#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225661.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_7225661
loop_
_publ_author_name
'Jagadeesan, Ramesh'
'Sujatha, Subramaniam'
'Arunkumar, Chellaiah'
_publ_section_title
;
 Synthesis, Structure, Electrochemical, DNA Interaction and Antimicrobial
 Studies of Fluorinated Trans-Dicationic Pyridinium Porphyrins
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA09148B
_journal_year                    2016
_chemical_formula_sum            'C50 H32 F10 N6 O2 Zn'
_chemical_formula_weight         1004.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   fourier
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2014-08-28 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.084(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.891(4)
_cell_length_b                   13.986(4)
_cell_length_c                   14.697(3)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.6
_cell_volume                     4741.6(19)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14729
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.88
_exptl_transmission_factor_min   0.78
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4170
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0545
_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)+(0.1015P)²+1.2970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2810
_reflns_number_total             4170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra09148b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4742(2)
_cod_database_code               7225661
_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   0.840
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C1 C 0.36965(18) 0.3076(3) 0.4786(3) 0.0479(9) Uani 1 1 d . . . . .
C2 C 0.3978(2) 0.3678(3) 0.4241(3) 0.0695(13) Uani 1 1 d . . . . .
H2 H 0.4374 0.3706 0.4288 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3565(2) 0.4185(3) 0.3660(3) 0.0637(12) Uani 1 1 d . . . . .
H3 H 0.3619 0.4631 0.3221 0.076 Uiso 1 1 calc R U . . .
C4 C 0.30169(17) 0.3920(2) 0.3833(2) 0.0411(9) Uani 1 1 d . . . . .
C6 C 0.19325(17) 0.3974(2) 0.3473(2) 0.0377(8) Uani 1 1 d . . . . .
C7 C 0.13768(19) 0.4365(3) 0.3007(3) 0.0562(11) Uani 1 1 d . . . . .
H7 H 0.1306 0.4850 0.2559 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0979(2) 0.3907(3) 0.3333(3) 0.0677(12) Uani 1 1 d . . . . .
H8 H 0.0581 0.4011 0.3154 0.081 Uiso 1 1 calc R U . . .
C9 C 0.12824(18) 0.3220(2) 0.4013(2) 0.0464(9) Uani 1 1 d . . . . .
C5 C 0.24668(17) 0.4269(2) 0.3348(2) 0.0394(9) Uani 1 1 d D . . . .
C11 C 0.2456(10) 0.4969(7) 0.2560(9) 0.037(3) Uani 0.742(17) 1 d D U P A 1
C12 C 0.2692(5) 0.5906(6) 0.2814(5) 0.053(2) Uani 0.742(17) 1 d . U P A 1
H12 H 0.2836 0.6081 0.3442 0.063 Uiso 0.742(17) 1 calc R U P A 1
C13 C 0.2697(5) 0.6538(6) 0.2096(6) 0.055(2) Uani 0.742(17) 1 d . U P A 1
H13 H 0.2867 0.7135 0.2249 0.066 Uiso 0.742(17) 1 calc R U P A 1
N3 N 0.2459(7) 0.6316(12) 0.1145(10) 0.040(2) Uani 0.742(17) 1 d . U P A 1
C14 C 0.2237(5) 0.5472(7) 0.0977(6) 0.054(2) Uani 0.742(17) 1 d . U P A 1
H14 H 0.2073 0.5309 0.0351 0.065 Uiso 0.742(17) 1 calc R U P A 1
C15 C 0.2222(5) 0.4796(6) 0.1646(5) 0.051(2) Uani 0.742(17) 1 d . U P A 1
H15 H 0.2047 0.4208 0.1461 0.061 Uiso 0.742(17) 1 calc R U P A 1
C11' C 0.246(3) 0.510(2) 0.269(3) 0.040(5) Uani 0.258(17) 1 d D U P A 2
C12' C 0.2399(13) 0.5943(18) 0.2707(17) 0.051(4) Uani 0.258(17) 1 d . U P A 2
H12' H 0.2331 0.6202 0.3251 0.061 Uiso 0.258(17) 1 calc R U P A 2
C13' C 0.2420(13) 0.6560(18) 0.2010(19) 0.050(4) Uani 0.258(17) 1 d . U P A 2
H13' H 0.2325 0.7189 0.2111 0.060 Uiso 0.258(17) 1 calc R U P A 2
N3' N 0.254(2) 0.642(4) 0.130(3) 0.042(5) Uani 0.258(17) 1 d . U P A 2
C14' C 0.2506(13) 0.545(2) 0.106(2) 0.052(4) Uani 0.258(17) 1 d . U P A 2
H14' H 0.2481 0.5261 0.0443 0.062 Uiso 0.258(17) 1 calc R U P A 2
C15' C 0.2510(13) 0.4776(17) 0.1736(17) 0.050(4) Uani 0.258(17) 1 d . U P A 2
H15' H 0.2545 0.4130 0.1612 0.061 Uiso 0.258(17) 1 calc R U P A 2
C10 C 0.39759(19) 0.2402(3) 0.5455(3) 0.0539(10) Uani 1 1 d D . . . .
C16 C 0.4642 0.2408 0.5707 0.061 Uani 0.7236 1 d D U P B 3
C17 C 0.4976 0.3128 0.6236 0.074 Uani 0.7236 1 d D U P B 3
C18 C 0.5577 0.3080 0.6450 0.087 Uani 0.7236 1 d D U P B 3
C19 C 0.5845 0.2311 0.6135 0.100 Uani 0.7236 1 d D U P B 3
C20 C 0.5511 0.1591 0.5606 0.099 Uani 0.7236 1 d D U P B 3
C21 C 0.4910 0.1640 0.5392 0.084 Uani 0.7236 1 d D U P B 3
F1 F 0.47331(19) 0.3844(3) 0.6534(3) 0.0952(15) Uani 0.724(5) 1 d D U P B 3
F2 F 0.5894(2) 0.3747(4) 0.6947(4) 0.130(2) Uani 0.724(5) 1 d D U P B 3
F3 F 0.64094(19) 0.2270(4) 0.6317(5) 0.127(2) Uani 0.724(5) 1 d D U P B 3
F4 F 0.5770(3) 0.0888(4) 0.5294(6) 0.158(3) Uani 0.724(5) 1 d D U P B 3
F5 F 0.4614(2) 0.0968(3) 0.4897(5) 0.120(2) Uani 0.724(5) 1 d D U P B 3
C16' C 0.4556 0.2004 0.5246 0.080 Uani 0.2759 1 d D U P B 4
C17' C 0.5045 0.2334 0.5908 0.093 Uani 0.2759 1 d D U P B 4
C18' C 0.5594 0.2081 0.5835 0.120 Uani 0.2759 1 d D U P B 4
C19' C 0.5654 0.1499 0.5100 0.131 Uani 0.2759 1 d D U P B 4
C20' C 0.5165 0.1168 0.4438 0.120 Uani 0.2759 1 d D U P B 4
C21' C 0.4616 0.1421 0.4512 0.091 Uani 0.2759 1 d D U P B 4
F1' F 0.4967(7) 0.2962(12) 0.6512(10) 0.166(8) Uani 0.276(5) 1 d D U P B 4
F2' F 0.5950(9) 0.2636(13) 0.6422(13) 0.218(10) Uani 0.276(5) 1 d D U P B 4
F3' F 0.6188(7) 0.1281(18) 0.514(2) 0.239(10) Uani 0.276(5) 1 d D U P B 4
F4' F 0.5261(9) 0.0625(14) 0.3777(15) 0.242(10) Uani 0.276(5) 1 d D U P B 4
F5' F 0.4171(6) 0.1069(11) 0.3903(12) 0.169(8) Uani 0.276(5) 1 d D U P B 4
N1 N 0.31129(14) 0.32432(18) 0.45306(18) 0.0396(7) Uani 1 1 d . . . . .
N2 N 0.18610(13) 0.32719(17) 0.40804(17) 0.0352(7) Uani 1 1 d . . . . .
Zn1 Zn 0.2500 0.2500 0.5000 0.0378(2) Uani 1 2 d S . P . .
C22 C 0.6476(18) 0.394(2) 0.425(3) 0.573(12) Uani 1 1 d D U . . .
H22A H 0.6530 0.4149 0.4893 0.687 Uiso 1 1 calc R U . . .
H22B H 0.6635 0.4422 0.3915 0.687 Uiso 1 1 calc R U . . .
C23 C 0.6810(10) 0.296(3) 0.424(3) 0.582(12) Uani 1 1 d D U . . .
H23A H 0.7181 0.3064 0.4104 0.698 Uiso 1 1 calc R U . . .
H23B H 0.6869 0.2626 0.4834 0.698 Uiso 1 1 calc R U . . .
C24 C 0.638(2) 0.2401(17) 0.342(3) 0.592(12) Uani 1 1 d D U . . .
H24A H 0.6491 0.2477 0.2830 0.710 Uiso 1 1 calc R U . . .
H24B H 0.6379 0.1725 0.3563 0.710 Uiso 1 1 calc R U . . .
C25 C 0.5777(13) 0.285(3) 0.334(3) 0.589(12) Uani 1 1 d D U . . .
H25A H 0.5566 0.2912 0.2682 0.706 Uiso 1 1 calc R U . . .
H25B H 0.5554 0.2442 0.3648 0.706 Uiso 1 1 calc R U . . .
O1 O 0.5856(15) 0.382(2) 0.380(2) 0.588(11) Uani 1 1 d 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C10 125.1(3) . .
N1 C1 C2 109.7(3) . .
C10 C1 C2 125.2(4) . .
C3 C2 C1 107.0(4) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 107.8(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
N1 C4 C5 124.7(3) . .
N1 C4 C3 109.0(3) . .
C5 C4 C3 126.2(3) . .
N2 C6 C5 124.8(3) . .
N2 C6 C7 109.1(3) . .
C5 C6 C7 126.1(3) . .
C8 C7 C6 107.6(3) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
C7 C8 C9 107.1(4) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C10 125.0(3) . 7_556
N2 C9 C8 109.4(3) . .
C10 C9 C8 125.6(4) 7_556 .
C6 C5 C4 126.5(3) . .
C6 C5 C11 117.2(9) . .
C4 C5 C11 116.0(9) . .
C6 C5 C11' 117(3) . .
C4 C5 C11' 117(3) . .
C15 C11 C12 117.4(6) . .
C15 C11 C5 124.9(10) . .
C12 C11 C5 117.6(11) . .
C13 C12 C11 117.8(8) . .
C13 C12 H12 121.1 . .
C11 C12 H12 121.1 . .
C12 C13 N3 122.7(10) . .
C12 C13 H13 118.7 . .
N3 C13 H13 118.7 . .
C14 N3 C13 115.7(13) . .
C14 N3 Zn1 126.3(8) . 4
C13 N3 Zn1 118.1(10) . 4
N3 C14 C15 125.4(9) . .
N3 C14 H14 117.3 . .
C15 C14 H14 117.3 . .
C11 C15 C14 120.9(7) . .
C11 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C12' C11' C15' 111.0(19) . .
C12' C11' C5 137(4) . .
C15' C11' C5 112(3) . .
C11' C12' C13' 126(3) . .
C11' C12' H12' 116.9 . .
C13' C12' H12' 116.9 . .
N3' C13' C12' 130(4) . .
N3' C13' H13' 115.1 . .
C12' C13' H13' 115.1 . .
C13' N3' C14' 112(4) . .
C13' N3' Zn1 130(4) . 4
C14' N3' Zn1 115(3) . 4
C15' C14' N3' 120(3) . .
C15' C14' H14' 120.2 . .
N3' C14' H14' 120.2 . .
C14' C15' C11' 119(2) . .
C14' C15' H15' 120.7 . .
C11' C15' H15' 120.7 . .
C1 C10 C9 127.3(4) . 7_556
C1 C10 C16 116.1(3) . .
C9 C10 C16 116.3(3) 7_556 .
C1 C10 C16' 112.3(3) . .
C9 C10 C16' 114.7(3) 7_556 .
C17 C16 C21 120.0 . .
C17 C16 C10 123.12(15) . .
C21 C16 C10 116.87(15) . .
F1 C17 C18 119.40(19) . .
F1 C17 C16 120.60(19) . .
C18 C17 C16 120.0 . .
F2 C18 C17 120.6(3) . .
F2 C18 C19 119.4(3) . .
C17 C18 C19 120.0 . .
F3 C19 C20 119.6(3) . .
F3 C19 C18 120.4(3) . .
C20 C19 C18 120.0 . .
F4 C20 C19 119.1(3) . .
F4 C20 C21 120.9(3) . .
C19 C20 C21 120.0 . .
F5 C21 C20 118.5(2) . .
F5 C21 C16 121.5(2) . .
C20 C21 C16 120.0 . .
C17' C16' C21' 120.0 . .
C17' C16' C10 111.30(16) . .
C21' C16' C10 128.68(16) . .
F1' C17' C18' 122.1(7) . .
F1' C17' C16' 117.4(7) . .
C18' C17' C16' 120.0 . .
F2' C18' C17' 105.4(12) . .
F2' C18' C19' 133.1(13) . .
C17' C18' C19' 120.0 . .
F3' C19' C18' 113.6(15) . .
F3' C19' C20' 126.3(15) . .
C18' C19' C20' 120.0 . .
F4' C20' C21' 124.0(10) . .
F4' C20' C19' 116.0(10) . .
C21' C20' C19' 120.0 . .
F5' C21' C20' 118.2(6) . .
F5' C21' C16' 121.8(6) . .
C20' C21' C16' 120.0 . .
C1 N1 C4 106.5(3) . .
C1 N1 Zn1 125.9(2) . .
C4 N1 Zn1 127.2(3) . .
C9 N2 C6 106.7(3) . .
C9 N2 Zn1 125.7(2) . .
C6 N2 Zn1 127.4(3) . .
N1 Zn1 N1 180.0 . 7_556
N1 Zn1 N2 89.18(11) . .
N1 Zn1 N2 90.82(11) 7_556 .
N1 Zn1 N2 90.82(11) . 7_556
N1 Zn1 N2 89.18(11) 7_556 7_556
N2 Zn1 N2 180.00(11) . 7_556
N1 Zn1 N3 92.8(5) . 6_566
N1 Zn1 N3 87.2(5) 7_556 6_566
N2 Zn1 N3 86.5(3) . 6_566
N2 Zn1 N3 93.5(3) 7_556 6_566
N1 Zn1 N3 87.2(5) . 4_545
N1 Zn1 N3 92.8(5) 7_556 4_545
N2 Zn1 N3 93.5(3) . 4_545
N2 Zn1 N3 86.5(3) 7_556 4_545
N3 Zn1 N3 180.0 6_566 4_545
N1 Zn1 N3' 86.2(13) . 4_545
N1 Zn1 N3' 93.8(13) 7_556 4_545
N2 Zn1 N3' 86.5(10) . 4_545
N2 Zn1 N3' 93.5(10) 7_556 4_545
N1 Zn1 N3' 93.8(13) . 6_566
N1 Zn1 N3' 86.2(13) 7_556 6_566
N2 Zn1 N3' 93.5(10) . 6_566
N2 Zn1 N3' 86.5(10) 7_556 6_566
N3' Zn1 N3' 180.0 4_545 6_566
O1 C22 C23 110.9(12) . .
O1 C22 H22A 109.5 . .
C23 C22 H22A 109.5 . .
O1 C22 H22B 109.5 . .
C23 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C24 C23 C22 101.9(11) . .
C24 C23 H23A 111.4 . .
C22 C23 H23A 111.4 . .
C24 C23 H23B 111.4 . .
C22 C23 H23B 111.4 . .
H23A C23 H23B 109.2 . .
C25 C24 C23 105.1(12) . .
C25 C24 H24A 110.7 . .
C23 C24 H24A 110.7 . .
C25 C24 H24B 110.7 . .
C23 C24 H24B 110.7 . .
H24A C24 H24B 108.8 . .
O1 C25 C24 109.0(11) . .
O1 C25 H25A 109.9 . .
C24 C25 H25A 109.9 . .
O1 C25 H25B 109.9 . .
C24 C25 H25B 109.9 . .
H25A C25 H25B 108.3 . .
C22 O1 C25 107.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.367(5) .
C1 C10 1.399(5) .
C1 C2 1.444(5) .
C2 C3 1.330(6) .
C2 H2 0.9300 .
C3 C4 1.445(6) .
C3 H3 0.9300 .
C4 N1 1.371(4) .
C4 C5 1.409(5) .
C6 N2 1.368(4) .
C6 C5 1.398(5) .
C6 C7 1.434(5) .
C7 C8 1.333(6) .
C7 H7 0.9300 .
C8 C9 1.439(5) .
C8 H8 0.9300 .
C9 N2 1.362(5) .
C9 C10 1.414(5) 7_556
C5 C11 1.512(6) .
C5 C11' 1.513(10) .
C11 C15 1.336(16) .
C11 C12 1.438(17) .
C12 C13 1.379(10) .
C12 H12 0.9300 .
C13 N3 1.400(17) .
C13 H13 0.9300 .
N3 C14 1.292(17) .
N3 Zn1 2.381(17) 4
C14 C15 1.371(11) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C11' C12' 1.18(4) .
C11' C15' 1.51(5) .
C12' C13' 1.35(3) .
C12' H12' 0.9300 .
C13' N3' 1.17(6) .
C13' H13' 0.9300 .
N3' C14' 1.41(5) .
N3' Zn1 2.42(5) 4
C14' C15' 1.37(3) .
C14' H14' 0.9300 .
C15' H15' 0.9300 .
C10 C9 1.414(5) 7_556
C10 C16 1.537(4) .
C10 C16' 1.595(4) .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 F1 1.289(4) .
C17 C18 1.3900 .
C18 F2 1.300(4) .
C18 C19 1.3900 .
C19 F3 1.307(4) .
C19 C20 1.3900 .
C20 F4 1.308(5) .
C20 C21 1.3900 .
C21 F5 1.282(4) .
C16' C17' 1.3900 .
C16' C21' 1.3900 .
C17' F1' 1.296(11) .
C17' C18' 1.3900 .
C18' F2' 1.300(12) .
C18' C19' 1.3900 .
C19' F3' 1.297(11) .
C19' C20' 1.3900 .
C20' F4' 1.301(11) .
C20' C21' 1.3900 .
C21' F5' 1.296(11) .
N1 Zn1 2.056(3) .
N2 Zn1 2.061(3) .
Zn1 N1 2.056(3) 7_556
Zn1 N2 2.061(3) 7_556
Zn1 N3 2.381(17) 6_566
Zn1 N3 2.381(17) 4_545
Zn1 N3' 2.42(5) 4_545
Zn1 N3' 2.42(5) 6_566
C22 O1 1.463(17) .
C22 C23 1.582(17) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.576(17) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.551(17) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O1 1.511(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 F2 0.93 2.59 3.381(6) 143.1 5_666
C8 H8 F4' 0.93 2.62 3.119(14) 114.0 3_455
C14 H14 N2 0.93 2.68 3.219(9) 117.6 6_565
C23 H23B F3' 0.97 2.60 3.24(4) 123.7 .
C24 H24B F3' 0.97 2.56 3.12(4) 116.8 .
C3 H3 F2 0.93 2.59 3.381(6) 143.1 5_666
C8 H8 F4' 0.93 2.62 3.119(14) 114.0 3_455
C14 H14 N2 0.93 2.68 3.219(9) 117.6 6_565
C23 H23B F3' 0.97 2.60 3.24(4) 123.7 .
C24 H24B F3' 0.97 2.56 3.12(4) 116.8 .
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_4
N1 C1 C2 C3 -0.9(5) . .
C10 C1 C2 C3 177.3(4) . .
C1 C2 C3 C4 0.5(5) . .
C2 C3 C4 N1 0.0(5) . .
C2 C3 C4 C5 -178.0(4) . .
N2 C6 C7 C8 0.2(4) . .
C5 C6 C7 C8 -178.6(4) . .
C6 C7 C8 C9 0.2(5) . .
C7 C8 C9 N2 -0.5(5) . .
C7 C8 C9 C10 178.5(4) . 7_556
N2 C6 C5 C4 -1.7(5) . .
C7 C6 C5 C4 176.9(3) . .
N2 C6 C5 C11 172.6(6) . .
C7 C6 C5 C11 -8.8(8) . .
N2 C6 C5 C11' -176(2) . .
C7 C6 C5 C11' 3(2) . .
N1 C4 C5 C6 -1.8(5) . .
C3 C4 C5 C6 175.9(4) . .
N1 C4 C5 C11 -176.2(6) . .
C3 C4 C5 C11 1.5(8) . .
N1 C4 C5 C11' 172(2) . .
C3 C4 C5 C11' -10(2) . .
C6 C5 C11 C15 -62(2) . .
C4 C5 C11 C15 112.8(18) . .
C6 C5 C11 C12 114.9(14) . .
C4 C5 C11 C12 -70.2(15) . .
C15 C11 C12 C13 -4(2) . .
C5 C11 C12 C13 178.3(11) . .
C11 C12 C13 N3 3.2(17) . .
C12 C13 N3 C14 -1(2) . .
C12 C13 N3 Zn1 179.5(7) . 4
C13 N3 C14 C15 0(2) . .
Zn1 N3 C14 C15 179.3(8) 4 .
C12 C11 C15 C14 4(2) . .
C5 C11 C15 C14 -179.5(12) . .
N3 C14 C15 C11 -1.1(19) . .
C6 C5 C11' C12' 75(9) . .
C4 C5 C11' C12' -100(9) . .
C6 C5 C11' C15' -102(4) . .
C4 C5 C11' C15' 84(4) . .
C15' C11' C12' C13' -5(8) . .
C5 C11' C12' C13' 178(5) . .
C11' C12' C13' N3' -6(7) . .
C12' C13' N3' C14' 18(6) . .
C12' C13' N3' Zn1 174(2) . 4
C13' N3' C14' C15' -18(5) . .
Zn1 N3' C14' C15' -178(2) 4 .
N3' C14' C15' C11' 9(5) . .
C12' C11' C15' C14' 2(7) . .
C5 C11' C15' C14' 180(3) . .
N1 C1 C10 C9 -0.2(7) . 7_556
C2 C1 C10 C9 -178.2(4) . 7_556
N1 C1 C10 C16 -173.8(3) . .
C2 C1 C10 C16 8.2(6) . .
N1 C1 C10 C16' 151.3(3) . .
C2 C1 C10 C16' -26.7(5) . .
C1 C10 C16 C17 71.7(4) . .
C9 C10 C16 C17 -102.6(3) 7_556 .
C1 C10 C16 C21 -109.3(3) . .
C9 C10 C16 C21 76.4(4) 7_556 .
C21 C16 C17 F1 -179.9(3) . .
C10 C16 C17 F1 -0.8(3) . .
C21 C16 C17 C18 0.0 . .
C10 C16 C17 C18 179.01(17) . .
F1 C17 C18 F2 0.1(4) . .
C16 C17 C18 F2 -179.7(3) . .
F1 C17 C18 C19 179.9(3) . .
C16 C17 C18 C19 0.0 . .
F2 C18 C19 F3 -1.7(4) . .
C17 C18 C19 F3 178.6(3) . .
F2 C18 C19 C20 179.7(3) . .
C17 C18 C19 C20 0.0 . .
F3 C19 C20 F4 -0.5(5) . .
C18 C19 C20 F4 178.1(4) . .
F3 C19 C20 C21 -178.6(3) . .
C18 C19 C20 C21 0.0 . .
F4 C20 C21 F5 1.3(5) . .
C19 C20 C21 F5 179.4(3) . .
F4 C20 C21 C16 -178.1(4) . .
C19 C20 C21 C16 0.0 . .
C17 C16 C21 F5 -179.4(3) . .
C10 C16 C21 F5 1.5(4) . .
C17 C16 C21 C20 0.0 . .
C10 C16 C21 C20 -179.07(16) . .
C1 C10 C16' C17' 109.7(3) . .
C9 C10 C16' C17' -95.1(3) 7_556 .
C1 C10 C16' C21' -68.8(3) . .
C9 C10 C16' C21' 86.4(3) 7_556 .
C21' C16' C17' F1' 172.2(9) . .
C10 C16' C17' F1' -6.4(9) . .
C21' C16' C17' C18' 0.0 . .
C10 C16' C17' C18' -178.64(14) . .
F1' C17' C18' F2' -4.0(13) . .
C16' C17' C18' F2' 167.8(9) . .
F1' C17' C18' C19' -171.8(10) . .
C16' C17' C18' C19' 0.0 . .
F2' C18' C19' F3' 19.4(15) . .
C17' C18' C19' F3' -176.8(11) . .
F2' C18' C19' C20' -163.8(11) . .
C17' C18' C19' C20' 0.0 . .
F3' C19' C20' F4' -3.4(17) . .
C18' C19' C20' F4' -179.8(12) . .
F3' C19' C20' C21' 176.3(13) . .
C18' C19' C20' C21' 0.0 . .
F4' C20' C21' F5' 2.4(16) . .
C19' C20' C21' F5' -177.4(10) . .
F4' C20' C21' C16' 179.7(13) . .
C19' C20' C21' C16' 0.0 . .
C17' C16' C21' F5' 177.3(10) . .
C10 C16' C21' F5' -4.3(10) . .
C17' C16' C21' C20' 0.0 . .
C10 C16' C21' C20' 178.38(16) . .
C10 C1 N1 C4 -177.4(4) . .
C2 C1 N1 C4 0.9(4) . .
C10 C1 N1 Zn1 -3.9(5) . .
C2 C1 N1 Zn1 174.3(3) . .
C5 C4 N1 C1 177.5(3) . .
C3 C4 N1 C1 -0.6(4) . .
C5 C4 N1 Zn1 4.2(5) . .
C3 C4 N1 Zn1 -173.9(3) . .
C10 C9 N2 C6 -178.3(4) 7_556 .
C8 C9 N2 C6 0.6(4) . .
C10 C9 N2 Zn1 -2.4(5) 7_556 .
C8 C9 N2 Zn1 176.5(3) . .
C5 C6 N2 C9 178.3(3) . .
C7 C6 N2 C9 -0.5(4) . .
C5 C6 N2 Zn1 2.5(4) . .
C7 C6 N2 Zn1 -176.3(2) . .
O1 C22 C23 C24 21(5) . .
C22 C23 C24 C25 -24(4) . .
C23 C24 C25 O1 20(5) . .
C23 C22 O1 C25 -10(5) . .
C24 C25 O1 C22 -6(5) . .
