#------------------------------------------------------------------------------
#$Date: 2023-07-04 01:50:28 +0300 (Tue, 04 Jul 2023) $
#$Revision: 284761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713353
loop_
_publ_author_name
'Delgado-Collado, Juan Manuel'
'Gallardo-Villagrán, Manuel'
'Alvarez González, Eleuterio'
'Campora, Juan'
'Rodríguez Delgado, Antonio'
_publ_section_title
;
 Ligand and Metal-Centred Reactivity in
 2,6-bis(imino)-1,4-dihydropyridinate Zn(II) alkyls: the dual behaviour of
 an intriguing type of complex.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01492D
_journal_year                    2023
_chemical_formula_moiety         'C48 H49 F18 N3 O2 Zn'
_chemical_formula_sum            'C48 H49 F18 N3 O2 Zn'
_chemical_formula_weight         1107.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-28 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.083(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6039(5)
_cell_length_b                   12.8166(8)
_cell_length_c                   18.7166(11)
_cell_measurement_reflns_used    5530
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.45
_cell_volume                     2487.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.37
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
 Bruker-AXS, D8 QUEST ECO, PHOTON II area detector 
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34883
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.035(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8705
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0549
_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)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                7102
_reflns_number_total             8705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01492d2.cif
_cod_data_source_block           3-F9
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7713353
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.953
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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 . . .
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'
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_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_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) . . . . ?
