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#$Date: 2025-03-29 01:42:53 +0200 (Sat, 29 Mar 2025) $
#$Revision: 298649 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250197.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_7250197
loop_
_publ_author_name
'Gang, Ruo-Tong'
'Zhang, Wen-Jing'
'Yu, Hai-Jun'
'Li, Zhen-Hui'
'Li, Yi-Long'
'Wu, Xue-Wu'
'Chen, Mingguang'
'Gao, Shu-Man'
'Shao, Feng'
_publ_section_title
;
 Two Zinc(II)-Based coordination polymers as Luminescent Sensors for
 detecting Salicylaldehyde with High Sensitivity and Selectivity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE01236D
_journal_year                    2025
_chemical_formula_moiety         'C34 H24 N6 O4 Zn'
_chemical_formula_sum            'C34 H24 N6 O4 Zn'
_chemical_formula_weight         645.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-22
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.631(2)
_cell_angle_beta                 94.164(2)
_cell_angle_gamma                101.933(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1228(5)
_cell_length_b                   11.5907(5)
_cell_length_c                   13.8893(7)
_cell_measurement_reflns_used    6342
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.244
_cell_measurement_theta_min      2.410
_cell_volume                     1462.16(12)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17331
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         1.953
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.1823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0980 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.7003.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0502
_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)+(0.0582P)²+0.5113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4548
_reflns_number_total             6020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01236d2.cif
_cod_data_source_block           fsrtg1042d_0m
_cod_database_code               7250197
_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   0.957
_shelx_estimated_absorpt_t_min   0.878
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N6(H6), C1(H1), C16(H16), C14(H14), C4(H4), C9(H9), C5(H5), C2(H2), C11(H11),
 C10(H10), C8(H8), C6(H6A), C18(H18), C33(H33), C28(H28), C22(H22), C30(H30),
 C26(H26), C32(H32), C31(H31), C24(H24), C25(H25)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.97662(3) 0.27054(3) 0.42348(3) 0.02257(13) Uani 1 1 d . . . . .
O1 O 0.8582(2) 0.3437(2) 0.52471(16) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.1541(2) 0.35692(19) 0.52081(16) 0.0241(5) Uani 1 1 d . . . . .
O3 O 0.2168(2) 0.2263(2) 0.37949(16) 0.0279(5) Uani 1 1 d . . . . .
O2 O 0.7102(2) 0.2417(2) 0.37688(17) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.9836(2) 0.3250(2) 0.30287(19) 0.0228(6) Uani 1 1 d . . . . .
N5 N 0.9218(3) 1.0820(2) 0.3913(2) 0.0251(6) Uani 1 1 d . . . . .
N1 N 0.9631(3) 0.4461(2) 0.2153(2) 0.0252(6) Uani 1 1 d . . . . .
N4 N 0.8899(3) 0.8737(2) 0.3128(2) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.8564(3) 0.6124(3) 0.0553(2) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.5904(3) 0.5953(3) 0.7840(2) 0.0320(7) Uani 1 1 d . . . . .
H6 H 0.670078 0.609517 0.821863 0.038 Uiso 1 1 calc R U . . .
C1 C 0.9341(3) 0.4202(3) 0.3000(2) 0.0257(7) Uani 1 1 d . . . . .
H1 H 0.884666 0.464835 0.350631 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3897(3) 0.3589(3) 0.5280(2) 0.0210(6) Uani 1 1 d . . . . .
C16 C 0.4215(3) 0.4541(3) 0.6287(2) 0.0237(7) Uani 1 1 d . . . . .
H16 H 0.351101 0.487794 0.661958 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4919(3) 0.3106(3) 0.4784(2) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.469937 0.245976 0.409277 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2447(3) 0.3097(3) 0.4702(2) 0.0227(7) Uani 1 1 d . . . . .
C4 C 1.0371(3) 0.3611(3) 0.1612(2) 0.0250(7) Uani 1 1 d . . . . .
H4 H 1.072489 0.356016 0.098607 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9469(3) 0.9891(3) 0.3121(3) 0.0282(7) Uani 1 1 d . . . . .
H9 H 0.998701 1.001543 0.260731 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5565(3) 0.5007(3) 0.6815(2) 0.0241(7) Uani 1 1 d . . . . .
C5 C 0.8896(3) 0.5236(3) 0.0858(2) 0.0297(8) Uani 1 1 d . . . . .
H5 H 0.887670 0.442339 0.033330 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0483(3) 0.2873(3) 0.2160(2) 0.0250(7) Uani 1 1 d . . . . .
H2 H 1.093556 0.219957 0.197776 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9263(3) 0.5438(3) 0.1891(2) 0.0255(7) Uani 1 1 d . . . . .
C11 C 0.8457(3) 1.0244(3) 0.4467(2) 0.0290(7) Uani 1 1 d . . . . .
H11 H 0.812679 1.068114 0.508830 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7373(3) 0.3097(3) 0.4721(2) 0.0247(7) Uani 1 1 d . . . . .
C10 C 0.8252(4) 0.8958(3) 0.3994(2) 0.0299(7) Uani 1 1 d . . . . .
H10 H 0.775984 0.833330 0.421427 0.036 Uiso 1 1 calc R U . . .
C7 C 0.8906(3) 0.7515(3) 0.2359(2) 0.0273(7) Uani 1 1 d . . . . .
C13 C 0.6271(3) 0.3569(3) 0.5299(2) 0.0235(7) Uani 1 1 d . . . . .
C8 C 0.8566(3) 0.7252(3) 0.1306(3) 0.0308(8) Uani 1 1 d . . . . .
H8 H 0.832493 0.789305 0.110913 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4940(3) 0.6699(3) 0.8278(3) 0.0368(9) Uani 1 1 d . . . . .
H20A H 0.415662 0.614239 0.841328 0.044 Uiso 1 1 calc R U . . .
H20B H 0.458452 0.700897 0.776127 0.044 Uiso 1 1 calc R U . . .
C6 C 0.9286(3) 0.6605(3) 0.2674(2) 0.0283(7) Uani 1 1 d . . . . .
H6A H 0.954768 0.677649 0.339434 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5603(3) 0.7836(3) 0.9292(3) 0.0350(8) Uani 1 1 d . . . . .
C18 C 0.6581(3) 0.4510(3) 0.6312(2) 0.0254(7) Uani 1 1 d . . . . .
H18 H 0.750120 0.481797 0.666592 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6345(3) 0.8978(3) 0.9242(3) 0.0365(9) Uani 1 1 d . . . . .
C33 C 0.6648(4) 0.9061(4) 0.8277(3) 0.0390(9) Uani 1 1 d . . . . .
H33 H 0.635674 0.831476 0.764529 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5409(4) 0.7792(3) 1.0275(3) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.6835(3) 1.0118(3) 1.0181(3) 0.0389(9) Uani 1 1 d . . . . .
C27 C 0.5907(4) 0.8942(4) 1.1209(3) 0.0378(9) Uani 1 1 d . . . . .
C28 C 0.6581(4) 1.0079(4) 1.1149(3) 0.0392(9) Uani 1 1 d . . . . .
H28 H 0.687258 1.083943 1.176973 0.047 Uiso 1 1 calc R U . . .
C22 C 0.4739(4) 0.6660(4) 1.0394(3) 0.0455(10) Uani 1 1 d . . . . .
H22 H 0.440300 0.588695 0.978796 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7525(4) 1.1275(4) 1.0103(3) 0.0456(10) Uani 1 1 d . . . . .
H30 H 0.781726 1.203799 1.072116 0.055 Uiso 1 1 calc R U . . .
C26 C 0.5682(4) 0.8903(4) 1.2203(3) 0.0466(10) Uani 1 1 d . . . . .
H26 H 0.598278 0.966543 1.282143 0.056 Uiso 1 1 calc R U . . .
C32 C 0.7335(4) 1.0163(4) 0.8238(3) 0.0467(10) Uani 1 1 d . . . . .
H32 H 0.752909 1.017561 0.758217 0.056 Uiso 1 1 calc R U . . .
C31 C 0.7777(4) 1.1316(4) 0.9163(3) 0.0525(11) Uani 1 1 d . . . . .
H31 H 0.823792 1.209650 0.912476 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4565(5) 0.6655(4) 1.1360(3) 0.0515(11) Uani 1 1 d . . . . .
H24 H 0.411867 0.588334 1.141761 0.062 Uiso 1 1 calc R U . . .
C25 C 0.5050(5) 0.7800(4) 1.2278(3) 0.0552(12) Uani 1 1 d . . . . .
H25 H 0.492831 0.778948 1.294658 0.066 Uiso 1 1 calc R 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'
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 O4 96.96(8) . 1_655 ?
O1 Zn1 N2 115.76(10) . . ?
O1 Zn1 N5 104.13(10) . 1_545 ?
O4 Zn1 N2 108.16(9) 1_655 . ?
O4 Zn1 N5 112.00(9) 1_655 1_545 ?
N2 Zn1 N5 117.93(10) . 1_545 ?
C12 O1 Zn1 106.38(18) . . ?
C19 O4 Zn1 105.80(17) . 1_455 ?
C1 N2 Zn1 122.4(2) . . ?
C1 N2 C2 106.4(3) . . ?
C2 N2 Zn1 130.8(2) . . ?
C9 N5 Zn1 127.4(2) . 1_565 ?
C9 N5 C11 106.2(3) . . ?
C11 N5 Zn1 126.4(2) . 1_565 ?
C1 N1 C4 107.2(3) . . ?
C1 N1 C3 125.7(3) . . ?
C4 N1 C3 127.0(3) . . ?
C9 N4 C10 106.9(3) . . ?
C9 N4 C7 126.5(3) . . ?
C10 N4 C7 126.5(3) . . ?
C8 N3 C5 117.3(3) . . ?
C17 N6 H6 119.9 . . ?
C17 N6 C20 120.2(3) . . ?
C20 N6 H6 119.9 . . ?
N2 C1 N1 110.9(3) . . ?
N2 C1 H1 124.5 . . ?
N1 C1 H1 124.5 . . ?
C16 C15 C19 120.6(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 C19 119.2(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
O4 C19 C15 116.3(2) . . ?
O3 C19 O4 123.1(3) . . ?
O3 C19 C15 120.5(3) . . ?
N1 C4 H4 127.1 . . ?
C2 C4 N1 105.8(3) . . ?
C2 C4 H4 127.1 . . ?
N5 C9 N4 111.2(3) . . ?
N5 C9 H9 124.4 . . ?
N4 C9 H9 124.4 . . ?
C16 C17 N6 121.2(3) . . ?
C18 C17 N6 119.8(3) . . ?
C18 C17 C16 119.0(3) . . ?
N3 C5 H5 118.3 . . ?
N3 C5 C3 123.5(3) . . ?
C3 C5 H5 118.3 . . ?
N2 C2 H2 125.2 . . ?
C4 C2 N2 109.6(3) . . ?
C4 C2 H2 125.2 . . ?
C5 C3 N1 120.3(3) . . ?
C5 C3 C6 119.7(3) . . ?
C6 C3 N1 120.0(3) . . ?
N5 C11 H11 125.2 . . ?
C10 C11 N5 109.5(3) . . ?
C10 C11 H11 125.2 . . ?
O1 C12 C13 117.5(3) . . ?
O2 C12 O1 122.5(3) . . ?
O2 C12 C13 120.0(3) . . ?
N4 C10 H10 126.9 . . ?
C11 C10 N4 106.2(3) . . ?
C11 C10 H10 126.9 . . ?
C8 C7 N4 120.0(3) . . ?
C8 C7 C6 120.3(3) . . ?
C6 C7 N4 119.7(3) . . ?
C14 C13 C12 119.1(3) . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 C12 121.2(3) . . ?
N3 C8 C7 122.3(3) . . ?
N3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N6 C20 H20A 109.3 . . ?
N6 C20 H20B 109.3 . . ?
N6 C20 C21 111.7(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C3 C6 C7 116.8(3) . . ?
C3 C6 H6A 121.6 . . ?
C7 C6 H6A 121.6 . . ?
C34 C21 C20 119.0(3) . . ?
C23 C21 C20 121.0(3) . . ?
C23 C21 C34 119.9(3) . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
C21 C34 C33 122.5(3) . . ?
C21 C34 C29 120.3(3) . . ?
C33 C34 C29 117.2(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119.0 . . ?
C21 C23 C27 119.1(4) . . ?
C21 C23 C22 123.2(3) . . ?
C22 C23 C27 117.7(3) . . ?
C28 C29 C34 119.3(4) . . ?
C28 C29 C30 121.5(3) . . ?
C30 C29 C34 119.1(4) . . ?
C28 C27 C23 120.6(3) . . ?
C28 C27 C26 120.4(3) . . ?
C26 C27 C23 119.0(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C23 C22 H22 119.2 . . ?
C24 C22 C23 121.6(4) . . ?
C24 C22 H22 119.2 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(4) . . ?
C31 C30 H30 119.1 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C33 C32 H32 119.4 . . ?
C33 C32 C31 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 118.7(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C22 C24 H24 119.8 . . ?
C22 C24 C25 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
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 1.979(2) . ?
Zn1 O4 1.991(2) 1_655 ?
Zn1 N2 1.997(3) . ?
Zn1 N5 2.006(3) 1_545 ?
O1 C12 1.283(4) . ?
O4 C19 1.286(4) . ?
O3 C19 1.240(3) . ?
O2 C12 1.239(4) . ?
N2 C1 1.314(4) . ?
N2 C2 1.385(4) . ?
N5 C9 1.310(4) . ?
N5 C11 1.373(4) . ?
N1 C1 1.354(4) . ?
N1 C4 1.393(4) . ?
N1 C3 1.418(4) . ?
N4 C9 1.348(4) . ?
N4 C10 1.378(4) . ?
N4 C7 1.427(4) . ?
N3 C5 1.341(4) . ?
N3 C8 1.339(4) . ?
N6 H6 0.8800 . ?
N6 C17 1.403(4) . ?
N6 C20 1.454(4) . ?
C1 H1 0.9500 . ?
C15 C16 1.389(4) . ?
C15 C14 1.385(4) . ?
C15 C19 1.506(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C2 1.355(4) . ?
C9 H9 0.9500 . ?
C17 C18 1.389(4) . ?
C5 H5 0.9500 . ?
C5 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C6 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.351(4) . ?
C12 C13 1.500(4) . ?
C10 H10 0.9500 . ?
C7 C8 1.379(4) . ?
C7 C6 1.392(4) . ?
C13 C18 1.390(4) . ?
C8 H8 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(4) . ?
C6 H6A 0.9500 . ?
C21 C34 1.409(5) . ?
C21 C23 1.411(5) . ?
C18 H18 0.9500 . ?
C34 C33 1.429(5) . ?
C34 C29 1.434(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.345(5) . ?
C23 C27 1.438(5) . ?
C23 C22 1.421(5) . ?
C29 C28 1.401(5) . ?
C29 C30 1.425(5) . ?
C27 C28 1.389(5) . ?
C27 C26 1.431(5) . ?
C28 H28 0.9500 . ?
C22 H22 0.9500 . ?
C22 C24 1.367(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.350(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.429(5) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.421(6) . ?
C25 H25 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 C12 O2 1.4(4) . . . . ?
Zn1 O1 C12 C13 -177.9(2) . . . . ?
Zn1 O4 C19 O3 -0.7(4) 1_455 . . . ?
Zn1 O4 C19 C15 -179.3(2) 1_455 . . . ?
Zn1 N2 C1 N1 174.08(18) . . . . ?
Zn1 N2 C2 C4 -173.1(2) . . . . ?
Zn1 N5 C9 N4 -177.47(19) 1_565 . . . ?
Zn1 N5 C11 C10 177.7(2) 1_565 . . . ?
O1 C12 C13 C14 -172.9(3) . . . . ?
O1 C12 C13 C18 10.9(5) . . . . ?
O2 C12 C13 C14 7.8(5) . . . . ?
O2 C12 C13 C18 -168.4(3) . . . . ?
N5 C11 C10 N4 0.0(4) . . . . ?
N1 C4 C2 N2 -0.3(3) . . . . ?
N1 C3 C6 C7 -179.7(3) . . . . ?
N4 C7 C8 N3 179.7(3) . . . . ?
N4 C7 C6 C3 179.6(3) . . . . ?
N3 C5 C3 N1 -178.6(3) . . . . ?
N3 C5 C3 C6 0.8(5) . . . . ?
N6 C17 C18 C13 179.7(3) . . . . ?
N6 C20 C21 C34 83.9(4) . . . . ?
N6 C20 C21 C23 -100.4(4) . . . . ?
C1 N2 C2 C4 0.1(3) . . . . ?
C1 N1 C4 C2 0.4(3) . . . . ?
C1 N1 C3 C5 -143.8(3) . . . . ?
C1 N1 C3 C6 36.8(5) . . . . ?
C15 C16 C17 N6 -178.8(3) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C15 C14 C13 C12 -175.9(3) . . . . ?
C15 C14 C13 C18 0.3(5) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C16 C15 C19 O4 -2.7(4) . . . . ?
C16 C15 C19 O3 178.7(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C15 C16 C17 -1.0(5) . . . . ?
C14 C15 C19 O4 179.2(3) . . . . ?
C14 C15 C19 O3 0.5(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C19 C15 C16 C17 -179.1(3) . . . . ?
C19 C15 C14 C13 178.7(3) . . . . ?
C4 N1 C1 N2 -0.4(3) . . . . ?
C4 N1 C3 C5 37.6(5) . . . . ?
C4 N1 C3 C6 -141.8(3) . . . . ?
C9 N5 C11 C10 -0.3(4) . . . . ?
C9 N4 C10 C11 0.3(4) . . . . ?
C9 N4 C7 C8 -47.6(5) . . . . ?
C9 N4 C7 C6 131.1(3) . . . . ?
C17 N6 C20 C21 -168.3(3) . . . . ?
C5 N3 C8 C7 0.6(5) . . . . ?
C5 C3 C6 C7 0.9(5) . . . . ?
C2 N2 C1 N1 0.2(3) . . . . ?
C3 N1 C1 N2 -179.2(3) . . . . ?
C3 N1 C4 C2 179.2(3) . . . . ?
C11 N5 C9 N4 0.5(4) . . . . ?
C12 C13 C18 C17 175.4(3) . . . . ?
C10 N4 C9 N5 -0.6(4) . . . . ?
C10 N4 C7 C8 129.1(4) . . . . ?
C10 N4 C7 C6 -52.2(5) . . . . ?
C7 N4 C9 N5 176.7(3) . . . . ?
C7 N4 C10 C11 -176.9(3) . . . . ?
C8 N3 C5 C3 -1.5(5) . . . . ?
C8 C7 C6 C3 -1.8(5) . . . . ?
C20 N6 C17 C16 -15.6(5) . . . . ?
C20 N6 C17 C18 165.0(3) . . . . ?
C20 C21 C34 C33 -8.2(5) . . . . ?
C20 C21 C34 C29 172.1(3) . . . . ?
C20 C21 C23 C27 -172.1(3) . . . . ?
C20 C21 C23 C22 7.8(5) . . . . ?
C6 C7 C8 N3 1.0(5) . . . . ?
C21 C34 C33 C32 178.7(3) . . . . ?
C21 C34 C29 C28 0.7(5) . . . . ?
C21 C34 C29 C30 -177.0(3) . . . . ?
C21 C23 C27 C28 -0.6(5) . . . . ?
C21 C23 C27 C26 178.6(3) . . . . ?
C21 C23 C22 C24 -179.7(4) . . . . ?
C34 C21 C23 C27 3.7(5) . . . . ?
C34 C21 C23 C22 -176.5(3) . . . . ?
C34 C33 C32 C31 -1.0(6) . . . . ?
C34 C29 C28 C27 2.4(5) . . . . ?
C34 C29 C30 C31 -2.5(5) . . . . ?
C33 C34 C29 C28 -179.0(3) . . . . ?
C33 C34 C29 C30 3.3(5) . . . . ?
C33 C32 C31 C30 1.9(6) . . . . ?
C23 C21 C34 C33 176.0(3) . . . . ?
C23 C21 C34 C29 -3.7(5) . . . . ?
C23 C27 C28 C29 -2.4(5) . . . . ?
C23 C27 C26 C25 2.0(5) . . . . ?
C23 C22 C24 C25 0.4(6) . . . . ?
C29 C34 C33 C32 -1.6(5) . . . . ?
C29 C30 C31 C32 -0.1(6) . . . . ?
C27 C23 C22 C24 0.2(5) . . . . ?
C27 C26 C25 C24 -1.4(6) . . . . ?
C28 C29 C30 C31 179.9(4) . . . . ?
C28 C27 C26 C25 -178.8(4) . . . . ?
C22 C23 C27 C28 179.5(3) . . . . ?
C22 C23 C27 C26 -1.3(5) . . . . ?
C22 C24 C25 C26 0.2(6) . . . . ?
C30 C29 C28 C27 -180.0(3) . . . . ?
C26 C27 C28 C29 178.4(3) . . . . ?
