffrn_orient_matrix_UB_32      -0.0354654000
_diffrn_orient_matrix_UB_33      0.1349608000
_diffrn_oxdiff_digest_frames     
;
013b865554c1889a2fccad4240c3be6d370002598d8
;
_diffrn_oxdiff_digest_hkl        
;
015d5289a4ac906959b5e46184e77cce9091af
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3192
_reflns_number_total             3328
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.254
_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)+6.2839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H8A(0.5) H8B(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 H10D(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) C21(0.5) H21(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C11(0.5) H11A(0.5) H11B(0.5) C13(0.5) H13(0.5)
3.a Free rotating group:
 O3(H3A,H3B)
3.b Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A), N2(H2B), C8(H8A), C8(H8B), C21(H21), C13(H13)
3.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D), C12(H12A,H12B),
 C12(H12C,H12D), C14(H14A,H14B), C22(H22A,H22B), C11(H11A,H11B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C16(H16), C17(H17), C18(H18)
;
_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 0.18731(9) 0.44354(7) 0.52250(6) 0.0230(2) Uani 1 1 d . . . . .
F1 F 0.3841(6) 0.6990(4) 0.1390(3) 0.0645(14) Uani 1 1 d . . . . .
F2 F -0.0855(5) 0.8848(4) 0.4866(3) 0.0470(10) Uani 1 1 d . . . . .
O1 O 0.3394(5) 0.5555(4) 0.3785(3) 0.0308(9) Uani 1 1 d . . . . .
O2 O -0.0003(5) 0.6098(4) 0.5281(3) 0.0250(8) Uani 1 1 d . . . . .
N1 N 0.3553(6) 0.2549(5) 0.5444(4) 0.0320(11) Uani 1 1 d . . . . .
H1 H 0.316171 0.203278 0.506473 0.038 Uiso 1 1 calc R U . . .
N2 N 0.1764(9) 0.3755(6) 0.7077(5) 0.0529(17) Uani 1 1 d . . . . .
H2A H 0.233465 0.448362 0.710237 0.063 Uiso 0.5 1 calc R U P A 1
H2B H 0.263732 0.411009 0.728139 0.063 Uiso 0.5 1 calc R U P B 2
C1 C 0.4465(7) 0.4986(6) 0.3077(5) 0.0303(13) Uani 1 1 d . . . . .
C2 C 0.4741(9) 0.5707(7) 0.1827(6) 0.0447(17) Uani 1 1 d . . . . .
C3 C 0.5852(10) 0.5215(8) 0.1018(6) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.597468 0.575239 0.017646 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6786(9) 0.3928(7) 0.1452(6) 0.0487(18) Uani 1 1 d . . . . .
H4 H 0.756745 0.356882 0.091279 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6568(8) 0.3177(7) 0.2670(6) 0.0415(16) Uani 1 1 d . . . . .
H5 H 0.719955 0.228555 0.296282 0.050 Uiso 1 1 calc R U . . .
C6 C 0.5444(7) 0.3674(6) 0.3507(5) 0.0297(12) Uani 1 1 d . . . . .
C7 C 0.5315(7) 0.2858(6) 0.4834(6) 0.0331(13) Uani 1 1 d . . . . .
H7A H 0.607947 0.197493 0.497461 0.040 Uiso 1 1 calc R U . . .
H7B H 0.570699 0.339378 0.518507 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3342(13) 0.1711(7) 0.6759(6) 0.068(3) Uani 1 1 d . . . . .
H8A H 0.213841 0.150937 0.690827 0.081 Uiso 0.5 1 calc R U P C 1
H8B H 0.423282 0.210855 0.690617 0.081 Uiso 0.5 1 calc R U P D 2
C9 C 0.4182(9) 0.0267(6) 0.7121(6) 0.0385(15) Uani 1 1 d . . . . .
H9A H 0.542457 0.029023 0.679020 0.046 Uiso 1 1 calc R U . . .
H9B H 0.373538 -0.021857 0.675176 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3937(12) -0.0560(7) 0.8452(7) 0.055(2) Uani 1 1 d . . . . .
H10A H 0.288772 -0.102652 0.870861 0.066 Uiso 0.5 1 calc R U P E 1
H10B H 0.491431 -0.129524 0.862021 0.066 Uiso 0.5 1 calc R U P E 1
H10C H 0.397933 -0.154897 0.859033 0.066 Uiso 0.5 1 calc R U P F 2
H10D H 0.493067 -0.048151 0.873146 0.066 Uiso 0.5 1 calc R U P F 2
C12 C 0.2278(15) 0.1481(9) 0.8852(7) 0.083(3) Uani 1 1 d . . . . .
H12A H 0.200939 0.198459 0.939489 0.099 Uiso 0.5 1 calc R U P G 1
H12B H 0.123008 0.112245 0.888405 0.099 Uiso 0.5 1 calc R U P G 1
H12C H 0.128959 0.176725 0.938616 0.099 Uiso 0.5 1 calc R U P H 2
H12D H 0.333339 0.175691 0.890690 0.099 Uiso 0.5 1 calc R U P H 2
C14 C 0.0000(10) 0.4037(7) 0.7668(6) 0.0454(17) Uani 1 1 d . . . . .
H14A H -0.012315 0.351008 0.854942 0.055 Uiso 1 1 calc R U . . .
H14B H -0.080162 0.372397 0.737919 0.055 Uiso 1 1 calc R U . . .
C15 C -0.0442(8) 0.5578(6) 0.7394(5) 0.0323(13) Uani 1 1 d . . . . .
C16 C -0.0904(9) 0.6055(8) 0.8319(6) 0.0441(16) Uani 1 1 d . . . . .
H16 H -0.093340 0.540357 0.912733 0.053 Uiso 1 1 calc R U . . .
C17 C -0.1325(8) 0.7459(8) 0.8091(7) 0.0466(17) Uani 1 1 d . . . . .
H17 H -0.163283 0.776482 0.873583 0.056 Uiso 1 1 calc R U . . .
C18 C -0.1291(8) 0.8405(7) 0.6924(7) 0.0416(16) Uani 1 1 d . . . . .
H18 H -0.157066 0.937229 0.674549 0.050 Uiso 1 1 calc R U . . .
C19 C -0.0839(8) 0.7909(6) 0.6018(6) 0.0335(13) Uani 1 1 d . . . . .
C20 C -0.0423(7) 0.6519(6) 0.6205(5) 0.0268(12) Uani 1 1 d . . . . .
C21 C 0.3070(19) 0.2477(12) 0.7477(11) 0.035(3) Uani 0.5 1 d . . P I 1
H21 H 0.417710 0.276616 0.745275 0.043 Uiso 0.5 1 calc R U P I 1
C22 C 0.379(2) 0.0256(13) 0.9198(13) 0.048(4) Uani 0.5 1 d . . P I 1
H22A H 0.487894 0.064227 0.902977 0.057 Uiso 0.5 1 calc R U P I 1
H22B H 0.353333 -0.034829 1.006559 0.057 Uiso 0.5 1 calc R U P I 1
C11 C 0.2457(19) -0.0230(14) 0.9185(12) 0.049(4) Uani 0.5 1 d . . P I 2
H11A H 0.253366 -0.076347 1.004423 0.058 Uiso 0.5 1 calc R U P I 2
H11B H 0.144396 -0.046606 0.903808 0.058 Uiso 0.5 1 calc R U P I 2
C13 C 0.1991(16) 0.2116(11) 0.7496(11) 0.029(3) Uani 0.5 1 d . . P I 2
H13 H 0.092267 0.181225 0.747147 0.034 Uiso 0.5 1 calc R U P I 2
O3 O 0.1865(7) 0.8379(5) 0.3007(5) 0.0575(14) Uani 1 1 d G . . . .
H3A H 0.255189 0.764686 0.297724 0.086 Uiso 1 1 d G U . . .
H3B H 0.094195 0.812041 0.354025 0.086 Uiso 1 1 d G U . . .


_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 Zn1 3.1365(14) 2_566 ?
Zn1 O1 1.959(4) . ?
Zn1 O2 2.049(4) 2_566 ?
Zn1 O2 2.101(4) . ?
Zn1 N1 2.141(5) . ?
Zn1 N2 2.093(5) . ?
F1 C2 1.366(7) . ?
F2 C19 1.363(7) . ?
O1 C1 1.323(7) . ?
O2 C20 1.350(6) . ?
N1 H1 1.0000 . ?
N1 C7 1.472(8) . ?
N1 C8 1.483(8) . ?
N2 H2A 1.0000 . ?
N2 H2B 1.0000 . ?
N2 C14 1.469(9) . ?
N2 C21 1.528(13) . ?
N2 C13 1.585(12) . ?
C1 C2 1.397(9) . ?
C1 C6 1.416(8) . ?
C2 C3 1.377(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(8) . ?
C6 C7 1.497(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C9 1.477(8) . ?
C8 C21 1.402(14) . ?
C8 C13 1.364(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.496(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C22 1.493(15) . ?
C10 C11 1.394(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C21 1.632(15) . ?
C12 C22 1.594(15) . ?
C12 C11 1.676(16) . ?
C12 C13 1.596(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.515(9) . ?
C15 C16 1.389(8) . ?
C15 C20 1.395(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(9) . ?
C19 C20 1.383(8) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 H13 1.0000 . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8701 . ?

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 Zn1 106.42(12) . 2_566 ?
O1 Zn1 O2 109.43(16) . 2_566 ?
O1 Zn1 O2 95.61(15) . . ?
O1 Zn1 N1 93.54(17) . . ?
O1 Zn1 N2 133.9(2) . . ?
O2 Zn1 Zn1 41.53(10) 2_566 2_566 ?
O2 Zn1 Zn1 40.28(10) . 2_566 ?
O2 Zn1 O2 81.82(15) 2_566 . ?
O2 Zn1 N1 96.33(17) 2_566 . ?
O2 Zn1 N1 170.76(17) . . ?
O2 Zn1 N2 116.7(2) 2_566 . ?
N1 Zn1 Zn1 137.16(15) . 2_566 ?
N2 Zn1 Zn1 106.92(18) . 2_566 ?
N2 Zn1 O2 89.82(17) . . ?
N2 Zn1 N1 82.91(19) . . ?
C1 O1 Zn1 120.9(3) . . ?
Zn1 O2 Zn1 98.18(15) 2_566 . ?
C20 O2 Zn1 119.5(3) . 2_566 ?
C20 O2 Zn1 123.3(3) . . ?
Zn1 N1 H1 108.4 . . ?
C7 N1 Zn1 110.5(3) . . ?
C7 N1 H1 108.4 . . ?
C7 N1 C8 114.7(6) . . ?
C8 N1 Zn1 106.4(4) . . ?
C8 N1 H1 108.4 . . ?
Zn1 N2 H2A 101.3 . . ?
Zn1 N2 H2B 113.8 . . ?
C14 N2 Zn1 109.4(4) . . ?
C14 N2 H2A 101.3 . . ?
C14 N2 H2B 113.8 . . ?
C14 N2 C21 129.9(7) . . ?
C14 N2 C13 102.7(7) . . ?
C21 N2 Zn1 109.1(5) . . ?
C21 N2 H2A 101.3 . . ?
C13 N2 Zn1 102.0(5) . . ?
C13 N2 H2B 113.8 . . ?
O1 C1 C2 120.2(5) . . ?
O1 C1 C6 123.9(5) . . ?
C2 C1 C6 115.8(5) . . ?
F1 C2 C1 117.0(5) . . ?
F1 C2 C3 118.4(6) . . ?
C3 C2 C1 124.6(6) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(6) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 119.8(5) . . ?
C5 C6 C1 119.1(6) . . ?
C5 C6 C7 121.1(5) . . ?
N1 C7 C6 111.9(5) . . ?
N1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 H8A 98.3 . . ?
N1 C8 H8B 96.6 . . ?
C9 C8 N1 115.9(6) . . ?
C9 C8 H8A 98.3 . . ?
C9 C8 H8B 96.6 . . ?
C21 C8 N1 115.2(7) . . ?
C21 C8 H8A 98.3 . . ?
C21 C8 C9 122.7(8) . . ?
C13 C8 N1 117.9(7) . . ?
C13 C8 H8B 96.6 . . ?
C13 C8 C9 122.2(7) . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C8 C9 C10 114.9(6) . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C9 C10 H10C 107.6 . . ?
C9 C10 H10D 107.6 . . ?
H10A C10 H10B 107.5 . . ?
H10C C10 H10D 107.1 . . ?
C22 C10 C9 115.3(7) . . ?
C22 C10 H10A 108.5 . . ?
C22 C10 H10B 108.5 . . ?
C11 C10 C9 118.7(8) . . ?
C11 C10 H10C 107.6 . . ?
C11 C10 H10D 107.6 . . ?
H12A C12 H12B 109.2 . . ?
H12C C12 H12D 109.3 . . ?
C21 C12 H12A 111.2 . . ?
C21 C12 H12B 111.2 . . ?
C22 C12 H12A 111.2 . . ?
C22 C12 H12B 111.2 . . ?
C22 C12 C21 102.6(9) . . ?
C11 C12 H12C 111.5 . . ?
C11 C12 H12D 111.5 . . ?
C13 C12 H12C 111.5 . . ?
C13 C12 H12D 111.5 . . ?
C13 C12 C11 101.4(8) . . ?
N2 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
N2 C14 C15 110.4(5) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 C20 119.8(6) . . ?
C20 C15 C14 119.5(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(6) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.9 . . ?
C17 C18 C19 118.1(6) . . ?
C19 C18 H18 120.9 . . ?
F2 C19 C18 117.9(5) . . ?
F2 C19 C20 117.7(5) . . ?
C18 C19 C20 124.4(6) . . ?
O2 C20 C15 121.8(5) . . ?
O2 C20 C19 121.6(5) . . ?
C19 C20 C15 116.6(5) . . ?
N2 C21 C12 107.3(9) . . ?
N2 C21 H21 110.0 . . ?
C8 C21 N2 111.7(9) . . ?
C8 C21 C12 107.7(9) . . ?
C8 C21 H21 110.0 . . ?
C12 C21 H21 110.0 . . ?
C10 C22 C12 107.2(9) . . ?
C10 C22 H22A 110.3 . . ?
C10 C22 H22B 110.3 . . ?
C12 C22 H22A 110.3 . . ?
C12 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C10 C11 C12 107.8(9) . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N2 C13 C12 106.3(8) . . ?
N2 C13 H13 109.4 . . ?
C8 C13 N2 110.4(9) . . ?
C8 C13 C12 111.7(9) . . ?
C8 C13 H13 109.4 . . ?
C12 C13 H13 109.4 . . ?
H3A O3 H3B 109.5 . . ?

_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 1.681
_oxdiff_exptl_absorpt_empirical_full_min 0.550
