#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:32:33 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/96/7059627.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_7059627
loop_
_publ_author_name
'Prasanth, Panneerselvam Arun'
'Nantheeswaran, Periyappan'
'Anbazhagan, Veerappan'
'Senthilnathan, Rajendran'
'Jothi, Arunachalam'
'Bhuvanesh, Nattamai S. P.'
'Sannegowda, Lokesh Koodlur'
'Mariappan, Mariappan'
_publ_section_title
;
 The metal centre in salen-acridine dyad N2O2 ligand--metal complexes
 modulates DNA binding and photocleavage efficiency
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9888
_journal_page_last               9895
_journal_paper_doi               10.1039/D0NJ02035D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C38 H26 N4 O2 Zn, C5 H5 N'
_chemical_formula_sum            'C43 H31 N5 O2 Zn'
_chemical_formula_weight         715.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-15
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-29 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.0380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6126(3)
_cell_length_b                   30.5317(10)
_cell_length_c                   11.0273(3)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.001
_cell_measurement_theta_min      4.534
_cell_volume                     3334.90(17)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            52205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.133
_diffrn_reflns_theta_min         2.895
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1137 before and 0.0631 after correction. The Ratio of minimum to maximum transmission is 0.8623. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+3.2160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5535
_reflns_number_total             6321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02035d2.cif
_cod_data_source_block           znh2lsal
_cod_depositor_comments
;Adding full bibliography for 7059627.cif.

 Adding full bibliography for 7059627.cif.
;
_cod_database_code               7059627
_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_max   0.931
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C20(H20), C26(H26), C27(H27), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.98014(2) 0.69658(2) 0.67492(2) 0.01269(7) Uani 1 1 d . . . . .
O1 O 1.13997(13) 0.67128(4) 0.81146(12) 0.0183(3) Uani 1 1 d . . . . .
O2 O 1.08562(13) 0.74372(4) 0.63263(12) 0.0174(3) Uani 1 1 d . . . . .
N1 N 0.89138(15) 0.63437(5) 0.64375(14) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.83055(15) 0.70419(5) 0.49110(14) 0.0128(3) Uani 1 1 d . . . . .
N3 N 0.89703(15) 0.72956(5) 0.79412(15) 0.0160(3) Uani 1 1 d . . . . .
N4 N 0.25189(15) 0.49669(5) 0.31819(14) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.94070(18) 0.59943(6) 0.71108(17) 0.0140(4) Uani 1 1 d . . . . .
H1 H 0.887180 0.573633 0.689616 0.017 Uiso 1 1 calc R . . . .
C2 C 1.06934(18) 0.59638(6) 0.81535(17) 0.0139(4) Uani 1 1 d . . . . .
C3 C 1.16186(18) 0.63216(6) 0.85953(17) 0.0144(4) Uani 1 1 d . . . . .
C4 C 1.28602(19) 0.62326(6) 0.96313(17) 0.0174(4) Uani 1 1 d . . . . .
H4 H 1.350453 0.646096 0.994001 0.021 Uiso 1 1 calc R . . . .
C5 C 1.31498(19) 0.58258(6) 1.01948(17) 0.0182(4) Uani 1 1 d . . . . .
H5 H 1.398548 0.577908 1.088589 0.022 Uiso 1 1 calc R . . . .
C6 C 1.2230(2) 0.54774(6) 0.97659(18) 0.0183(4) Uani 1 1 d . . . . .
H6 H 1.243471 0.519766 1.016579 0.022 Uiso 1 1 calc R . . . .
C7 C 1.10289(19) 0.55486(6) 0.87575(17) 0.0164(4) Uani 1 1 d . . . . .
H7 H 1.040818 0.531338 0.845826 0.020 Uiso 1 1 calc R . . . .
C8 C 0.82957(18) 0.73314(6) 0.40443(16) 0.0126(3) Uani 1 1 d . . . . .
H8 H 0.754700 0.733001 0.324726 0.015 Uiso 1 1 calc R . . . .
C9 C 0.93271(18) 0.76532(6) 0.41965(16) 0.0134(4) Uani 1 1 d . . . . .
C10 C 1.05294(18) 0.76930(6) 0.53130(17) 0.0142(4) Uani 1 1 d . . . . .
C11 C 1.14362(19) 0.80323(6) 0.52969(18) 0.0194(4) Uani 1 1 d . . . . .
H11 H 1.222752 0.807560 0.604200 0.023 Uiso 1 1 calc R . . . .
C12 C 1.1207(2) 0.83002(6) 0.42389(19) 0.0210(4) Uani 1 1 d . . . . .
H12 H 1.184368 0.852182 0.426225 0.025 Uiso 1 1 calc R . . . .
C13 C 1.0043(2) 0.82505(6) 0.31222(18) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.989447 0.843182 0.238374 0.023 Uiso 1 1 calc R . . . .
C14 C 0.91234(19) 0.79341(6) 0.31218(17) 0.0163(4) Uani 1 1 d . . . . .
H14 H 0.832515 0.790266 0.237642 0.020 Uiso 1 1 calc R . . . .
C15 C 0.76308(18) 0.63381(6) 0.54206(16) 0.0131(3) Uani 1 1 d . . . . .
C16 C 0.72929(18) 0.67147(6) 0.46248(17) 0.0129(3) Uani 1 1 d . . . . .
C17 C 0.60267(18) 0.67387(6) 0.36285(17) 0.0143(4) Uani 1 1 d . . . . .
H17 H 0.578729 0.699222 0.309507 0.017 Uiso 1 1 calc R . . . .
C18 C 0.51210(18) 0.63954(6) 0.34152(17) 0.0148(4) Uani 1 1 d . . . . .
H18 H 0.425988 0.641676 0.274308 0.018 Uiso 1 1 calc R . . . .
C19 C 0.54619(18) 0.60171(6) 0.41804(17) 0.0142(4) Uani 1 1 d . . . . .
C20 C 0.67134(18) 0.59919(6) 0.51751(17) 0.0147(4) Uani 1 1 d . . . . .
H20 H 0.694885 0.573551 0.569620 0.018 Uiso 1 1 calc R . . . .
C21 C 0.44865(18) 0.56440(6) 0.39069(16) 0.0139(4) Uani 1 1 d . . . . .
C22 C 0.47041(18) 0.52623(6) 0.32913(16) 0.0138(4) Uani 1 1 d . . . . .
C23 C 0.36596(18) 0.49352(6) 0.29220(16) 0.0141(4) Uani 1 1 d . . . . .
C24 C 0.23620(18) 0.53191(6) 0.38477(17) 0.0148(4) Uani 1 1 d . . . . .
C25 C 0.33208(18) 0.56720(6) 0.42296(16) 0.0144(4) Uani 1 1 d . . . . .
C26 C 0.58906(19) 0.51848(6) 0.29983(18) 0.0180(4) Uani 1 1 d . . . . .
H26 H 0.659338 0.539653 0.323933 0.022 Uiso 1 1 calc R . . . .
C27 C 0.6032(2) 0.48135(6) 0.23809(19) 0.0210(4) Uani 1 1 d . . . . .
H27 H 0.683837 0.476582 0.221276 0.025 Uiso 1 1 calc R . . . .
C28 C 0.4984(2) 0.44955(6) 0.19836(18) 0.0209(4) Uani 1 1 d . . . . .
H28 H 0.508515 0.424054 0.153301 0.025 Uiso 1 1 calc R . . . .
C29 C 0.3837(2) 0.45548(6) 0.22463(18) 0.0176(4) Uani 1 1 d . . . . .
H29 H 0.314330 0.434012 0.197619 0.021 Uiso 1 1 calc R . . . .
C30 C 0.11931(19) 0.53409(6) 0.41968(18) 0.0190(4) Uani 1 1 d . . . . .
H30 H 0.053832 0.511400 0.392979 0.023 Uiso 1 1 calc R . . . .
C31 C 0.1002(2) 0.56804(6) 0.49035(19) 0.0216(4) Uani 1 1 d . . . . .
H31 H 0.022173 0.568735 0.513376 0.026 Uiso 1 1 calc R . . . .
C32 C 0.1964(2) 0.60275(6) 0.53051(19) 0.0215(4) Uani 1 1 d . . . . .
H32 H 0.182906 0.626111 0.581435 0.026 Uiso 1 1 calc R . . . .
C33 C 0.30724(19) 0.60252(6) 0.49618(17) 0.0172(4) Uani 1 1 d . . . . .
H33 H 0.369166 0.626239 0.521308 0.021 Uiso 1 1 calc R . . . .
C34 C 0.9539(2) 0.72591(6) 0.92396(18) 0.0201(4) Uani 1 1 d . . . . .
H34 H 1.026467 0.705922 0.959647 0.024 Uiso 1 1 calc R . . . .
C35 C 0.9107(2) 0.75013(7) 1.00733(19) 0.0251(4) Uani 1 1 d . . . . .
H35 H 0.953130 0.746980 1.098761 0.030 Uiso 1 1 calc R . . . .
C36 C 0.8046(2) 0.77912(7) 0.9554(2) 0.0242(4) Uani 1 1 d . . . . .
H36 H 0.772621 0.795954 1.010849 0.029 Uiso 1 1 calc R . . . .
C37 C 0.7454(2) 0.78333(6) 0.8218(2) 0.0225(4) Uani 1 1 d . . . . .
H37 H 0.672807 0.803115 0.783787 0.027 Uiso 1 1 calc R . . . .
C38 C 0.7949(2) 0.75796(6) 0.74545(19) 0.0204(4) Uani 1 1 d . . . . .
H38 H 0.754650 0.760762 0.653733 0.024 Uiso 1 1 calc R . . . .
C39 C 0.9148(2) 0.63549(6) 0.2540(2) 0.0234(4) Uani 1 1 d . . . . .
H39 H 0.915879 0.657703 0.314693 0.028 Uiso 1 1 calc R . . . .
N40 N 1.01331(18) 0.63566(6) 0.20481(17) 0.0249(4) Uani 1 1 d . . . . .
C41 C 1.0101(2) 0.60335(7) 0.1216(2) 0.0244(4) Uani 1 1 d . . . . .
H41 H 1.079140 0.602520 0.085647 0.029 Uiso 1 1 calc R . . . .
C42 C 0.9120(2) 0.57115(7) 0.08507(19) 0.0237(4) Uani 1 1 d . . . . .
H42 H 0.914714 0.548680 0.026463 0.028 Uiso 1 1 calc R . . . .
C43 C 0.8100(2) 0.57221(6) 0.1353(2) 0.0230(4) Uani 1 1 d . . . . .
H43 H 0.740213 0.550867 0.110719 0.028 Uiso 1 1 calc R . . . .
C44 C 0.8121(2) 0.60508(7) 0.2220(2) 0.0237(4) Uani 1 1 d . . . . .
H44 H 0.743945 0.606695 0.258930 0.028 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 93.46(5) . . ?
O1 Zn1 N1 89.02(5) . . ?
O1 Zn1 N2 157.98(6) . . ?
O1 Zn1 N3 98.62(6) . . ?
O2 Zn1 N1 151.70(6) . . ?
O2 Zn1 N2 89.29(5) . . ?
O2 Zn1 N3 101.56(6) . . ?
N2 Zn1 N1 78.54(6) . . ?
N3 Zn1 N1 105.92(6) . . ?
N3 Zn1 N2 102.22(6) . . ?
C3 O1 Zn1 130.67(12) . . ?
C10 O2 Zn1 129.68(11) . . ?
C1 N1 Zn1 125.92(12) . . ?
C1 N1 C15 121.17(15) . . ?
C15 N1 Zn1 112.83(11) . . ?
C8 N2 Zn1 126.26(12) . . ?
C8 N2 C16 120.70(15) . . ?
C16 N2 Zn1 112.87(11) . . ?
C34 N3 Zn1 120.10(13) . . ?
C38 N3 Zn1 121.59(12) . . ?
C38 N3 C34 118.01(16) . . ?
C23 N4 C24 118.12(15) . . ?
N1 C1 H1 117.2 . . ?
N1 C1 C2 125.65(16) . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C1 124.11(16) . . ?
C7 C2 C1 116.11(16) . . ?
C7 C2 C3 119.79(16) . . ?
O1 C3 C2 124.37(16) . . ?
O1 C3 C4 118.85(16) . . ?
C4 C3 C2 116.77(16) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.81(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.10(17) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.85(17) . . ?
C7 C6 H6 120.6 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.68(17) . . ?
C6 C7 H7 119.2 . . ?
N2 C8 H8 117.4 . . ?
N2 C8 C9 125.13(16) . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C8 124.62(16) . . ?
C14 C9 C8 115.86(16) . . ?
C14 C9 C10 119.48(16) . . ?
O2 C10 C9 124.71(16) . . ?
O2 C10 C11 118.37(16) . . ?
C11 C10 C9 116.91(16) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.12(17) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.80(17) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.53(17) . . ?
C14 C13 H13 120.7 . . ?
C9 C14 H14 119.0 . . ?
C13 C14 C9 122.09(17) . . ?
C13 C14 H14 119.0 . . ?
C16 C15 N1 116.01(15) . . ?
C20 C15 N1 124.52(16) . . ?
C20 C15 C16 119.47(16) . . ?
C15 C16 N2 115.62(15) . . ?
C17 C16 N2 125.14(16) . . ?
C17 C16 C15 119.24(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.42(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.61(17) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C21 119.79(16) . . ?
C20 C19 C18 119.28(16) . . ?
C20 C19 C21 120.92(16) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.94(16) . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C19 120.40(16) . . ?
C25 C21 C19 120.69(16) . . ?
C25 C21 C22 118.89(16) . . ?
C21 C22 C23 117.90(16) . . ?
C21 C22 C26 123.82(17) . . ?
C26 C22 C23 118.27(16) . . ?
N4 C23 C22 123.47(16) . . ?
N4 C23 C29 117.84(16) . . ?
C29 C23 C22 118.69(16) . . ?
N4 C24 C25 123.06(17) . . ?
N4 C24 C30 118.34(16) . . ?
C30 C24 C25 118.60(16) . . ?
C21 C25 C24 118.32(16) . . ?
C21 C25 C33 123.14(17) . . ?
C33 C25 C24 118.49(17) . . ?
C22 C26 H26 119.4 . . ?
C27 C26 C22 121.12(18) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.66(18) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.25(17) . . ?
C29 C28 H28 119.9 . . ?
C23 C29 H29 119.5 . . ?
C28 C29 C23 120.97(17) . . ?
C28 C29 H29 119.5 . . ?
C24 C30 H30 119.5 . . ?
C31 C30 C24 120.99(18) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.58(18) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.25(18) . . ?
C33 C32 H32 119.9 . . ?
C25 C33 H33 119.5 . . ?
C32 C33 C25 121.05(17) . . ?
C32 C33 H33 119.5 . . ?
N3 C34 H34 118.8 . . ?
N3 C34 C35 122.39(18) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.83(19) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.37(18) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.08(19) . . ?
C38 C37 H37 121.0 . . ?
N3 C38 C37 123.32(18) . . ?
N3 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
N40 C39 H39 118.0 . . ?
N40 C39 C44 124.02(18) . . ?
C44 C39 H39 118.0 . . ?
C39 N40 C41 116.32(17) . . ?
N40 C41 H41 118.2 . . ?
N40 C41 C42 123.66(19) . . ?
C42 C41 H41 118.2 . . ?
C41 C42 H42 120.6 . . ?
C43 C42 C41 118.88(18) . . ?
C43 C42 H42 120.6 . . ?
C42 C43 H43 120.8 . . ?
C44 C43 C42 118.31(19) . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 118.77(19) . . ?
C39 C44 H44 120.6 . . ?
C43 C44 H44 120.6 . . ?
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 1.9766(13) . ?
Zn1 O2 1.9791(13) . ?
Zn1 N1 2.0932(15) . ?
Zn1 N2 2.0911(14) . ?
Zn1 N3 2.0860(15) . ?
O1 C3 1.294(2) . ?
O2 C10 1.304(2) . ?
N1 C1 1.298(2) . ?
N1 C15 1.420(2) . ?
N2 C8 1.299(2) . ?
N2 C16 1.417(2) . ?
N3 C34 1.344(2) . ?
N3 C38 1.340(2) . ?
N4 C23 1.344(2) . ?
N4 C24 1.346(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.438(2) . ?
C2 C3 1.432(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.426(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.435(2) . ?
C9 C10 1.425(2) . ?
C9 C14 1.415(2) . ?
C10 C11 1.418(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(2) . ?
C15 C20 1.396(2) . ?
C16 C17 1.399(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(2) . ?
C19 C20 1.388(3) . ?
C19 C21 1.495(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(2) . ?
C21 C25 1.407(3) . ?
C22 C23 1.438(2) . ?
C22 C26 1.428(3) . ?
C23 C29 1.428(2) . ?
C24 C25 1.438(2) . ?
C24 C30 1.426(3) . ?
C25 C33 1.427(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.358(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.422(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.355(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.427(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 N40 1.339(3) . ?
C39 C44 1.378(3) . ?
N40 C41 1.339(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(3) . ?
C44 H44 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C3 C2 3.2(3) . . . . ?
Zn1 O1 C3 C4 -177.12(12) . . . . ?
Zn1 O2 C10 C9 -6.3(3) . . . . ?
Zn1 O2 C10 C11 174.78(13) . . . . ?
Zn1 N1 C1 C2 -3.7(3) . . . . ?
Zn1 N1 C15 C16 12.68(18) . . . . ?
Zn1 N1 C15 C20 -167.15(14) . . . . ?
Zn1 N2 C8 C9 0.3(2) . . . . ?
Zn1 N2 C16 C15 -16.69(18) . . . . ?
Zn1 N2 C16 C17 163.95(14) . . . . ?
Zn1 N3 C34 C35 173.84(15) . . . . ?
Zn1 N3 C38 C37 -173.91(15) . . . . ?
O1 C3 C4 C5 179.27(17) . . . . ?
O2 C10 C11 C12 176.23(18) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
N1 C1 C2 C7 179.91(17) . . . . ?
N1 C15 C16 N2 2.6(2) . . . . ?
N1 C15 C16 C17 -177.96(15) . . . . ?
N1 C15 C20 C19 178.26(16) . . . . ?
N2 C8 C9 C10 1.7(3) . . . . ?
N2 C8 C9 C14 179.22(16) . . . . ?
N2 C16 C17 C18 178.62(16) . . . . ?
N3 C34 C35 C36 0.3(3) . . . . ?
N4 C23 C29 C28 -178.13(17) . . . . ?
N4 C24 C25 C21 -1.0(3) . . . . ?
N4 C24 C25 C33 -178.48(16) . . . . ?
N4 C24 C30 C31 177.84(17) . . . . ?
C1 N1 C15 C16 -170.30(16) . . . . ?
C1 N1 C15 C20 9.9(3) . . . . ?
C1 C2 C3 O1 0.5(3) . . . . ?
C1 C2 C3 C4 -179.19(16) . . . . ?
C1 C2 C7 C6 180.00(17) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 -0.7(3) . . . . ?
C7 C2 C3 O1 -179.41(16) . . . . ?
C7 C2 C3 C4 0.9(2) . . . . ?
C8 N2 C16 C15 158.93(16) . . . . ?
C8 N2 C16 C17 -20.4(3) . . . . ?
C8 C9 C10 O2 1.3(3) . . . . ?
C8 C9 C10 C11 -179.75(17) . . . . ?
C8 C9 C14 C13 -178.55(17) . . . . ?
C9 C10 C11 C12 -2.7(3) . . . . ?
C10 C9 C14 C13 -0.9(3) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 -1.2(3) . . . . ?
C14 C9 C10 O2 -176.10(17) . . . . ?
C14 C9 C10 C11 2.8(2) . . . . ?
C15 N1 C1 C2 179.73(16) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 N2 C8 C9 -174.71(16) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 1.1(3) . . . . ?
C17 C18 C19 C21 -178.03(16) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C18 C19 C21 C22 104.9(2) . . . . ?
C18 C19 C21 C25 -73.5(2) . . . . ?
C19 C21 C22 C23 -173.16(15) . . . . ?
C19 C21 C22 C26 5.9(3) . . . . ?
C19 C21 C25 C24 174.91(15) . . . . ?
C19 C21 C25 C33 -7.7(3) . . . . ?
C20 C15 C16 N2 -177.52(15) . . . . ?
C20 C15 C16 C17 1.9(3) . . . . ?
C20 C19 C21 C22 -74.2(2) . . . . ?
C20 C19 C21 C25 107.3(2) . . . . ?
C21 C19 C20 C15 179.21(16) . . . . ?
C21 C22 C23 N4 -2.9(3) . . . . ?
C21 C22 C23 C29 177.30(16) . . . . ?
C21 C22 C26 C27 -178.76(17) . . . . ?
C21 C25 C33 C32 -176.72(18) . . . . ?
C22 C21 C25 C24 -3.5(2) . . . . ?
C22 C21 C25 C33 173.88(16) . . . . ?
C22 C23 C29 C28 1.7(3) . . . . ?
C22 C26 C27 C28 1.4(3) . . . . ?
C23 N4 C24 C25 3.5(3) . . . . ?
C23 N4 C24 C30 -176.13(16) . . . . ?
C23 C22 C26 C27 0.3(3) . . . . ?
C24 N4 C23 C22 -1.5(3) . . . . ?
C24 N4 C23 C29 178.31(16) . . . . ?
C24 C25 C33 C32 0.7(3) . . . . ?
C24 C30 C31 C32 0.6(3) . . . . ?
C25 C21 C22 C23 5.3(2) . . . . ?
C25 C21 C22 C26 -175.61(16) . . . . ?
C25 C24 C30 C31 -1.8(3) . . . . ?
C26 C22 C23 N4 177.96(16) . . . . ?
C26 C22 C23 C29 -1.9(2) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C27 C28 C29 C23 0.0(3) . . . . ?
C30 C24 C25 C21 178.64(16) . . . . ?
C30 C24 C25 C33 1.1(2) . . . . ?
C30 C31 C32 C33 1.2(3) . . . . ?
C31 C32 C33 C25 -1.8(3) . . . . ?
C34 N3 C38 C37 -0.3(3) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 N3 0.0(3) . . . . ?
C38 N3 C34 C35 0.1(3) . . . . ?
C39 N40 C41 C42 0.5(3) . . . . ?
N40 C39 C44 C43 0.9(3) . . . . ?
N40 C41 C42 C43 0.8(3) . . . . ?
C41 C42 C43 C44 -1.2(3) . . . . ?
C42 C43 C44 C39 0.5(3) . . . . ?
C44 C39 N40 C41 -1.3(3) . . . . ?
