#------------------------------------------------------------------------------
#$Date: 2022-10-26 02:02:59 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278785 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711554.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_7711554
loop_
_publ_author_name
'Kakoulidou, Chrisoula'
'Chasapis, Christos T.'
'Hatzidimitriou, Antonios G.'
'Fylaktakidou, Konstantina C.'
'Psomas, George'
_publ_section_title
;
 Transition metal(ii) complexes of halogenated derivatives of
 (E)-4-(2-(pyridin-2-ylmethylene)hydrazinyl)quinazoline: structure,
 antioxidant activity, DNA-binding DNA photocleavage, interaction with
 albumin and in silico studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02622H
_journal_year                    2022
_chemical_formula_moiety         'C57 H44 F16 N22 O7 P2 Zn2'
_chemical_formula_sum            'C57 H44 F16 N22 O7 P2 Zn2'
_chemical_formula_weight         1645.80
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-07-16 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.9964(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3840(5)
_cell_length_b                   27.3190(15)
_cell_length_c                   12.0585(7)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3346.1(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34148
_diffrn_reflns_theta_full        25.233
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         1.491
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.0005558
_refine_ls_shift/su_mean         0.0000570
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.90 2.42 0.648 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0884
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0850
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                4859
_reflns_number_total             6355
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.43
_oxford_diffrn_Wilson_scale      317.89
_oxford_refine_ls_r_factor_ref   0.0419
_oxford_refine_ls_scale          0.079824(14)
_oxford_reflns_number_all        6335
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d2dt02622h2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7711554
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Zn1 Zn 0.99657(3) 0.610128(12) 0.38352(3) 0.0415 1.0000 Uani . . . . . .
N1 N 0.9389(2) 0.55300(9) 0.2620(2) 0.0449 1.0000 Uani . . . . . .
N2 N 0.8338(3) 0.51723(11) 0.0910(3) 0.0651 1.0000 Uani . . . . . .
N3 N 1.0939(2) 0.50627(8) 0.3893(2) 0.0436 1.0000 Uani . . . . . .
N4 N 1.0969(2) 0.54832(8) 0.4536(2) 0.0400 1.0000 Uani . . . . . .
N5 N 1.1090(2) 0.63318(9) 0.5578(2) 0.0414 1.0000 Uani . . . . . .
N6 N 0.8116(2) 0.62451(8) 0.4280(2) 0.0388 1.0000 Uani . . . . . .
N7 N 0.6314(3) 0.60800(10) 0.5091(3) 0.0597 1.0000 Uani . . . . . .
N8 N 0.8413(2) 0.70479(8) 0.3648(2) 0.0394 1.0000 Uani . . . . . .
N9 N 0.9499(2) 0.68276(8) 0.33760(19) 0.0383 1.0000 Uani . . . . . .
N10 N 1.1596(2) 0.63640(10) 0.3009(2) 0.0462 1.0000 Uani . . . . . .
N11 N 0.4979(4) 0.48408(18) 0.3653(4) 0.0888 1.0000 Uani . . . . . .
O1 O 0.5582(4) 0.52140(14) 0.3351(4) 0.1191 1.0000 Uani . . . . . .
O2 O 0.3894(5) 0.4756(2) 0.3218(4) 0.1534 1.0000 Uani . . . . . .
O3 O 0.5541(4) 0.45836(16) 0.4421(4) 0.1313 1.0000 Uani . . . . . .
O4 O 0.3431(6) 0.4944(2) 0.1039(6) 0.0960(19) 0.5000 Uiso D . . . . .
C1 C 0.8553(3) 0.55323(13) 0.1665(3) 0.0595 1.0000 Uani . . . . . .
C2 C 0.9100(3) 0.47540(12) 0.1100(3) 0.0539 1.0000 Uani . . . . . .
C3 C 0.8925(4) 0.43768(17) 0.0279(4) 0.0776 1.0000 Uani . . . . . .
C4 C 0.9711(5) 0.39730(16) 0.0497(4) 0.0890 1.0000 Uani . . . . . .
C5 C 1.0639(5) 0.39272(16) 0.1453(4) 0.0874 1.0000 Uani . . . . . .
C6 C 1.0806(4) 0.42937(13) 0.2264(4) 0.0700 1.0000 Uani . . . . . .
C7 C 1.0015(3) 0.47125(11) 0.2089(3) 0.0473 1.0000 Uani . . . . . .
C8 C 1.0145(3) 0.51091(10) 0.2916(3) 0.0402 1.0000 Uani . . . . . .
C9 C 1.1711(3) 0.54833(11) 0.5538(3) 0.0451 1.0000 Uani . . . . . .
C10 C 1.1777(3) 0.59562(11) 0.6137(2) 0.0416 1.0000 Uani . . . . . .
C11 C 1.2538(3) 0.60299(14) 0.7199(3) 0.0571 1.0000 Uani . . . . . .
C12 C 1.2657(4) 0.64878(17) 0.7688(3) 0.0692 1.0000 Uani . . . . . .
C13 C 1.1979(4) 0.68668(15) 0.7099(3) 0.0670 1.0000 Uani . . . . . .
C14 C 1.1189(3) 0.67703(12) 0.6053(3) 0.0531 1.0000 Uani . . . . . .
C15 C 0.7388(3) 0.59510(11) 0.4749(3) 0.0494 1.0000 Uani . . . . . .
C16 C 0.5857(3) 0.65537(11) 0.4976(3) 0.0471 1.0000 Uani . . . . . .
C17 C 0.4712(3) 0.66908(14) 0.5340(3) 0.0648 1.0000 Uani . . . . . .
C18 C 0.4289(4) 0.71668(15) 0.5209(4) 0.0693 1.0000 Uani . . . . . .
C19 C 0.4989(4) 0.75073(13) 0.4740(3) 0.0643 1.0000 Uani . . . . . .
C20 C 0.6117(3) 0.73745(12) 0.4385(3) 0.0547 1.0000 Uani . . . . . .
C21 C 0.6564(3) 0.68935(10) 0.4486(2) 0.0396 1.0000 Uani . . . . . .
C22 C 0.7743(3) 0.67301(9) 0.4119(2) 0.0347 1.0000 Uani . . . . . .
C23 C 1.0308(3) 0.70907(11) 0.2972(2) 0.0442 1.0000 Uani . . . . . .
C24 C 1.1463(3) 0.68447(12) 0.2742(2) 0.0468 1.0000 Uani . . . . . .
C25 C 1.2427(4) 0.70791(15) 0.2305(3) 0.0627 1.0000 Uani . . . . . .
C26 C 1.3507(4) 0.68298(19) 0.2107(4) 0.0785 1.0000 Uani . . . . . .
C27 C 1.3615(4) 0.63400(19) 0.2370(4) 0.0779 1.0000 Uani . . . . . .
C28 C 1.2642(3) 0.61216(15) 0.2821(3) 0.0639 1.0000 Uani . . . . . .
C29 C 0.4565(10) 0.5125(5) 0.0700(12) 0.134(4) 0.5000 Uiso D . . . . .
H11 H 0.8045 0.5807 0.1504 0.0708 1.0000 Uiso R . . . . .
H21 H 0.7808 0.5217 0.0283 0.0782 1.0000 Uiso R . . . . .
H31 H 0.8298 0.4406 -0.0373 0.0933 1.0000 Uiso R . . . . .
H41 H 0.9594 0.3728 -0.0037 0.1071 1.0000 Uiso R . . . . .
H51 H 1.1154 0.3650 0.1570 0.1046 1.0000 Uiso R . . . . .
H61 H 1.1444 0.4264 0.2921 0.0839 1.0000 Uiso R . . . . .
H71 H 0.5866 0.5864 0.5326 0.0721 1.0000 Uiso R . . . . .
H91 H 1.2295 0.5200 0.5876 0.0512 1.0000 Uiso R . . . . .
H121 H 1.3198 0.6534 0.8393 0.0822 1.0000 Uiso R . . . . .
H131 H 1.2062 0.7179 0.7398 0.0800 1.0000 Uiso R . . . . .
H141 H 1.0700 0.7016 0.5660 0.0638 1.0000 Uiso R . . . . .
H151 H 0.7648 0.5628 0.4873 0.0589 1.0000 Uiso R . . . . .
H171 H 0.4242 0.6459 0.5653 0.0780 1.0000 Uiso R . . . . .
H181 H 0.3544 0.7262 0.5438 0.0828 1.0000 Uiso R . . . . .
H191 H 0.4703 0.7827 0.4676 0.0766 1.0000 Uiso R . . . . .
H201 H 0.6580 0.7607 0.4076 0.0650 1.0000 Uiso R . . . . .
H231 H 1.0172 0.7417 0.2840 0.0531 1.0000 Uiso R . . . . .
H261 H 1.4141 0.6983 0.1808 0.0941 1.0000 Uiso R . . . . .
H271 H 1.4318 0.6158 0.2233 0.0928 1.0000 Uiso R . . . . .
H281 H 1.2716 0.5787 0.2996 0.0753 1.0000 Uiso R . . . . .
H291 H 0.5102 0.4853 0.0614 0.2020 0.5000 Uiso R . . . . .
H292 H 0.5000 0.5342 0.1285 0.2020 0.5000 Uiso R . . . . .
H293 H 0.4295 0.5294 0.0005 0.2023 0.5000 Uiso R . . . . .
H294 H 0.3577 0.4884 0.1729 0.1151 0.5000 Uiso R . . . . .
F1 F 1.3184(2) 0.56462(10) 0.77547(18) 0.0842 1.0000 Uani . . . . . .
F2 F 1.2306(2) 0.75642(9) 0.2096(2) 0.0857 1.0000 Uani . . . . . .
F3 F 0.3629(7) 0.3024(3) -0.1321(7) 0.123(2) 0.5000 Uiso . . . . 1 .
F4 F 0.4027(6) 0.3435(2) 0.1174(5) 0.1126(19) 0.5000 Uiso . . . . 1 .
F5 F 0.5049(5) 0.3049(2) 0.0086(5) 0.0916(15) 0.5000 Uiso . . . . 1 .
F6 F 0.2215(6) 0.3472(3) -0.0246(6) 0.1043(19) 0.5000 Uiso . . . . 1 .
F7 F 0.4139(7) 0.3763(3) -0.0604(6) 0.125(2) 0.5000 Uiso . . . . 1 .
F8 F 0.3248(6) 0.2781(2) 0.0333(6) 0.1052(18) 0.5000 Uiso . . . . 1 .
F9 F 0.3453(5) 0.3848(2) 0.0281(5) 0.0939(15) 0.5000 Uiso . . . . 2 .
F10 F 0.3567(8) 0.2819(3) -0.0836(7) 0.130(3) 0.5000 Uiso . . . . 2 .
F11 F 0.3383(7) 0.3068(3) 0.0862(7) 0.126(2) 0.5000 Uiso . . . . 2 .
F12 F 0.3623(4) 0.35788(16) -0.1442(4) 0.0656(10) 0.5000 Uiso . . . . 2 .
F13 F 0.5183(6) 0.3388(2) 0.0015(5) 0.1004(17) 0.5000 Uiso . . . . 2 .
F14 F 0.2038(5) 0.3309(2) -0.0744(5) 0.0853(15) 0.5000 Uiso . . . . 2 .
P1 P 0.36497(11) 0.33150(4) -0.01867(11) 0.0729 1.0000 Uani . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N4 . 74.35(9) yes
N1 . Zn1 . N5 . 148.55(9) yes
N4 . Zn1 . N5 . 74.33(9) yes
N1 . Zn1 . N6 . 99.64(9) yes
N4 . Zn1 . N6 . 116.75(9) yes
N5 . Zn1 . N6 . 91.88(9) yes
N1 . Zn1 . N9 . 119.65(9) yes
N4 . Zn1 . N9 . 162.19(9) yes
N5 . Zn1 . N9 . 91.62(9) yes
N6 . Zn1 . N9 . 73.77(9) yes
N1 . Zn1 . N10 . 93.38(9) yes
N4 . Zn1 . N10 . 94.58(10) yes
N5 . Zn1 . N10 . 91.83(9) yes
N6 . Zn1 . N10 . 148.25(9) yes
N9 . Zn1 . N10 . 74.62(9) yes
Zn1 . N1 . C1 . 130.4(2) yes
Zn1 . N1 . C8 . 111.30(19) yes
C1 . N1 . C8 . 118.0(3) yes
C1 . N2 . C2 . 119.4(3) yes
C1 . N2 . H21 . 119.4 no
C2 . N2 . H21 . 120.8 no
N4 . N3 . C8 . 111.4(2) yes
N3 . N4 . Zn1 . 119.84(18) yes
N3 . N4 . C9 . 117.7(2) yes
Zn1 . N4 . C9 . 122.3(2) yes
Zn1 . N5 . C10 . 111.63(19) yes
Zn1 . N5 . C14 . 129.1(2) yes
C10 . N5 . C14 . 119.2(3) yes
Zn1 . N6 . C15 . 128.7(2) yes
Zn1 . N6 . C22 . 112.44(17) yes
C15 . N6 . C22 . 118.6(2) yes
C15 . N7 . C16 . 121.2(3) yes
C15 . N7 . H71 . 119.0 no
C16 . N7 . H71 . 119.6 no
N9 . N8 . C22 . 110.4(2) yes
N8 . N9 . Zn1 . 120.55(16) yes
N8 . N9 . C23 . 118.8(2) yes
Zn1 . N9 . C23 . 120.0(2) yes
Zn1 . N10 . C24 . 111.45(19) yes
Zn1 . N10 . C28 . 129.2(2) yes
C24 . N10 . C28 . 119.3(3) yes
O1 . N11 . O2 . 120.8(5) yes
O1 . N11 . O3 . 119.3(4) yes
O2 . N11 . O3 . 119.8(5) yes
C29 . O4 . H294 . 111.7 no
N2 . C1 . N1 . 126.5(3) yes
N2 . C1 . H11 . 117.1 no
N1 . C1 . H11 . 116.4 no
N2 . C2 . C3 . 120.1(4) yes
N2 . C2 . C7 . 118.9(3) yes
C3 . C2 . C7 . 121.0(4) yes
C2 . C3 . C4 . 118.0(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 121.8 no
C3 . C4 . C5 . 122.2(4) yes
C3 . C4 . H41 . 117.9 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 120.0(4) yes
C4 . C5 . H51 . 119.9 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 120.1(4) yes
C5 . C6 . H61 . 120.2 no
C7 . C6 . H61 . 119.6 no
C6 . C7 . C2 . 118.6(3) yes
C6 . C7 . C8 . 122.5(3) yes
C2 . C7 . C8 . 118.9(3) yes
C7 . C8 . N1 . 118.0(3) yes
C7 . C8 . N3 . 119.9(3) yes
N1 . C8 . N3 . 122.0(3) yes
N4 . C9 . C10 . 114.6(3) yes
N4 . C9 . H91 . 124.5 no
C10 . C9 . H91 . 120.6 no
C9 . C10 . N5 . 117.2(3) yes
C9 . C10 . C11 . 123.0(3) yes
N5 . C10 . C11 . 119.8(3) yes
C10 . C11 . C12 . 121.0(3) yes
C10 . C11 . F1 . 118.7(3) yes
C12 . C11 . F1 . 120.2(3) yes
C11 . C12 . C13 . 118.4(3) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 121.6 no
C12 . C13 . C14 . 118.3(3) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 121.6 no
C13 . C14 . N5 . 123.1(3) yes
C13 . C14 . H141 . 119.7 no
N5 . C14 . H141 . 117.2 no
N7 . C15 . N6 . 125.0(3) yes
N7 . C15 . H151 . 116.3 no
N6 . C15 . H151 . 118.6 no
N7 . C16 . C17 . 121.2(3) yes
N7 . C16 . C21 . 118.0(3) yes
C17 . C16 . C21 . 120.8(3) yes
C16 . C17 . C18 . 119.4(3) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 120.4(3) yes
C17 . C18 . H181 . 120.4 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 120.5(3) yes
C18 . C19 . H191 . 119.3 no
C20 . C19 . H191 . 120.3 no
C19 . C20 . C21 . 120.8(3) yes
C19 . C20 . H201 . 119.6 no
C21 . C20 . H201 . 119.6 no
C20 . C21 . C16 . 118.2(3) yes
C20 . C21 . C22 . 123.4(3) yes
C16 . C21 . C22 . 118.5(3) yes
C21 . C22 . N6 . 118.7(2) yes
C21 . C22 . N8 . 118.9(2) yes
N6 . C22 . N8 . 122.4(2) yes
N9 . C23 . C24 . 116.6(3) yes
N9 . C23 . H231 . 121.8 no
C24 . C23 . H231 . 121.6 no
C23 . C24 . N10 . 116.9(3) yes
C23 . C24 . C25 . 123.5(3) yes
N10 . C24 . C25 . 119.6(3) yes
C24 . C25 . C26 . 121.2(4) yes
C24 . C25 . F2 . 118.6(3) yes
C26 . C25 . F2 . 120.1(3) yes
C25 . C26 . C27 . 118.2(4) yes
C25 . C26 . H261 . 121.4 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 118.8(4) yes
C26 . C27 . H271 . 120.7 no
C28 . C27 . H271 . 120.5 no
C27 . C28 . N10 . 122.9(4) yes
C27 . C28 . H281 . 118.6 no
N10 . C28 . H281 . 118.6 no
O4 . C29 . H291 . 107.5 no
O4 . C29 . H292 . 107.3 no
H291 . C29 . H292 . 111.6 no
O4 . C29 . H293 . 108.4 no
H291 . C29 . H293 . 111.0 no
H292 . C29 . H293 . 110.9 no
F8 . P1 . F4 . 79.9(3) yes
F8 . P1 . F5 . 79.3(3) yes
F4 . P1 . F5 . 82.3(3) yes
F8 . P1 . F3 . 85.8(4) yes
F4 . P1 . F3 . 157.8(4) yes
F5 . P1 . F3 . 78.3(3) yes
F8 . P1 . F6 . 86.9(3) yes
F4 . P1 . F6 . 91.1(4) yes
F5 . P1 . F6 . 165.5(3) yes
F3 . P1 . F6 . 105.2(4) yes
F8 . P1 . F7 . 174.1(4) yes
F4 . P1 . F7 . 98.7(4) yes
F5 . P1 . F7 . 94.9(4) yes
F3 . P1 . F7 . 93.8(4) yes
F6 . P1 . F7 . 98.9(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.139(2) yes
Zn1 . N4 . 2.070(2) yes
Zn1 . N5 . 2.271(2) yes
Zn1 . N6 . 2.135(2) yes
Zn1 . N9 . 2.090(2) yes
Zn1 . N10 . 2.253(2) yes
N1 . C1 . 1.290(4) yes
N1 . C8 . 1.396(4) yes
N2 . C1 . 1.327(4) yes
N2 . C2 . 1.382(4) yes
N2 . H21 . 0.846 no
N3 . N4 . 1.383(3) yes
N3 . C8 . 1.296(4) yes
N4 . C9 . 1.291(4) yes
N5 . C10 . 1.348(4) yes
N5 . C14 . 1.322(4) yes
N6 . C15 . 1.310(4) yes
N6 . C22 . 1.383(3) yes
N7 . C15 . 1.315(4) yes
N7 . C16 . 1.375(4) yes
N7 . H71 . 0.836 no
N8 . N9 . 1.376(3) yes
N8 . C22 . 1.313(3) yes
N9 . C23 . 1.277(4) yes
N10 . C24 . 1.352(4) yes
N10 . C28 . 1.331(4) yes
N11 . O1 . 1.288(5) yes
N11 . O2 . 1.163(5) yes
N11 . O3 . 1.211(5) yes
O4 . C29 . 1.415(5) yes
O4 . H294 . 0.830 no
C1 . H11 . 0.914 no
C2 . C3 . 1.414(5) yes
C2 . C7 . 1.367(5) yes
C3 . C4 . 1.365(6) yes
C3 . H31 . 0.914 no
C4 . C5 . 1.346(7) yes
C4 . H41 . 0.920 no
C5 . C6 . 1.385(5) yes
C5 . H51 . 0.920 no
C6 . C7 . 1.398(5) yes
C6 . H61 . 0.925 no
C7 . C8 . 1.459(4) yes
C9 . C10 . 1.475(4) yes
C9 . H91 . 1.014 no
C10 . C11 . 1.373(4) yes
C11 . C12 . 1.377(5) yes
C11 . F1 . 1.346(4) yes
C12 . C13 . 1.365(6) yes
C12 . H121 . 0.925 no
C13 . C14 . 1.380(5) yes
C13 . H131 . 0.922 no
C14 . H141 . 0.912 no
C15 . H151 . 0.925 no
C16 . C17 . 1.400(4) yes
C16 . C21 . 1.389(4) yes
C17 . C18 . 1.371(5) yes
C17 . H171 . 0.926 no
C18 . C19 . 1.372(5) yes
C18 . H181 . 0.911 no
C19 . C20 . 1.377(5) yes
C19 . H191 . 0.920 no
C20 . C21 . 1.391(4) yes
C20 . H201 . 0.921 no
C21 . C22 . 1.455(4) yes
C23 . C24 . 1.451(4) yes
C23 . H231 . 0.911 no
C24 . C25 . 1.382(4) yes
C25 . C26 . 1.375(6) yes
C25 . F2 . 1.350(5) yes
C26 . C27 . 1.374(6) yes
C26 . H261 . 0.916 no
C27 . C28 . 1.379(5) yes
C27 . H271 . 0.926 no
C28 . H281 . 0.938 no
C29 . H291 . 0.948 no
C29 . H292 . 0.959 no
C29 . H293 . 0.947 no
F3 . P1 . 1.578(8) yes
F4 . P1 . 1.639(7) yes
F5 . P1 . 1.596(6) yes
F6 . P1 . 1.537(7) yes
F7 . P1 . 1.454(7) yes
F8 . P1 . 1.674(6) yes
F9 . P1 . 1.589(6) yes
F10 . P1 . 1.559(8) yes
F11 . P1 . 1.508(7) yes
F12 . P1 . 1.671(4) yes
F13 . P1 . 1.573(6) yes
F14 . P1 . 1.668(6) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N2 . H21 . O4 2_665 158 0.85 1.88 2.684(6) yes
C3 . H31 . O4 2_665 132 0.91 2.53 3.216(6) yes
N7 . H71 . N11 2_666 166 0.84 2.54 3.357(6) yes
N7 . H71 . O2 2_666 140 0.84 2.41 3.099(6) yes
N7 . H71 . O3 2_666 166 0.84 1.98 2.795(6) yes
C9 . H91 . O1 2_766 155 1.01 2.48 3.429(6) yes
C29 . H292 . O1 . 129 0.96 2.46 3.161(6) yes
O4 . H294 . N11 . 154 0.83 2.47 3.239(6) yes
O4 . H294 . O2 . 180 0.83 1.79 2.621(6) yes
