# 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_2-F5


_database_code_depnum_ccdc_archive 'CCDC 2256678'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H50 F5 N3 O Zn'
_chemical_formula_sum            'C46 H50 F5 N3 O Zn'
_chemical_formula_weight         821.26

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.1701(14)
_cell_length_b                   16.7089(18)
_cell_length_c                   21.257(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.129(5)
_cell_angle_gamma                90
_cell_volume                     4209.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.64

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.643
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            7410
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7410
_reflns_number_gt                5002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 

 After numerous attempts using different crystallization conditions, the 2-F5
 crystals could only be obtained as twins with at least 5 domains, although one
 of them represents 50% of the total, while the remaining domains had
 percentages lower than 10%. However, we were unable to obtain reliable
 refinement data by incorporating more than one domain and refining the BASF
 parameter and HKLF5 reflection file. Consequently, we only utilized the most
 intense and significant reflections from the primary or main domain. In this
 way we avoid the twinning problem, allowing us to obtain crystallographic
 data of somewhat more acceptable quality despite the very poor quality of
 the crystal. The crystal structure of 2-F5 crystallizes in the centrosymmetric
 space group P21/n. Several carbon atoms exhibit positional disorder, but
 modelling or applying ADP restraints was unnecessary.

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1289P)²+31.5333P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7410
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28357(7) 0.28196(6) 0.68092(4) 0.0496(3) Uani 1 1 d . . . . .
F1 F 0.1908(4) 0.1636(3) 0.6303(2) 0.0643(12) Uani 1 1 d . . . . .
F2 F 0.0387(5) 0.0564(3) 0.5662(3) 0.0840(15) Uani 1 1 d . . . . .
F3 F -0.1790(5) 0.1016(4) 0.5163(3) 0.0944(18) Uani 1 1 d . . . . .
F4 F -0.2412(4) 0.2568(4) 0.5298(3) 0.0910(17) Uani 1 1 d . . . . .
F5 F -0.0917(4) 0.3631(3) 0.5935(3) 0.0829(15) Uani 1 1 d . . . . .
O1 O 0.1265(4) 0.3188(3) 0.6448(2) 0.0532(13) Uani 1 1 d . . . . .
N1 N 0.4176(4) 0.3302(3) 0.7299(2) 0.0366(12) Uani 1 1 d . . . . .
N2 N 0.3752(4) 0.3030(3) 0.6057(2) 0.0313(11) Uani 1 1 d . . . . .
N3 N 0.2864(4) 0.2376(3) 0.7776(2) 0.0321(11) Uani 1 1 d . . . . .
C1 C 0.4977(5) 0.3560(3) 0.6985(3) 0.0313(13) Uani 1 1 d . . . . .
C2 C 0.5964(6) 0.3903(4) 0.7313(3) 0.0437(16) Uani 1 1 d . . . . .
H2 H 0.651637 0.405441 0.708322 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6185(8) 0.4041(6) 0.8021(4) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.696216 0.382929 0.819933 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5412(6) 0.3528(5) 0.8315(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.560010 0.342043 0.876582 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4460(5) 0.3222(4) 0.7946(3) 0.0337(14) Uani 1 1 d . . . . .
C6 C 0.4699(5) 0.3397(3) 0.6290(3) 0.0306(13) Uani 1 1 d . . . . .
C7 C 0.5508(6) 0.3647(4) 0.5886(3) 0.0475(17) Uani 1 1 d . . . . .
H7A H 0.520852 0.348554 0.543634 0.071 Uiso 1 1 calc R U . . .
H7B H 0.623995 0.338785 0.605025 0.071 Uiso 1 1 calc R U . . .
H7C H 0.560319 0.422906 0.590815 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6209(9) 0.4862(5) 0.8239(5) 0.076(3) Uani 1 1 d . . . . .
H8A H 0.632429 0.485906 0.871510 0.092 Uiso 1 1 calc R U . . .
H8B H 0.545890 0.510109 0.806058 0.092 Uiso 1 1 calc R U . . .
C9 C 0.7122(8) 0.5421(5) 0.8058(4) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.6867(7) 0.6228(5) 0.8010(4) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.616819 0.640685 0.808659 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7598(8) 0.6776(5) 0.7854(4) 0.065(2) Uani 1 1 d . . . . .
H11 H 0.740556 0.732792 0.782834 0.078 Uiso 1 1 calc R U . . .
C12 C 0.8605(8) 0.6533(6) 0.7736(5) 0.074(3) Uani 1 1 d . . . . .
H12 H 0.910986 0.690306 0.761203 0.089 Uiso 1 1 calc R U . . .
C13 C 0.8859(9) 0.5733(7) 0.7802(6) 0.094(4) Uani 1 1 d . . . . .
H13 H 0.956732 0.554966 0.774336 0.112 Uiso 1 1 calc R U . . .
C14 C 0.8111(9) 0.5194(5) 0.7952(5) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.830411 0.464218 0.798097 0.101 Uiso 1 1 calc R U . . .
C15 C 0.3670(6) 0.2688(4) 0.8195(3) 0.0389(15) Uani 1 1 d . . . . .
C16 C 0.3877(7) 0.2557(5) 0.8915(3) 0.060(2) Uani 1 1 d . . . . .
H16A H 0.330536 0.219123 0.900872 0.090 Uiso 1 1 calc R U . . .
H16B H 0.383142 0.307065 0.913107 0.090 Uiso 1 1 calc R U . . .
H16C H 0.462853 0.232516 0.907386 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3383(5) 0.2889(4) 0.5379(3) 0.0355(14) Uani 1 1 d . . . . .
C18 C 0.2827(5) 0.3494(4) 0.4978(3) 0.0438(16) Uani 1 1 d . . . . .
C19 C 0.2497(6) 0.3342(5) 0.4317(3) 0.0534(19) Uani 1 1 d . . . . .
H19 H 0.213021 0.374988 0.403441 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2694(7) 0.2611(6) 0.4069(4) 0.062(2) Uani 1 1 d . . . . .
H20 H 0.248319 0.252125 0.361633 0.074 Uiso 1 1 calc R U . . .
C21 C 0.3188(7) 0.2019(5) 0.4468(4) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.329869 0.151242 0.428894 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3538(6) 0.2128(4) 0.5127(3) 0.0441(16) Uani 1 1 d . . . . .
C23 C 0.2565(7) 0.4314(4) 0.5237(4) 0.0538(19) Uani 1 1 d . . . . .
H23 H 0.283796 0.430906 0.571791 0.065 Uiso 1 1 calc R U . . .
C24 C 0.3167(8) 0.4993(6) 0.4970(5) 0.083(3) Uani 1 1 d . . . . .
H24A H 0.290401 0.501389 0.449901 0.125 Uiso 1 1 calc R U . . .
H24B H 0.398313 0.489720 0.508249 0.125 Uiso 1 1 calc R U . . .
H24C H 0.300141 0.550242 0.515696 0.125 Uiso 1 1 calc R U . . .
C25 C 0.1299(7) 0.4468(6) 0.5080(5) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.113879 0.494485 0.531243 0.109 Uiso 1 1 calc R U . . .
H25B H 0.091096 0.400502 0.521278 0.109 Uiso 1 1 calc R U . . .
H25C H 0.103102 0.455246 0.461427 0.109 Uiso 1 1 calc R U . . .
C26 C 0.4133(7) 0.1452(4) 0.5561(4) 0.0527(19) Uani 1 1 d . . . . .
H26 H 0.415721 0.160687 0.601879 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5346(8) 0.1355(6) 0.5497(5) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.535113 0.115524 0.506466 0.121 Uiso 1 1 calc R U . . .
H27B H 0.573790 0.097312 0.582192 0.121 Uiso 1 1 calc R U . . .
H27C H 0.573041 0.187369 0.556470 0.121 Uiso 1 1 calc R U . . .
C28 C 0.3501(10) 0.0662(5) 0.5434(5) 0.083(3) Uani 1 1 d . . . . .
H28A H 0.356743 0.045014 0.501428 0.125 Uiso 1 1 calc R U . . .
H28B H 0.270369 0.074878 0.543088 0.125 Uiso 1 1 calc R U . . .
H28C H 0.382544 0.027869 0.577443 0.125 Uiso 1 1 calc R U . . .
C29 C 0.2050(6) 0.1854(4) 0.7974(3) 0.0363(14) Uani 1 1 d . . . . .
C30 C 0.2191(6) 0.1023(4) 0.7933(3) 0.0424(16) Uani 1 1 d . . . . .
C31 C 0.1404(7) 0.0532(4) 0.8126(4) 0.0523(19) Uani 1 1 d . . . . .
H31 H 0.149229 -0.003240 0.811324 0.063 Uiso 1 1 calc R U . . .
C32 C 0.0499(7) 0.0842(4) 0.8337(4) 0.0527(19) Uani 1 1 d . . . . .
H32 H -0.002730 0.049500 0.846615 0.063 Uiso 1 1 calc R U . . .
C33 C 0.0367(6) 0.1662(4) 0.8358(4) 0.0496(18) Uani 1 1 d . . . . .
H33 H -0.025432 0.187491 0.850433 0.060 Uiso 1 1 calc R U . . .
C34 C 0.1135(6) 0.2188(4) 0.8168(3) 0.0404(15) Uani 1 1 d . . . . .
C35 C 0.3183(6) 0.0654(4) 0.7709(4) 0.0487(18) Uani 1 1 d . . . . .
H35 H 0.354110 0.108449 0.749707 0.058 Uiso 1 1 calc R U . . .
C36 C 0.2791(9) -0.0004(5) 0.7211(4) 0.071(2) Uani 1 1 d . . . . .
H36A H 0.255041 -0.047102 0.742426 0.107 Uiso 1 1 calc R U . . .
H36B H 0.341402 -0.015539 0.701370 0.107 Uiso 1 1 calc R U . . .
H36C H 0.215699 0.019273 0.687664 0.107 Uiso 1 1 calc R U . . .
C37 C 0.4065(9) 0.0335(6) 0.8271(5) 0.084(3) Uani 1 1 d . . . . .
H37A H 0.437539 0.077689 0.856020 0.126 Uiso 1 1 calc R U . . .
H37B H 0.467237 0.007957 0.811001 0.126 Uiso 1 1 calc R U . . .
H37C H 0.371980 -0.005933 0.850842 0.126 Uiso 1 1 calc R U . . .
C38 C 0.0918(6) 0.3083(4) 0.8164(4) 0.0513(19) Uani 1 1 d . . . . .
H38 H 0.153795 0.335710 0.800846 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0929(9) 0.3390(6) 0.8832(5) 0.086(3) Uani 1 1 d . . . . .
H39A H 0.165768 0.326695 0.912165 0.129 Uiso 1 1 calc R U . . .
H39B H 0.032333 0.313190 0.899299 0.129 Uiso 1 1 calc R U . . .
H39C H 0.081176 0.397065 0.881577 0.129 Uiso 1 1 calc R U . . .
C40 C -0.0193(8) 0.3277(5) 0.7693(5) 0.072(3) Uani 1 1 d . . . . .
H40A H -0.082069 0.306499 0.786069 0.108 Uiso 1 1 calc R U . . .
H40B H -0.020083 0.303127 0.727299 0.108 Uiso 1 1 calc R U . . .
H40C H -0.027174 0.385817 0.764159 0.108 Uiso 1 1 calc R U . . .
C41 C 0.0546(6) 0.2658(5) 0.6134(3) 0.0488(18) Uani 1 1 d . . . . .
C42 C 0.0840(6) 0.1872(5) 0.6047(3) 0.0465(17) Uani 1 1 d . . . . .
C43 C 0.0073(7) 0.1321(5) 0.5728(4) 0.061(2) Uani 1 1 d . . . . .
C44 C -0.1028(7) 0.1549(6) 0.5477(4) 0.062(2) Uani 1 1 d . . . . .
C45 C -0.1344(6) 0.2334(6) 0.5546(4) 0.060(2) Uani 1 1 d . . . . .
C46 C -0.0574(7) 0.2875(5) 0.5867(4) 0.057(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.904(5) . ?
Zn1 O1 1.989(5) . ?
Zn1 N3 2.178(5) . ?
Zn1 N2 2.176(5) . ?
Zn1 F1 2.406(5) . ?
F1 C42 1.349(8) . ?
F2 C43 1.338(10) . ?
F3 C44 1.348(9) . ?
F4 C45 1.345(9) . ?
F5 C46 1.348(9) . ?
O1 C41 1.316(8) . ?
N1 C5 1.347(8) . ?
N1 C1 1.368(8) . ?
N2 C6 1.300(8) . ?
N2 C17 1.429(8) . ?
N3 C15 1.277(8) . ?
N3 C29 1.451(8) . ?
C1 C2 1.370(9) . ?
C1 C6 1.465(9) . ?
C2 C3 1.487(10) . ?
C2 H2 0.9500 . ?
C3 C8 1.445(12) . ?
C3 C4 1.510(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.344(9) . ?
C4 H4 0.9500 . ?
C5 C15 1.493(9) . ?
C6 C7 1.505(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.564(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.329(13) . ?
C9 C10 1.383(12) . ?
C10 C11 1.368(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.511(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.394(9) . ?
C17 C22 1.408(9) . ?
C18 C19 1.395(10) . ?
C18 C23 1.536(10) . ?
C19 C20 1.373(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.351(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(10) . ?
C21 H21 0.9500 . ?
C22 C26 1.533(10) . ?
C23 C24 1.528(12) . ?
C23 C25 1.523(11) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.521(12) . ?
C26 C28 1.520(11) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.390(9) . ?
C29 C30 1.404(9) . ?
C30 C31 1.392(10) . ?
C30 C35 1.525(10) . ?
C31 C32 1.380(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(9) . ?
C33 H33 0.9500 . ?
C34 C38 1.519(10) . ?
C35 C37 1.511(12) . ?
C35 C36 1.524(11) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.508(12) . ?
C38 C40 1.523(12) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.384(11) . ?
C41 C46 1.400(11) . ?
C42 C43 1.376(11) . ?
C43 C44 1.378(12) . ?
C44 C45 1.385(12) . ?
C45 C46 1.367(11) . ?

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
N1 Zn1 O1 135.2(2) . . ?
N1 Zn1 N3 78.5(2) . . ?
O1 Zn1 N3 106.1(2) . . ?
N1 Zn1 N2 79.3(2) . . ?
O1 Zn1 N2 105.9(2) . . ?
N3 Zn1 N2 147.98(19) . . ?
N1 Zn1 F1 148.1(2) . . ?
O1 Zn1 F1 76.69(18) . . ?
N3 Zn1 F1 92.72(17) . . ?
N2 Zn1 F1 94.07(17) . . ?
C42 F1 Zn1 104.6(4) . . ?
C41 O1 Zn1 117.2(5) . . ?
C5 N1 C1 118.8(5) . . ?
C5 N1 Zn1 120.3(4) . . ?
C1 N1 Zn1 119.0(4) . . ?
C6 N2 C17 120.7(5) . . ?
C6 N2 Zn1 110.8(4) . . ?
C17 N2 Zn1 128.2(4) . . ?
C15 N3 C29 120.7(5) . . ?
C15 N3 Zn1 111.3(4) . . ?
C29 N3 Zn1 127.7(4) . . ?
N1 C1 C2 121.6(6) . . ?
N1 C1 C6 113.9(5) . . ?
C2 C1 C6 124.4(5) . . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C8 C3 C2 117.3(8) . . ?
C8 C3 C4 112.1(8) . . ?
C2 C3 C4 110.1(6) . . ?
C8 C3 H3 105.5 . . ?
C2 C3 H3 105.5 . . ?
C4 C3 H3 105.5 . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 123.1(6) . . ?
N1 C5 C15 112.6(5) . . ?
C4 C5 C15 124.0(6) . . ?
N2 C6 C1 117.0(5) . . ?
N2 C6 C7 123.5(6) . . ?
C1 C6 C7 119.5(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 116.8(7) . . ?
C3 C8 H8A 108.1 . . ?
C9 C8 H8A 108.1 . . ?
C3 C8 H8B 108.1 . . ?
C9 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C14 C9 C10 117.5(8) . . ?
C14 C9 C8 126.3(8) . . ?
C10 C9 C8 116.1(8) . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 117.4(8) . . ?
C11 C12 H12 121.3 . . ?
C13 C12 H12 121.3 . . ?
C14 C13 C12 121.3(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C9 C14 C13 121.8(9) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
N3 C15 C5 116.9(6) . . ?
N3 C15 C16 124.9(6) . . ?
C5 C15 C16 118.3(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.8(6) . . ?
C18 C17 N2 119.6(6) . . ?
C22 C17 N2 119.6(5) . . ?
C17 C18 C19 118.1(7) . . ?
C17 C18 C23 122.7(6) . . ?
C19 C18 C23 119.2(6) . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 122.0(7) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 117.9(7) . . ?
C21 C22 C26 120.5(6) . . ?
C17 C22 C26 121.5(6) . . ?
C24 C23 C25 109.9(7) . . ?
C24 C23 C18 111.9(7) . . ?
C25 C23 C18 110.7(7) . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C18 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 110.7(8) . . ?
C27 C26 C22 111.1(6) . . ?
C28 C26 C22 112.4(7) . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C22 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.2(6) . . ?
C34 C29 N3 119.3(5) . . ?
C30 C29 N3 118.4(6) . . ?
C31 C30 C29 117.5(7) . . ?
C31 C30 C35 120.1(6) . . ?
C29 C30 C35 122.4(6) . . ?
C32 C31 C30 121.9(7) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.4(6) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 121.3(7) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 117.6(6) . . ?
C29 C34 C38 122.9(6) . . ?
C33 C34 C38 119.4(6) . . ?
C37 C35 C30 111.5(7) . . ?
C37 C35 C36 110.4(7) . . ?
C30 C35 C36 111.3(6) . . ?
C37 C35 H35 107.8 . . ?
C30 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C40 111.3(7) . . ?
C39 C38 C34 111.4(7) . . ?
C40 C38 C34 109.9(6) . . ?
C39 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C34 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 122.9(7) . . ?
O1 C41 C46 120.4(7) . . ?
C42 C41 C46 116.7(7) . . ?
F1 C42 C41 118.6(6) . . ?
F1 C42 C43 119.2(7) . . ?
C41 C42 C43 122.2(7) . . ?
F2 C43 C42 120.4(8) . . ?
F2 C43 C44 119.8(8) . . ?
C42 C43 C44 119.8(8) . . ?
C45 C44 F3 120.1(8) . . ?
C45 C44 C43 119.3(8) . . ?
F3 C44 C43 120.6(9) . . ?
C44 C45 F4 120.0(7) . . ?
C44 C45 C46 120.2(7) . . ?
F4 C45 C46 119.8(9) . . ?
F5 C46 C45 118.6(7) . . ?
F5 C46 C41 119.7(7) . . ?
C45 C46 C41 121.7(8) . . ?

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
C5 N1 C1 C2 -14.7(9) . . . . ?
Zn1 N1 C1 C2 -179.2(5) . . . . ?
C5 N1 C1 C6 162.4(5) . . . . ?
Zn1 N1 C1 C6 -2.2(7) . . . . ?
N1 C1 C2 C3 -2.7(10) . . . . ?
C6 C1 C2 C3 -179.4(7) . . . . ?
C1 C2 C3 C8 -111.2(8) . . . . ?
C1 C2 C3 C4 18.6(11) . . . . ?
C8 C3 C4 C5 112.8(9) . . . . ?
C2 C3 C4 C5 -19.7(12) . . . . ?
C1 N1 C5 C4 13.7(10) . . . . ?
Zn1 N1 C5 C4 178.0(6) . . . . ?
C1 N1 C5 C15 -160.4(5) . . . . ?
Zn1 N1 C5 C15 3.9(7) . . . . ?
C3 C4 C5 N1 4.7(12) . . . . ?
C3 C4 C5 C15 178.0(7) . . . . ?
C17 N2 C6 C1 176.3(5) . . . . ?
Zn1 N2 C6 C1 2.3(6) . . . . ?
C17 N2 C6 C7 -4.3(9) . . . . ?
Zn1 N2 C6 C7 -178.3(5) . . . . ?
N1 C1 C6 N2 -0.4(8) . . . . ?
C2 C1 C6 N2 176.5(6) . . . . ?
N1 C1 C6 C7 -179.8(6) . . . . ?
C2 C1 C6 C7 -2.9(9) . . . . ?
C2 C3 C8 C9 -60.8(12) . . . . ?
C4 C3 C8 C9 170.4(8) . . . . ?
C3 C8 C9 C14 -27.2(14) . . . . ?
C3 C8 C9 C10 153.2(9) . . . . ?
C14 C9 C10 C11 0.4(13) . . . . ?
C8 C9 C10 C11 -179.9(8) . . . . ?
C9 C10 C11 C12 0.6(13) . . . . ?
C10 C11 C12 C13 -2.3(14) . . . . ?
C11 C12 C13 C14 3.0(16) . . . . ?
C10 C9 C14 C13 0.2(15) . . . . ?
C8 C9 C14 C13 -179.4(10) . . . . ?
C12 C13 C14 C9 -2.0(18) . . . . ?
C29 N3 C15 C5 -179.6(5) . . . . ?
Zn1 N3 C15 C5 -4.7(7) . . . . ?
C29 N3 C15 C16 0.4(10) . . . . ?
Zn1 N3 C15 C16 175.3(6) . . . . ?
N1 C5 C15 N3 1.1(8) . . . . ?
C4 C5 C15 N3 -172.9(7) . . . . ?
N1 C5 C15 C16 -178.9(6) . . . . ?
C4 C5 C15 C16 7.1(10) . . . . ?
C6 N2 C17 C18 -82.7(7) . . . . ?
Zn1 N2 C17 C18 90.1(6) . . . . ?
C6 N2 C17 C22 100.3(7) . . . . ?
Zn1 N2 C17 C22 -86.9(7) . . . . ?
C22 C17 C18 C19 -4.2(10) . . . . ?
N2 C17 C18 C19 178.8(6) . . . . ?
C22 C17 C18 C23 175.7(6) . . . . ?
N2 C17 C18 C23 -1.3(9) . . . . ?
C17 C18 C19 C20 1.3(11) . . . . ?
C23 C18 C19 C20 -178.6(7) . . . . ?
C18 C19 C20 C21 1.7(12) . . . . ?
C19 C20 C21 C22 -1.8(13) . . . . ?
C20 C21 C22 C17 -1.1(11) . . . . ?
C20 C21 C22 C26 -177.8(7) . . . . ?
C18 C17 C22 C21 4.2(10) . . . . ?
N2 C17 C22 C21 -178.9(6) . . . . ?
C18 C17 C22 C26 -179.2(6) . . . . ?
N2 C17 C22 C26 -2.2(9) . . . . ?
C17 C18 C23 C24 117.2(8) . . . . ?
C19 C18 C23 C24 -62.9(9) . . . . ?
C17 C18 C23 C25 -119.9(7) . . . . ?
C19 C18 C23 C25 60.0(9) . . . . ?
C21 C22 C26 C27 75.1(9) . . . . ?
C17 C22 C26 C27 -101.5(8) . . . . ?
C21 C22 C26 C28 -49.6(10) . . . . ?
C17 C22 C26 C28 133.8(7) . . . . ?
C15 N3 C29 C34 83.8(8) . . . . ?
Zn1 N3 C29 C34 -90.2(7) . . . . ?
C15 N3 C29 C30 -99.0(7) . . . . ?
Zn1 N3 C29 C30 86.9(7) . . . . ?
C34 C29 C30 C31 -3.2(10) . . . . ?
N3 C29 C30 C31 179.8(6) . . . . ?
C34 C29 C30 C35 178.9(6) . . . . ?
N3 C29 C30 C35 1.9(10) . . . . ?
C29 C30 C31 C32 1.5(11) . . . . ?
C35 C30 C31 C32 179.5(7) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
C31 C32 C33 C34 0.2(12) . . . . ?
C30 C29 C34 C33 3.2(10) . . . . ?
N3 C29 C34 C33 -179.8(6) . . . . ?
C30 C29 C34 C38 -174.9(7) . . . . ?
N3 C29 C34 C38 2.1(10) . . . . ?
C32 C33 C34 C29 -1.7(11) . . . . ?
C32 C33 C34 C38 176.6(7) . . . . ?
C31 C30 C35 C37 -74.7(9) . . . . ?
C29 C30 C35 C37 103.1(8) . . . . ?
C31 C30 C35 C36 49.0(9) . . . . ?
C29 C30 C35 C36 -133.1(7) . . . . ?
C29 C34 C38 C39 -119.3(8) . . . . ?
C33 C34 C38 C39 62.6(9) . . . . ?
C29 C34 C38 C40 116.9(8) . . . . ?
C33 C34 C38 C40 -61.3(9) . . . . ?
Zn1 O1 C41 C42 -0.2(9) . . . . ?
Zn1 O1 C41 C46 179.9(5) . . . . ?
Zn1 F1 C42 C41 -0.9(7) . . . . ?
Zn1 F1 C42 C43 -178.9(6) . . . . ?
O1 C41 C42 F1 0.9(10) . . . . ?
C46 C41 C42 F1 -179.2(6) . . . . ?
O1 C41 C42 C43 178.7(7) . . . . ?
C46 C41 C42 C43 -1.4(11) . . . . ?
F1 C42 C43 F2 -1.2(11) . . . . ?
C41 C42 C43 F2 -179.0(7) . . . . ?
F1 C42 C43 C44 178.5(7) . . . . ?
C41 C42 C43 C44 0.7(12) . . . . ?
F2 C43 C44 C45 -179.8(7) . . . . ?
C42 C43 C44 C45 0.5(12) . . . . ?
F2 C43 C44 F3 -0.3(12) . . . . ?
C42 C43 C44 F3 180.0(7) . . . . ?
F3 C44 C45 F4 -0.2(12) . . . . ?
C43 C44 C45 F4 179.3(7) . . . . ?
F3 C44 C45 C46 179.7(7) . . . . ?
C43 C44 C45 C46 -0.8(12) . . . . ?
C44 C45 C46 F5 -178.9(7) . . . . ?
F4 C45 C46 F5 1.0(11) . . . . ?
C44 C45 C46 C41 0.0(12) . . . . ?
F4 C45 C46 C41 179.9(7) . . . . ?
O1 C41 C46 F5 -0.2(11) . . . . ?
C42 C41 C46 F5 179.9(7) . . . . ?
O1 C41 C46 C45 -179.1(7) . . . . ?
C42 C41 C46 C45 1.1(11) . . . . ?

_refine_diff_density_max         1.447
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_3-F9


_database_code_depnum_ccdc_archive 'CCDC 2256680'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H49 F18 N3 O2 Zn'
_chemical_formula_sum            'C48 H49 F18 N3 O2 Zn'
_chemical_formula_weight         1107.27

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

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

_cell_length_a                   10.6039(5)
_cell_length_b                   12.8166(8)
_cell_length_c                   18.7166(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.083(2)
_cell_angle_gamma                90
_cell_volume                     2487.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5530
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.06

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.603
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3406
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            34883
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.940
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             8705
_reflns_number_gt                7102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.935
_reflns_Friedel_fraction_full    0.935

_reflns_special_details          
; 

 The crystal structure of 3-F9 crystallizes in the non-centrosymmetric space
 group Pn and was refined as a 2-component inversion twin with a domain ratio
 of 0.97:0.03. In this crystal structure, an isopropyl group from an aniline,
 two carbon atoms from a nonafluoro tert-butyl alkoxide, and most of the
 fluorine atoms in both perfluoro alkoxides exhibit some disorder, necessitating
 the application of certain ADP restraints


 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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.035(19)
_chemical_absolute_configuration .
_refine_ls_number_reflns         8705
_refine_ls_number_parameters     660
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.57109(6) 0.48843(5) 0.53143(5) 0.02361(19) Uani 1 1 d . . . . .
O1 O 0.4819(5) 0.4687(5) 0.6061(3) 0.0457(15) Uani 1 1 d . . . . .
O2 O 0.7485(5) 0.5267(4) 0.5499(3) 0.0387(13) Uani 1 1 d . . . . .
N1 N 0.4804(5) 0.5716(5) 0.4359(3) 0.0254(13) Uani 1 1 d . . . . .
N2 N 0.5705(5) 0.3751(4) 0.4543(3) 0.0230(12) Uani 1 1 d . . . . .
N3 N 0.3415(6) 0.8093(5) 0.4766(3) 0.0272(14) Uani 1 1 d . . . . .
C1 C 0.5305(6) 0.5269(5) 0.3810(4) 0.0251(14) Uani 1 1 d . . . . .
C2 C 0.5455(7) 0.5825(6) 0.3204(4) 0.0283(16) Uani 1 1 d . . . . .
H2 H 0.578652 0.549373 0.282800 0.034 Uiso 1 1 calc R U . . .
C3 C 0.5114(8) 0.6889(6) 0.3145(4) 0.0384(19) Uani 1 1 d . . . . .
C4 C 0.4414(8) 0.7277(7) 0.3633(4) 0.042(2) Uani 1 1 d . . . . .
H4 H 0.400106 0.793703 0.355198 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4321(6) 0.6669(5) 0.4261(4) 0.0227(14) Uani 1 1 d . . . . .
C6 C 0.5649(6) 0.4145(5) 0.3903(4) 0.0247(15) Uani 1 1 d . . . . .
C7 C 0.5831(8) 0.3554(6) 0.3237(4) 0.0392(19) Uani 1 1 d . . . . .
H7A H 0.586871 0.280407 0.334313 0.059 Uiso 1 1 calc R U . . .
H7B H 0.663742 0.377423 0.310509 0.059 Uiso 1 1 calc R U . . .
H7C H 0.510622 0.369724 0.283013 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5252(10) 0.7478(7) 0.2460(5) 0.052(3) Uani 1 1 d . . . . .
H8A H 0.614379 0.738163 0.238925 0.063 Uiso 1 1 calc R U . . .
H8B H 0.466443 0.715765 0.203593 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4977(7) 0.8618(6) 0.2456(4) 0.0359(18) Uani 1 1 d . . . . .
C10 C 0.5785(9) 0.9308(8) 0.2893(5) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.655363 0.905797 0.320086 0.070 Uiso 1 1 calc R U . . .
C11 C 0.5494(13) 1.0373(8) 0.2891(6) 0.070(3) Uani 1 1 d . . . . .
H11 H 0.605141 1.083840 0.320324 0.084 Uiso 1 1 calc R U . . .
C12 C 0.4420(12) 1.0735(8) 0.2445(6) 0.062(3) Uani 1 1 d . . . . .
H12 H 0.422441 1.145929 0.243494 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3623(10) 1.0069(8) 0.2012(6) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.286669 1.033133 0.169936 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3880(8) 0.9020(6) 0.2013(4) 0.0395(18) Uani 1 1 d . . . . .
H14 H 0.329797 0.856650 0.170498 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3495(7) 0.7090(6) 0.4750(4) 0.0285(17) Uani 1 1 d . . . . .
C16 C 0.2783(8) 0.6324(7) 0.5125(6) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.215059 0.669583 0.534459 0.076 Uiso 1 1 calc R U . . .
H16B H 0.339517 0.595777 0.550768 0.076 Uiso 1 1 calc R U . . .
H16C H 0.233605 0.581751 0.476759 0.076 Uiso 1 1 calc R U . . .
C17 C 0.5908(6) 0.2631(5) 0.4649(4) 0.0244(14) Uani 1 1 d . . . . .
C18 C 0.4836(7) 0.2041(6) 0.4704(4) 0.0341(17) Uani 1 1 d . . . . .
C19 C 0.5027(8) 0.0979(6) 0.4825(5) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.430953 0.054899 0.485312 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6244(8) 0.0526(7) 0.4907(5) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.635498 -0.020168 0.499363 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7289(8) 0.1152(6) 0.4861(4) 0.0393(19) Uani 1 1 d . . . . .
H21 H 0.812019 0.084541 0.491915 0.047 Uiso 1 1 calc R U . . .
C22 C 0.7152(7) 0.2215(6) 0.4732(4) 0.0296(16) Uani 1 1 d . . . . .
C23 C 0.3510(7) 0.2530(7) 0.4610(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.362657 0.324497 0.482742 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2639(8) 0.1917(8) 0.5022(6) 0.058(3) Uani 1 1 d . . . . .
H24A H 0.182708 0.229528 0.499393 0.088 Uiso 1 1 calc R U . . .
H24B H 0.307609 0.183877 0.553520 0.088 Uiso 1 1 calc R U . . .
H24C H 0.245887 0.122572 0.480023 0.088 Uiso 1 1 calc R U . . .
C25 C 0.2850(9) 0.2649(9) 0.3818(6) 0.063(3) Uani 1 1 d . . . . .
H25A H 0.339206 0.306864 0.356379 0.094 Uiso 1 1 calc R U . . .
H25B H 0.201701 0.299771 0.378597 0.094 Uiso 1 1 calc R U . . .
H25C H 0.271066 0.195915 0.358959 0.094 Uiso 1 1 calc R U . . .
C26 C 0.8325(6) 0.2877(6) 0.4689(4) 0.0317(16) Uani 1 1 d . . . . .
H26 H 0.802494 0.360651 0.456387 0.038 Uiso 1 1 calc R U . . .
C27 C 0.9006(8) 0.2481(9) 0.4090(5) 0.055(3) Uani 1 1 d . . . . .
H27A H 0.946009 0.182918 0.425043 0.083 Uiso 1 1 calc R U . . .
H27B H 0.962617 0.300636 0.400027 0.083 Uiso 1 1 calc R U . . .
H27C H 0.836391 0.235744 0.363934 0.083 Uiso 1 1 calc R U . . .
C28 C 0.9266(8) 0.2897(8) 0.5437(4) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.882316 0.316938 0.580719 0.070 Uiso 1 1 calc R U . . .
H28B H 1.000156 0.334721 0.540837 0.070 Uiso 1 1 calc R U . . .
H28C H 0.957391 0.218813 0.556973 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2477(7) 0.8606(6) 0.5106(4) 0.0307(16) Uani 1 1 d . . . . .
C30 C 0.2748(8) 0.8812(7) 0.5860(4) 0.0396(19) Uani 1 1 d . . . . .
C31 C 0.1829(9) 0.9399(7) 0.6124(5) 0.050(2) Uani 1 1 d . . . . .
H31 H 0.197850 0.955454 0.663071 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0731(9) 0.9756(7) 0.5681(6) 0.048(3) Uani 1 1 d . . . . .
H32 H 0.014311 1.017249 0.587645 0.058 Uiso 1 1 calc R U . . .
C33 C 0.0477(8) 0.9512(7) 0.4952(5) 0.037(2) Uani 1 1 d . . . . .
H33 H -0.031629 0.972989 0.465286 0.045 Uiso 1 1 calc R U . . .
C34 C 0.1349(7) 0.8952(5) 0.4636(4) 0.0299(16) Uani 1 1 d . . . . .
C35 C 0.3949(9) 0.8429(8) 0.6370(5) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.429194 0.783413 0.612197 0.065 Uiso 1 1 calc R U . . .
C36 C 0.3705(12) 0.8021(10) 0.7089(6) 0.076(3) Uani 1 1 d . U . . .
H36A H 0.334660 0.858033 0.734325 0.114 Uiso 1 1 calc R U . . .
H36B H 0.451862 0.777813 0.739429 0.114 Uiso 1 1 calc R U . . .
H36C H 0.309208 0.743942 0.699552 0.114 Uiso 1 1 calc R U . . .
C37 C 0.4960(13) 0.9246(14) 0.6502(8) 0.111(5) Uani 1 1 d . U . . .
H37A H 0.528613 0.935740 0.605544 0.166 Uiso 1 1 calc R U . . .
H37B H 0.566915 0.902199 0.689666 0.166 Uiso 1 1 calc R U . . .
H37C H 0.459321 0.989767 0.664173 0.166 Uiso 1 1 calc R U . . .
C38 C 0.1086(7) 0.8753(6) 0.3821(4) 0.0355(17) Uani 1 1 d . . . . .
H38 H 0.141689 0.803795 0.374884 0.043 Uiso 1 1 calc R U . . .
C39 C -0.0327(8) 0.8775(8) 0.3440(5) 0.053(2) Uani 1 1 d . . . . .
H39A H -0.081799 0.830770 0.369470 0.080 Uiso 1 1 calc R U . . .
H39B H -0.041512 0.854442 0.293316 0.080 Uiso 1 1 calc R U . . .
H39C H -0.065900 0.948760 0.344801 0.080 Uiso 1 1 calc R U . . .
C40 C 0.1851(9) 0.9520(8) 0.3452(5) 0.049(2) Uani 1 1 d . . . . .
H40A H 0.150377 1.022478 0.347500 0.073 Uiso 1 1 calc R U . . .
H40B H 0.178098 0.931863 0.294002 0.073 Uiso 1 1 calc R U . . .
H40C H 0.275924 0.950815 0.370452 0.073 Uiso 1 1 calc R U . . .
C41 C 0.5075(8) 0.4312(7) 0.6745(4) 0.040(2) Uani 1 1 d . . . . .
C42 C 0.5936(13) 0.5027(10) 0.7286(6) 0.071(3) Uani 1 1 d . . . . .
F1 F 0.5871(9) 0.4854(7) 0.7982(4) 0.109(3) Uani 1 1 d . U . . .
F2 F 0.7173(7) 0.4928(6) 0.7241(4) 0.087(2) Uani 1 1 d . U . . .
F3 F 0.5609(8) 0.6044(6) 0.7143(5) 0.098(2) Uani 1 1 d . U . . .
C43 C 0.3730(11) 0.4163(9) 0.6973(6) 0.066(3) Uani 1 1 d . . . . .
F4 F 0.2860(6) 0.3749(6) 0.6452(4) 0.083(2) Uani 1 1 d . U . . .
F5 F 0.3282(7) 0.5108(6) 0.7119(4) 0.093(2) Uani 1 1 d . U . . .
F6 F 0.3808(7) 0.3580(6) 0.7573(4) 0.091(2) Uani 1 1 d . U . . .
C44 C 0.5743(9) 0.3229(8) 0.6784(5) 0.050(2) Uani 1 1 d . . . . .
F7 F 0.4914(6) 0.2482(5) 0.6488(4) 0.0789(18) Uani 1 1 d . U . . .
F8 F 0.6281(6) 0.2925(5) 0.7446(3) 0.0748(18) Uani 1 1 d . U . . .
F9 F 0.6650(6) 0.3246(5) 0.6391(3) 0.0679(16) Uani 1 1 d . U . . .
C45 C 0.8237(7) 0.6117(7) 0.5562(4) 0.0367(19) Uani 1 1 d . . . . .
C46 C 0.9567(11) 0.5828(10) 0.6078(6) 0.073(3) Uani 1 1 d . . . . .
F10 F 0.9480(5) 0.5224(5) 0.6590(3) 0.0687(16) Uani 1 1 d . U . . .
F11 F 1.0285(5) 0.6663(5) 0.6302(3) 0.0661(16) Uani 1 1 d . U . . .
F12 F 1.0285(6) 0.5260(5) 0.5636(5) 0.087(2) Uani 1 1 d . U . . .
C47 C 0.8528(11) 0.6404(10) 0.4827(6) 0.070(3) Uani 1 1 d . U . . .
F13 F 0.8509(6) 0.5661(5) 0.4370(3) 0.0758(18) Uani 1 1 d . U . . .
F14 F 0.9520(5) 0.7034(5) 0.4842(3) 0.0662(16) Uani 1 1 d . U . . .
F15 F 0.7399(6) 0.7036(6) 0.4480(4) 0.094(2) Uani 1 1 d . U . . .
C48 C 0.7690(11) 0.7034(11) 0.5899(8) 0.072(3) Uani 1 1 d . U . . .
F16 F 0.6426(5) 0.7094(5) 0.5699(4) 0.0700(17) Uani 1 1 d . U . . .
F17 F 0.8197(6) 0.7959(5) 0.5789(4) 0.0753(19) Uani 1 1 d . U . . .
F18 F 0.7937(8) 0.6861(6) 0.6664(4) 0.103(3) Uani 1 1 d . 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 O1 1.861(5) . ?
Zn1 O2 1.905(5) . ?
Zn1 N2 2.047(6) . ?
Zn1 N1 2.131(5) . ?
O1 C41 1.343(9) . ?
O2 C45 1.340(9) . ?
N1 C5 1.322(9) . ?
N1 C1 1.376(9) . ?
N2 C6 1.291(9) . ?
N2 C17 1.459(9) . ?
N3 C15 1.289(10) . ?
N3 C29 1.446(9) . ?
C1 C2 1.376(10) . ?
C1 C6 1.488(9) . ?
C2 C3 1.409(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(11) . ?
C3 C8 1.521(10) . ?
C4 C5 1.431(10) . ?
C4 H4 0.9500 . ?
C5 C15 1.494(10) . ?
C6 C7 1.504(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.490(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.375(13) . ?
C9 C14 1.379(11) . ?
C10 C11 1.399(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.346(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.346(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(13) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.500(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.388(10) . ?
C17 C22 1.401(9) . ?
C18 C19 1.387(11) . ?
C18 C23 1.516(11) . ?
C19 C20 1.393(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(11) . ?
C21 H21 0.9500 . ?
C22 C26 1.521(10) . ?
C23 C25 1.509(13) . ?
C23 C24 1.538(11) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.539(10) . ?
C26 C27 1.541(11) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.400(10) . ?
C29 C30 1.406(10) . ?
C30 C31 1.400(11) . ?
C30 C35 1.505(13) . ?
C31 C32 1.358(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(10) . ?
C33 H33 0.9500 . ?
C34 C38 1.514(10) . ?
C35 C37 1.481(17) . ?
C35 C36 1.516(14) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.518(11) . ?
C38 C40 1.529(12) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.520(15) . ?
C41 C44 1.552(12) . ?
C41 C43 1.583(13) . ?
C42 F1 1.338(13) . ?
C42 F2 1.338(14) . ?
C42 F3 1.360(13) . ?
C43 F4 1.307(13) . ?
C43 F6 1.337(11) . ?
C43 F5 1.349(13) . ?
C44 F8 1.311(10) . ?
C44 F9 1.329(10) . ?
C44 F7 1.338(11) . ?
C45 C48 1.505(15) . ?
C45 C47 1.518(13) . ?
C45 C46 1.577(13) . ?
C46 F10 1.251(12) . ?
C46 F11 1.329(11) . ?
C46 F12 1.435(15) . ?
C47 F13 1.276(13) . ?
C47 F14 1.322(11) . ?
C47 F15 1.479(14) . ?
C48 F16 1.316(13) . ?
C48 F17 1.336(14) . ?
C48 F18 1.419(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 122.5(3) . . ?
O1 Zn1 N2 120.4(3) . . ?
O2 Zn1 N2 99.7(2) . . ?
O1 Zn1 N1 119.1(2) . . ?
O2 Zn1 N1 106.2(2) . . ?
N2 Zn1 N1 80.2(2) . . ?
C41 O1 Zn1 137.1(5) . . ?
C45 O2 Zn1 140.5(5) . . ?
C5 N1 C1 118.7(6) . . ?
C5 N1 Zn1 132.2(5) . . ?
C1 N1 Zn1 104.0(4) . . ?
C6 N2 C17 119.2(6) . . ?
C6 N2 Zn1 111.7(5) . . ?
C17 N2 Zn1 128.6(4) . . ?
C15 N3 C29 121.2(7) . . ?
N1 C1 C2 121.9(6) . . ?
N1 C1 C6 116.1(6) . . ?
C2 C1 C6 122.0(6) . . ?
C1 C2 C3 119.6(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 117.4(7) . . ?
C4 C3 C8 122.5(7) . . ?
C2 C3 C8 118.6(7) . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.6(6) . . ?
N1 C5 C15 120.6(6) . . ?
C4 C5 C15 117.2(6) . . ?
N2 C6 C1 116.7(6) . . ?
N2 C6 C7 125.7(6) . . ?
C1 C6 C7 117.5(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C3 116.0(6) . . ?
C9 C8 H8A 108.3 . . ?
C3 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C3 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C14 117.4(8) . . ?
C10 C9 C8 122.0(8) . . ?
C14 C9 C8 120.6(8) . . ?
C9 C10 C11 121.0(9) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.7(10) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.8(10) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.4(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C9 120.6(9) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
N3 C15 C5 115.1(7) . . ?
N3 C15 C16 126.9(7) . . ?
C5 C15 C16 117.9(7) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 123.4(7) . . ?
C18 C17 N2 116.5(6) . . ?
C22 C17 N2 119.9(6) . . ?
C17 C18 C19 116.9(7) . . ?
C17 C18 C23 121.3(7) . . ?
C19 C18 C23 121.7(7) . . ?
C20 C19 C18 121.8(8) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.1(8) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 121.6(7) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 117.1(7) . . ?
C21 C22 C26 120.0(6) . . ?
C17 C22 C26 122.9(6) . . ?
C25 C23 C18 112.7(7) . . ?
C25 C23 C24 109.9(7) . . ?
C18 C23 C24 111.7(7) . . ?
C25 C23 H23 107.4 . . ?
C18 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 110.1(6) . . ?
C22 C26 C27 111.6(7) . . ?
C28 C26 C27 110.7(6) . . ?
C22 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.7(6) . . ?
C34 C29 N3 116.3(6) . . ?
C30 C29 N3 120.8(7) . . ?
C31 C30 C29 116.3(8) . . ?
C31 C30 C35 120.7(7) . . ?
C29 C30 C35 122.9(7) . . ?
C32 C31 C30 122.5(8) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 119.6(8) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 122.0(8) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 116.8(7) . . ?
C33 C34 C38 121.0(7) . . ?
C29 C34 C38 122.2(6) . . ?
C37 C35 C30 111.2(10) . . ?
C37 C35 C36 110.4(10) . . ?
C30 C35 C36 113.4(8) . . ?
C37 C35 H35 107.2 . . ?
C30 C35 H35 107.2 . . ?
C36 C35 H35 107.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 115.2(6) . . ?
C34 C38 C40 110.1(7) . . ?
C39 C38 C40 109.9(7) . . ?
C34 C38 H38 107.1 . . ?
C39 C38 H38 107.1 . . ?
C40 C38 H38 107.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C41 C42 113.1(8) . . ?
O1 C41 C44 111.4(7) . . ?
C42 C41 C44 107.7(8) . . ?
O1 C41 C43 106.6(7) . . ?
C42 C41 C43 110.0(8) . . ?
C44 C41 C43 107.9(7) . . ?
F1 C42 F2 107.2(11) . . ?
F1 C42 F3 106.7(10) . . ?
F2 C42 F3 106.9(10) . . ?
F1 C42 C41 113.7(9) . . ?
F2 C42 C41 111.2(9) . . ?
F3 C42 C41 110.8(10) . . ?
F4 C43 F6 108.1(10) . . ?
F4 C43 F5 107.0(10) . . ?
F6 C43 F5 107.1(9) . . ?
F4 C43 C41 112.5(8) . . ?
F6 C43 C41 113.1(9) . . ?
F5 C43 C41 108.8(9) . . ?
F8 C44 F9 107.8(7) . . ?
F8 C44 F7 107.3(8) . . ?
F9 C44 F7 105.7(8) . . ?
F8 C44 C41 114.5(8) . . ?
F9 C44 C41 109.6(7) . . ?
F7 C44 C41 111.5(7) . . ?
O2 C45 C48 113.5(7) . . ?
O2 C45 C47 110.3(7) . . ?
C48 C45 C47 111.1(9) . . ?
O2 C45 C46 107.6(7) . . ?
C48 C45 C46 107.5(9) . . ?
C47 C45 C46 106.6(8) . . ?
F10 C46 F11 112.7(9) . . ?
F10 C46 F12 105.1(10) . . ?
F11 C46 F12 104.6(9) . . ?
F10 C46 C45 114.5(9) . . ?
F11 C46 C45 112.6(10) . . ?
F12 C46 C45 106.3(8) . . ?
F13 C47 F14 111.8(9) . . ?
F13 C47 F15 102.5(9) . . ?
F14 C47 F15 104.0(9) . . ?
F13 C47 C45 116.7(9) . . ?
F14 C47 C45 116.1(9) . . ?
F15 C47 C45 103.4(9) . . ?
F16 C48 F17 108.8(11) . . ?
F16 C48 F18 105.0(10) . . ?
F17 C48 F18 107.4(9) . . ?
F16 C48 C45 112.7(9) . . ?
F17 C48 C45 115.2(10) . . ?
F18 C48 C45 107.1(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 O1 C41 -35.4(10) . . . . ?
N2 Zn1 O1 C41 91.8(9) . . . . ?
N1 Zn1 O1 C41 -172.5(8) . . . . ?
C5 N1 C1 C2 7.8(10) . . . . ?
Zn1 N1 C1 C2 -150.0(6) . . . . ?
C5 N1 C1 C6 -171.0(6) . . . . ?
Zn1 N1 C1 C6 31.2(6) . . . . ?
N1 C1 C2 C3 1.3(11) . . . . ?
C6 C1 C2 C3 -180.0(7) . . . . ?
C1 C2 C3 C4 -12.0(12) . . . . ?
C1 C2 C3 C8 -178.3(8) . . . . ?
C2 C3 C4 C5 13.8(13) . . . . ?
C8 C3 C4 C5 179.4(8) . . . . ?
C1 N1 C5 C4 -5.9(10) . . . . ?
Zn1 N1 C5 C4 144.4(6) . . . . ?
C1 N1 C5 C15 165.4(6) . . . . ?
Zn1 N1 C5 C15 -44.3(9) . . . . ?
C3 C4 C5 N1 -5.1(12) . . . . ?
C3 C4 C5 C15 -176.6(8) . . . . ?
C17 N2 C6 C1 173.9(5) . . . . ?
Zn1 N2 C6 C1 -13.5(7) . . . . ?
C17 N2 C6 C7 -2.6(10) . . . . ?
Zn1 N2 C6 C7 170.1(6) . . . . ?
N1 C1 C6 N2 -13.9(9) . . . . ?
C2 C1 C6 N2 167.3(7) . . . . ?
N1 C1 C6 C7 162.8(6) . . . . ?
C2 C1 C6 C7 -16.0(10) . . . . ?
C4 C3 C8 C9 19.3(14) . . . . ?
C2 C3 C8 C9 -175.3(8) . . . . ?
C3 C8 C9 C10 70.4(11) . . . . ?
C3 C8 C9 C14 -109.0(9) . . . . ?
C14 C9 C10 C11 0.7(13) . . . . ?
C8 C9 C10 C11 -178.7(8) . . . . ?
C9 C10 C11 C12 -1.4(16) . . . . ?
C10 C11 C12 C13 1.1(16) . . . . ?
C11 C12 C13 C14 -0.1(15) . . . . ?
C12 C13 C14 C9 -0.6(13) . . . . ?
C10 C9 C14 C13 0.2(11) . . . . ?
C8 C9 C14 C13 179.6(7) . . . . ?
C29 N3 C15 C5 168.6(6) . . . . ?
C29 N3 C15 C16 -6.8(12) . . . . ?
N1 C5 C15 N3 158.9(6) . . . . ?
C4 C5 C15 N3 -29.4(10) . . . . ?
N1 C5 C15 C16 -25.2(11) . . . . ?
C4 C5 C15 C16 146.4(8) . . . . ?
C6 N2 C17 C18 -103.8(8) . . . . ?
Zn1 N2 C17 C18 84.9(7) . . . . ?
C6 N2 C17 C22 79.9(8) . . . . ?
Zn1 N2 C17 C22 -91.4(7) . . . . ?
C22 C17 C18 C19 -2.1(11) . . . . ?
N2 C17 C18 C19 -178.3(7) . . . . ?
C22 C17 C18 C23 -180.0(7) . . . . ?
N2 C17 C18 C23 3.8(10) . . . . ?
C17 C18 C19 C20 1.6(12) . . . . ?
C23 C18 C19 C20 179.5(8) . . . . ?
C18 C19 C20 C21 -0.5(13) . . . . ?
C19 C20 C21 C22 -0.3(13) . . . . ?
C20 C21 C22 C17 -0.1(11) . . . . ?
C20 C21 C22 C26 179.7(7) . . . . ?
C18 C17 C22 C21 1.3(11) . . . . ?
N2 C17 C22 C21 177.4(6) . . . . ?
C18 C17 C22 C26 -178.4(7) . . . . ?
N2 C17 C22 C26 -2.3(10) . . . . ?
C17 C18 C23 C25 82.0(10) . . . . ?
C19 C18 C23 C25 -95.8(9) . . . . ?
C17 C18 C23 C24 -153.7(8) . . . . ?
C19 C18 C23 C24 28.5(11) . . . . ?
C21 C22 C26 C28 -65.5(9) . . . . ?
C17 C22 C26 C28 114.3(8) . . . . ?
C21 C22 C26 C27 57.8(9) . . . . ?
C17 C22 C26 C27 -122.4(8) . . . . ?
C15 N3 C29 C34 -99.2(8) . . . . ?
C15 N3 C29 C30 85.6(9) . . . . ?
C34 C29 C30 C31 -0.8(12) . . . . ?
N3 C29 C30 C31 174.1(7) . . . . ?
C34 C29 C30 C35 179.1(8) . . . . ?
N3 C29 C30 C35 -6.1(12) . . . . ?
C29 C30 C31 C32 0.0(14) . . . . ?
C35 C30 C31 C32 -179.8(9) . . . . ?
C30 C31 C32 C33 2.1(15) . . . . ?
C31 C32 C33 C34 -3.7(15) . . . . ?
C32 C33 C34 C29 2.9(13) . . . . ?
C32 C33 C34 C38 -176.0(8) . . . . ?
C30 C29 C34 C33 -0.7(11) . . . . ?
N3 C29 C34 C33 -175.7(7) . . . . ?
C30 C29 C34 C38 178.2(7) . . . . ?
N3 C29 C34 C38 3.1(10) . . . . ?
C31 C30 C35 C37 -83.5(12) . . . . ?
C29 C30 C35 C37 96.7(12) . . . . ?
C31 C30 C35 C36 41.6(13) . . . . ?
C29 C30 C35 C36 -138.2(9) . . . . ?
C33 C34 C38 C39 -24.5(11) . . . . ?
C29 C34 C38 C39 156.7(7) . . . . ?
C33 C34 C38 C40 100.4(9) . . . . ?
C29 C34 C38 C40 -78.4(9) . . . . ?
Zn1 O1 C41 C42 71.5(11) . . . . ?
Zn1 O1 C41 C44 -49.9(12) . . . . ?
Zn1 O1 C41 C43 -167.4(7) . . . . ?
O1 C41 C42 F1 159.8(9) . . . . ?
C44 C41 C42 F1 -76.7(11) . . . . ?
C43 C41 C42 F1 40.7(13) . . . . ?
O1 C41 C42 F2 -79.1(11) . . . . ?
C44 C41 C42 F2 44.4(11) . . . . ?
C43 C41 C42 F2 161.8(8) . . . . ?
O1 C41 C42 F3 39.7(12) . . . . ?
C44 C41 C42 F3 163.1(8) . . . . ?
C43 C41 C42 F3 -79.5(10) . . . . ?
O1 C41 C43 F4 43.0(11) . . . . ?
C42 C41 C43 F4 166.0(9) . . . . ?
C44 C41 C43 F4 -76.7(10) . . . . ?
O1 C41 C43 F6 165.8(9) . . . . ?
C42 C41 C43 F6 -71.2(12) . . . . ?
C44 C41 C43 F6 46.1(12) . . . . ?
O1 C41 C43 F5 -75.3(11) . . . . ?
C42 C41 C43 F5 47.7(11) . . . . ?
C44 C41 C43 F5 164.9(8) . . . . ?
O1 C41 C44 F8 165.2(8) . . . . ?
C42 C41 C44 F8 40.7(10) . . . . ?
C43 C41 C44 F8 -78.1(10) . . . . ?
O1 C41 C44 F9 44.0(10) . . . . ?
C42 C41 C44 F9 -80.6(9) . . . . ?
C43 C41 C44 F9 160.7(8) . . . . ?
O1 C41 C44 F7 -72.8(9) . . . . ?
C42 C41 C44 F7 162.7(8) . . . . ?
C43 C41 C44 F7 43.9(10) . . . . ?
Zn1 O2 C45 C48 34.2(12) . . . . ?
Zn1 O2 C45 C47 -91.1(10) . . . . ?
Zn1 O2 C45 C46 153.0(7) . . . . ?
O2 C45 C46 F10 -36.3(13) . . . . ?
C48 C45 C46 F10 86.2(12) . . . . ?
C47 C45 C46 F10 -154.7(10) . . . . ?
O2 C45 C46 F11 -166.8(8) . . . . ?
C48 C45 C46 F11 -44.3(12) . . . . ?
C47 C45 C46 F11 74.9(12) . . . . ?
O2 C45 C46 F12 79.2(9) . . . . ?
C48 C45 C46 F12 -158.3(8) . . . . ?
C47 C45 C46 F12 -39.1(10) . . . . ?
O2 C45 C47 F13 -27.0(13) . . . . ?
C48 C45 C47 F13 -153.6(10) . . . . ?
C46 C45 C47 F13 89.6(11) . . . . ?
O2 C45 C47 F14 -162.1(9) . . . . ?
C48 C45 C47 F14 71.2(12) . . . . ?
C46 C45 C47 F14 -45.6(13) . . . . ?
O2 C45 C47 F15 84.7(9) . . . . ?
C48 C45 C47 F15 -42.0(10) . . . . ?
C46 C45 C47 F15 -158.8(8) . . . . ?
O2 C45 C48 F16 -36.4(13) . . . . ?
C47 C45 C48 F16 88.5(12) . . . . ?
C46 C45 C48 F16 -155.2(10) . . . . ?
O2 C45 C48 F17 -162.1(9) . . . . ?
C47 C45 C48 F17 -37.2(13) . . . . ?
C46 C45 C48 F17 79.1(12) . . . . ?
O2 C45 C48 F18 78.6(10) . . . . ?
C47 C45 C48 F18 -156.5(8) . . . . ?
C46 C45 C48 F18 -40.3(10) . . . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_3-F5



_database_code_depnum_ccdc_archive 'CCDC 2256679'
loop_
_audit_author_name
_audit_author_address
'Eleuterio Alvarez'
; Spanish National Research Council (CSIC) 
Spain
;
_audit_update_record             
;
2023-06-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H49 F10 N3 O2 Zn, C H2 Cl2'
_chemical_formula_sum            'C53 H51 Cl2 F10 N3 O2 Zn'
_chemical_formula_weight         1088.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   16.6388(10)
_cell_length_b                   20.2254(13)
_cell_length_c                   15.4445(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5197.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9781
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.62

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001)
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 7.37
_diffrn_reflns_number            131565
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.1018
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4708
_reflns_number_gt                3325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;


 The 3-F5 crystals could only be acquired as twins with a minimum of 5 domains.
 One of the domains predominated at a 70% ratio, while the remaining domains
 constituted a very minor percentage. Additionally, obtaining satisfactory
 refinement data by incorporating more than one domain and refining the BASF
 parameter and HKLF5 reflection file was unsuccessful. Consequently, by treating
 the main domain with a high percentage as an untwinned crystal, we circumvented
 the twinning issue, enabling us to obtain crystallographic data of acceptable
 quality despite the poor quality of crystal. The crystal structure of 3-F5
 crystallizes in the centrosymmetric space group Pnma. The benzyl group and
 most of the fluorine atoms display some disorder, which did not require
 modelling but necessitated the application of ADP restraints to two carbon atoms
 in the benzyl group. In the asymmetric unit of the crystal, in addition to the
 structure of the zinc complex, a molecule of dichloromethane is observed as a
 crystallization solvent, wherein one of the chlorine atoms coincides with an
 inversion centre. 


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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+27.7084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4708
_refine_ls_number_parameters     361
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2109
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78734(5) 0.250000 0.30170(6) 0.0363(3) Uani 1 2 d S T P . .
O1 O 0.8578(2) 0.32247(19) 0.2736(2) 0.0430(9) Uani 1 1 d . . . . .
N1 N 0.6746(3) 0.250000 0.3541(4) 0.0303(13) Uani 1 2 d S T P . .
N2 N 0.8043(3) 0.250000 0.4565(4) 0.0303(13) Uani 1 2 d S T P . .
N3 N 0.7010(3) 0.250000 0.1847(4) 0.0322(13) Uani 1 2 d S T P . .
F1 F 0.7207(2) 0.38872(19) 0.3277(3) 0.0658(10) Uani 1 1 d . . . . .
F2 F 0.7174(3) 0.5210(2) 0.3291(4) 0.1023(17) Uani 1 1 d . . . . .
F3 F 0.8491(4) 0.5923(2) 0.2815(4) 0.129(2) Uani 1 1 d . . . . .
F4 F 0.9844(3) 0.5269(2) 0.2330(4) 0.1117(19) Uani 1 1 d . . . . .
F5 F 0.9870(2) 0.3948(2) 0.2269(3) 0.0758(12) Uani 1 1 d . . . . .
C1 C 0.6633(4) 0.250000 0.4399(5) 0.0342(16) Uani 1 2 d S T P . .
C2 C 0.5878(4) 0.250000 0.4751(6) 0.048(2) Uani 1 2 d S T P . .
H2 H 0.581202 0.250000 0.536168 0.058 Uiso 1 2 d R U P . .
C3 C 0.5219(4) 0.250000 0.4216(6) 0.050(2) Uani 1 2 d S T P . .
C4 C 0.5332(4) 0.250000 0.3333(5) 0.0406(19) Uani 1 2 d S T P . .
H4 H 0.488603 0.250000 0.294886 0.049 Uiso 1 2 d R U P . .
C5 C 0.6102(4) 0.250000 0.3017(5) 0.0315(16) Uani 1 2 d S T P . .
C6 C 0.7379(4) 0.250000 0.4949(5) 0.0321(16) Uani 1 2 d S T P . .
C7 C 0.7250(5) 0.250000 0.5921(5) 0.048(2) Uani 1 2 d S T P . .
H7A H 0.694323 0.289383 0.608681 0.072 Uiso 0.5 1 d R U P . .
H7B H 0.777134 0.250000 0.621554 0.072 Uiso 1 2 d R U P . .
H7C H 0.695067 0.210260 0.608796 0.072 Uiso 0.5 1 d R U P . .
C8 C 0.4370(5) 0.250000 0.4567(6) 0.086(4) Uani 1 2 d S T P . .
H8A H 0.408596 0.289481 0.434316 0.104 Uiso 0.5 1 d R U P . .
H8B H 0.408596 0.210519 0.434316 0.104 Uiso 0.5 1 d R U P . .
C9 C 0.4312(5) 0.250000 0.5534(6) 0.063(3) Uani 1 2 d S T P . .
C10 C 0.4273(4) 0.3090(5) 0.5975(6) 0.085(3) Uani 1 1 d . . . . .
H10 H 0.430525 0.349593 0.566817 0.102 Uiso 1 1 d R U . . .
C11 C 0.4184(5) 0.3091(5) 0.6893(6) 0.097(3) Uani 1 1 d . U . . .
H11 H 0.416082 0.348973 0.721670 0.116 Uiso 1 1 d R U . . .
C12 C 0.4135(8) 0.250000 0.7272(10) 0.098(3) Uani 1 2 d S TU P . .
H12 H 0.405317 0.250000 0.788118 0.117 Uiso 1 2 d R U P . .
C13 C 0.6268(4) 0.250000 0.2061(5) 0.0317(16) Uani 1 2 d S T P . .
C14 C 0.5564(4) 0.250000 0.1492(5) 0.0434(19) Uani 1 2 d S T P . .
H14A H 0.573628 0.242533 0.089344 0.065 Uiso 0.5 1 d R U P . .
H14B H 0.528962 0.292764 0.153330 0.065 Uiso 0.5 1 d R U P . .
H14C H 0.519513 0.214703 0.166866 0.065 Uiso 0.5 1 d R U P . .
C15 C 0.8790(4) 0.250000 0.5057(5) 0.0317(16) Uani 1 2 d S T P . .
C16 C 0.9153(3) 0.3104(3) 0.5276(4) 0.0390(13) Uani 1 1 d . . . . .
C17 C 0.9881(3) 0.3088(3) 0.5680(4) 0.0473(14) Uani 1 1 d . . . . .
H17 H 1.013925 0.349196 0.582517 0.057 Uiso 1 1 d R U . . .
C18 C 0.8732(4) 0.3761(3) 0.5105(5) 0.0582(18) Uani 1 1 d . . . . .
H18 H 0.830062 0.368684 0.466550 0.070 Uiso 1 1 calc R U . . .
C19 C 1.0250(4) 0.250000 0.5879(6) 0.048(2) Uani 1 2 d S T P . .
H19 H 1.075878 0.250000 0.615757 0.058 Uiso 1 2 d R U P . .
C20 C 0.9302(4) 0.4284(3) 0.4762(5) 0.069(2) Uani 1 1 d . . . . .
H20A H 0.968206 0.441048 0.521748 0.103 Uiso 1 1 d R U . . .
H20B H 0.899440 0.467284 0.457968 0.103 Uiso 1 1 d R U . . .
H20C H 0.959828 0.410562 0.426557 0.103 Uiso 1 1 d R U . . .
C21 C 0.8338(5) 0.4009(4) 0.5947(7) 0.100(3) Uani 1 1 d . . . . .
H21A H 0.797675 0.366734 0.617268 0.150 Uiso 1 1 d R U . . .
H21B H 0.803094 0.441184 0.582668 0.150 Uiso 1 1 d R U . . .
H21C H 0.875591 0.410451 0.637593 0.150 Uiso 1 1 d R U . . .
C22 C 0.7175(4) 0.250000 0.0933(5) 0.0335(16) Uani 1 2 d S T P . .
C23 C 0.7250(3) 0.1898(3) 0.0496(4) 0.0408(13) Uani 1 1 d . . . . .
C24 C 0.7329(3) 0.1908(3) -0.0402(4) 0.0494(15) Uani 1 1 d . . . . .
H24 H 0.736967 0.150350 -0.071128 0.059 Uiso 1 1 d R U . . .
C25 C 0.7348(4) 0.250000 -0.0846(6) 0.057(3) Uani 1 2 d S T P . .
H25 H 0.737436 0.250000 -0.146001 0.068 Uiso 1 2 d R U P . .
C26 C 0.7232(4) 0.1249(3) 0.0973(4) 0.0525(15) Uani 1 1 d . . . . .
H26 H 0.733925 0.134815 0.159711 0.063 Uiso 1 1 d R U . . .
C27 C 0.7883(4) 0.0779(3) 0.0677(5) 0.0668(19) Uani 1 1 d . . . . .
H27A H 0.775749 0.061879 0.009376 0.100 Uiso 1 1 d R U . . .
H27B H 0.791177 0.040348 0.107689 0.100 Uiso 1 1 d R U . . .
H27C H 0.840040 0.100991 0.066961 0.100 Uiso 1 1 d R U . . .
C28 C 0.6407(5) 0.0921(4) 0.0930(7) 0.099(3) Uani 1 1 d . . . . .
H28A H 0.600742 0.121220 0.119771 0.149 Uiso 1 1 d R U . . .
H28B H 0.642130 0.049869 0.124015 0.149 Uiso 1 1 d R U . . .
H28C H 0.626258 0.084331 0.032322 0.149 Uiso 1 1 d R U . . .
C29 C 0.8539(4) 0.3872(3) 0.2763(4) 0.0481(15) Uani 1 1 d . . . . .
C30 C 0.7869(4) 0.4221(3) 0.3030(4) 0.0518(15) Uani 1 1 d . . . . .
C31 C 0.7845(5) 0.4903(3) 0.3043(5) 0.069(2) Uani 1 1 d . . . . .
C32 C 0.8511(6) 0.5255(4) 0.2798(6) 0.085(3) Uani 1 1 d . . . . .
C33 C 0.9182(5) 0.4932(4) 0.2545(5) 0.076(2) Uani 1 1 d . . . . .
C34 C 0.9194(4) 0.4251(3) 0.2526(5) 0.0598(17) Uani 1 1 d . . . . .
Cl1 Cl 0.500000 0.500000 0.500000 0.187(3) Uani 1 2 d S . P . .
Cl2 Cl 0.3782(5) 0.5830(3) 0.4662(5) 0.144(3) Uani 0.5 1 d . . P . .
C35 C 0.4334(13) 0.5521(16) 0.5359(18) 0.153(11) Uani 0.5 1 d . . P . .
H35A H 0.399960 0.529617 0.579973 0.183 Uiso 0.5 1 d R U P . .
H35B H 0.462711 0.588263 0.565313 0.183 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.926(3) . ?
Zn1 O1 1.926(3) 7_565 ?
Zn1 N1 2.043(6) . ?
Zn1 N3 2.308(6) . ?
Zn1 N2 2.408(6) . ?
O1 C29 1.312(7) . ?
N1 C1 1.338(9) . ?
N1 C5 1.343(9) . ?
N2 C6 1.254(9) . ?
N2 C15 1.456(9) . ?
N3 C13 1.278(9) . ?
N3 C22 1.438(9) . ?
F1 C30 1.346(7) . ?
F2 C31 1.334(8) . ?
F3 C32 1.352(8) . ?
F4 C33 1.337(8) . ?
F5 C34 1.341(8) . ?
C1 C2 1.369(10) . ?
C1 C6 1.503(9) . ?
C2 C3 1.374(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(11) . ?
C3 C8 1.513(11) . ?
C4 C5 1.371(10) . ?
C4 H4 0.9500 . ?
C5 C13 1.502(10) . ?
C6 C7 1.517(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.497(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.375(10) 7_565 ?
C9 C10 1.375(10) . ?
C10 C11 1.425(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.334(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.464(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 7_565 ?
C14 H14B 0.9800 7_565 ?
C14 H14C 0.9800 7_565 ?
C15 C16 1.405(6) 7_565 ?
C15 C16 1.405(6) . ?
C16 C17 1.363(7) . ?
C16 C18 1.524(8) . ?
C17 C19 1.373(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.516(9) . ?
C18 C21 1.539(11) . ?
C18 H18 1.0000 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.397(7) 7_565 ?
C22 C23 1.397(7) . ?
C23 C24 1.395(8) . ?
C23 C26 1.506(8) . ?
C24 C25 1.379(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.511(9) . ?
C26 C28 1.526(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.382(8) . ?
C29 C30 1.382(9) . ?
C30 C31 1.380(9) . ?
C31 C32 1.370(11) . ?
C32 C33 1.352(12) . ?
C33 C34 1.378(10) . ?
Cl1 C35 1.63(3) . ?
Cl1 C35 1.63(3) 5_666 ?
Cl2 C35 1.55(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 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
O1 Zn1 O1 99.1(2) . 7_565 ?
O1 Zn1 N1 130.39(12) . . ?
O1 Zn1 N1 130.39(12) 7_565 . ?
O1 Zn1 N3 101.68(15) . . ?
O1 Zn1 N3 101.68(15) 7_565 . ?
N1 Zn1 N3 74.8(2) . . ?
O1 Zn1 N2 98.76(14) . . ?
O1 Zn1 N2 98.76(14) 7_565 . ?
N1 Zn1 N2 73.4(2) . . ?
N3 Zn1 N2 148.24(19) . . ?
C29 O1 Zn1 136.2(4) . . ?
C1 N1 C5 119.0(6) . . ?
C1 N1 Zn1 121.4(5) . . ?
C5 N1 Zn1 119.6(5) . . ?
C6 N2 C15 120.4(6) . . ?
C6 N2 Zn1 111.4(5) . . ?
C15 N2 Zn1 128.2(4) . . ?
C13 N3 C22 116.0(6) . . ?
C13 N3 Zn1 113.5(5) . . ?
C22 N3 Zn1 130.5(4) . . ?
N1 C1 C2 121.5(7) . . ?
N1 C1 C6 116.4(6) . . ?
C2 C1 C6 122.2(7) . . ?
C1 C2 C3 119.6(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.1(7) . . ?
C2 C3 C8 122.0(8) . . ?
C4 C3 C8 118.9(7) . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.1(7) . . ?
N1 C5 C13 116.5(6) . . ?
C4 C5 C13 121.5(6) . . ?
N2 C6 C1 117.4(7) . . ?
N2 C6 C7 126.3(6) . . ?
C1 C6 C7 116.3(6) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 109.8 . . ?
C6 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.1 . . ?
C9 C8 C3 114.7(8) . . ?
C9 C8 H8A 108.5 . . ?
C3 C8 H8A 108.7 . . ?
C9 C8 H8B 108.5 . . ?
C3 C8 H8B 108.7 . . ?
H8A C8 H8B 107.5 . . ?
C10 C9 C10 120.3(11) 7_565 . ?
C10 C9 C8 119.8(5) 7_565 . ?
C10 C9 C8 119.8(5) . . ?
C9 C10 C11 119.9(10) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 116.2(11) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 122.0 . . ?
C11 C12 C11 127.3(15) . 7_565 ?
C11 C12 H12 116.4 . . ?
C11 C12 H12 116.4 7_565 . ?
N3 C13 C14 128.2(7) . . ?
N3 C13 C5 115.6(6) . . ?
C14 C13 C5 116.3(6) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.4(4) . 7_565 ?
H14A C14 H14A 17.7 . 7_565 ?
H14B C14 H14A 93.5 . 7_565 ?
H14C C14 H14A 123.9 . 7_565 ?
C13 C14 H14B 109.50(15) . 7_565 ?
H14A C14 H14B 93.5 . 7_565 ?
H14B C14 H14B 123.9 . 7_565 ?
H14C C14 H14B 17.7 . 7_565 ?
H14A C14 H14B 109.5 7_565 7_565 ?
C13 C14 H14C 109.5(3) . 7_565 ?
H14A C14 H14C 123.9 . 7_565 ?
H14B C14 H14C 17.7 . 7_565 ?
H14C C14 H14C 93.5 . 7_565 ?
H14A C14 H14C 109.5 7_565 7_565 ?
H14B C14 H14C 109.5 7_565 7_565 ?
C16 C15 C16 120.9(7) 7_565 . ?
C16 C15 N2 119.5(3) 7_565 . ?
C16 C15 N2 119.5(3) . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 C18 120.6(5) . . ?
C15 C16 C18 121.3(5) . . ?
C16 C17 C19 121.4(6) . . ?
C16 C17 H17 119.3 . . ?
C19 C17 H17 119.3 . . ?
C20 C18 C16 112.4(5) . . ?
C20 C18 C21 109.6(6) . . ?
C16 C18 C21 109.5(6) . . ?
C20 C18 H18 108.4 . . ?
C16 C18 H18 108.4 . . ?
C21 C18 H18 108.4 . . ?
C17 C19 C17 120.0(7) 7_565 . ?
C17 C19 H19 120.0 7_565 . ?
C17 C19 H19 120.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C23 121.1(7) 7_565 . ?
C23 C22 N3 119.4(4) 7_565 . ?
C23 C22 N3 119.4(4) . . ?
C22 C23 C24 118.5(6) . . ?
C22 C23 C26 121.4(5) . . ?
C24 C23 C26 120.1(5) . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C24 120.4(8) 7_565 . ?
C24 C25 H25 119.8 7_565 . ?
C24 C25 H25 119.8 . . ?
C23 C26 C27 112.7(5) . . ?
C23 C26 C28 112.0(6) . . ?
C27 C26 C28 110.9(6) . . ?
C23 C26 H26 107.0 . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.3 . . ?
C26 C28 H28B 109.6 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C34 120.4(6) . . ?
O1 C29 C30 124.0(5) . . ?
C34 C29 C30 115.7(6) . . ?
F1 C30 C29 119.3(5) . . ?
F1 C30 C31 118.3(6) . . ?
C29 C30 C31 122.5(6) . . ?
F2 C31 C32 120.9(7) . . ?
F2 C31 C30 119.6(7) . . ?
C32 C31 C30 119.5(7) . . ?
C33 C32 F3 120.5(8) . . ?
C33 C32 C31 119.8(7) . . ?
F3 C32 C31 119.7(9) . . ?
F4 C33 C32 120.5(7) . . ?
F4 C33 C34 119.5(8) . . ?
C32 C33 C34 120.0(7) . . ?
F5 C34 C33 118.4(7) . . ?
F5 C34 C29 119.1(6) . . ?
C33 C34 C29 122.5(7) . . ?
C35 Cl1 C35 180.0(17) . 5_666 ?
Cl2 C35 Cl1 115.4(16) . . ?
Cl2 C35 H35A 109.3 . . ?
Cl1 C35 H35A 108.7 . . ?
Cl2 C35 H35B 108.2 . . ?
Cl1 C35 H35B 107.4 . . ?
H35A C35 H35B 107.5 . . ?

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
C5 N1 C1 C2 0.000(1) . . . . ?
Zn1 N1 C1 C2 180.000(1) . . . . ?
C5 N1 C1 C6 180.000(1) . . . . ?
Zn1 N1 C1 C6 0.000(1) . . . . ?
N1 C1 C2 C3 0.000(1) . . . . ?
C6 C1 C2 C3 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C3 C8 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C8 C3 C4 C5 180.000(1) . . . . ?
C1 N1 C5 C4 0.000(1) . . . . ?
Zn1 N1 C5 C4 180.000(1) . . . . ?
C1 N1 C5 C13 180.000(1) . . . . ?
Zn1 N1 C5 C13 0.000(1) . . . . ?
C3 C4 C5 N1 0.000(1) . . . . ?
C3 C4 C5 C13 180.000(1) . . . . ?
C15 N2 C6 C1 180.000(1) . . . . ?
Zn1 N2 C6 C1 0.000(1) . . . . ?
C15 N2 C6 C7 0.000(1) . . . . ?
Zn1 N2 C6 C7 180.000(1) . . . . ?
N1 C1 C6 N2 0.000(1) . . . . ?
C2 C1 C6 N2 180.000(1) . . . . ?
N1 C1 C6 C7 180.000(1) . . . . ?
C2 C1 C6 C7 0.000(1) . . . . ?
C2 C3 C8 C9 0.000(1) . . . . ?
C4 C3 C8 C9 180.000(1) . . . . ?
C3 C8 C9 C10 -91.0(7) . . . 7_565 ?
C3 C8 C9 C10 91.0(7) . . . . ?
C10 C9 C10 C11 -0.6(14) 7_565 . . . ?
C8 C9 C10 C11 177.3(7) . . . . ?
C9 C10 C11 C12 -0.6(14) . . . . ?
C10 C11 C12 C11 2(2) . . . 7_565 ?
C22 N3 C13 C14 0.000(1) . . . . ?
Zn1 N3 C13 C14 180.000(0) . . . . ?
C22 N3 C13 C5 180.000(0) . . . . ?
Zn1 N3 C13 C5 0.000(0) . . . . ?
N1 C5 C13 N3 0.000(1) . . . . ?
C4 C5 C13 N3 180.000(1) . . . . ?
N1 C5 C13 C14 180.000(0) . . . . ?
C4 C5 C13 C14 0.000(1) . . . . ?
C6 N2 C15 C16 91.2(6) . . . 7_565 ?
Zn1 N2 C15 C16 -88.8(6) . . . 7_565 ?
C6 N2 C15 C16 -91.2(6) . . . . ?
Zn1 N2 C15 C16 88.8(6) . . . . ?
C16 C15 C16 C17 2.2(11) 7_565 . . . ?
N2 C15 C16 C17 -175.2(6) . . . . ?
C16 C15 C16 C18 -175.1(5) 7_565 . . . ?
N2 C15 C16 C18 7.5(9) . . . . ?
C15 C16 C17 C19 -0.8(9) . . . . ?
C18 C16 C17 C19 176.6(7) . . . . ?
C17 C16 C18 C20 44.1(8) . . . . ?
C15 C16 C18 C20 -138.7(6) . . . . ?
C17 C16 C18 C21 -78.0(7) . . . . ?
C15 C16 C18 C21 99.3(7) . . . . ?
C16 C17 C19 C17 -0.7(12) . . . 7_565 ?
C13 N3 C22 C23 89.8(5) . . . 7_565 ?
Zn1 N3 C22 C23 -90.2(5) . . . 7_565 ?
C13 N3 C22 C23 -89.8(5) . . . . ?
Zn1 N3 C22 C23 90.2(5) . . . . ?
C23 C22 C23 C24 -5.9(10) 7_565 . . . ?
N3 C22 C23 C24 173.6(5) . . . . ?
C23 C22 C23 C26 175.3(4) 7_565 . . . ?
N3 C22 C23 C26 -5.2(9) . . . . ?
C22 C23 C24 C25 1.2(8) . . . . ?
C26 C23 C24 C25 -179.9(6) . . . . ?
C23 C24 C25 C24 3.3(11) . . . 7_565 ?
C22 C23 C26 C27 -135.1(6) . . . . ?
C24 C23 C26 C27 46.1(7) . . . . ?
C22 C23 C26 C28 98.9(7) . . . . ?
C24 C23 C26 C28 -79.9(7) . . . . ?
Zn1 O1 C29 C34 178.0(4) . . . . ?
Zn1 O1 C29 C30 -1.3(10) . . . . ?
O1 C29 C30 F1 -0.2(10) . . . . ?
C34 C29 C30 F1 -179.6(6) . . . . ?
O1 C29 C30 C31 -179.3(6) . . . . ?
C34 C29 C30 C31 1.3(10) . . . . ?
F1 C30 C31 F2 -0.4(11) . . . . ?
C29 C30 C31 F2 178.7(6) . . . . ?
F1 C30 C31 C32 179.7(7) . . . . ?
C29 C30 C31 C32 -1.2(12) . . . . ?
F2 C31 C32 C33 -179.7(8) . . . . ?
C30 C31 C32 C33 0.2(13) . . . . ?
F2 C31 C32 F3 0.6(13) . . . . ?
C30 C31 C32 F3 -179.6(7) . . . . ?
F3 C32 C33 F4 1.8(14) . . . . ?
C31 C32 C33 F4 -177.9(8) . . . . ?
F3 C32 C33 C34 -179.7(8) . . . . ?
C31 C32 C33 C34 0.5(14) . . . . ?
F4 C33 C34 F5 -1.7(11) . . . . ?
C32 C33 C34 F5 179.8(7) . . . . ?
F4 C33 C34 C29 178.1(7) . . . . ?
C32 C33 C34 C29 -0.3(13) . . . . ?
O1 C29 C34 F5 -0.1(10) . . . . ?
C30 C29 C34 F5 179.3(6) . . . . ?
O1 C29 C34 C33 -179.9(7) . . . . ?
C30 C29 C34 C33 -0.6(10) . . . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.090

