#------------------------------------------------------------------------------
#$Date: 2022-01-19 01:35:09 +0200 (Wed, 19 Jan 2022) $
#$Revision: 272112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/42/7244250.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_7244250
loop_
_publ_author_name
'Yang, Zhan-Yong'
'Chen, Cao'
'Sang, Xiao'
'Hong, Yu-Xuan'
'Yu, Hong'
'Ni, Chun-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Assembly of a Zn(II) coordination polymer of tetrapyridyl tetraene
 ligands for selective sensing of CrO42- and Fe3+ in water via
 luminescence quenching and enhancement
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01706C
_journal_year                    2022
_chemical_formula_moiety         'C42 H28 N5 O6 Zn'
_chemical_formula_sum            'C42 H28 N5 O6 Zn'
_chemical_formula_weight         764.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc29d8xx
_audit_creation_date             2022-01-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.519(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9814(9)
_cell_length_b                   5.7781(3)
_cell_length_c                   20.4176(8)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.156
_cell_measurement_theta_min      2.587
_cell_volume                     1760.29(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.270
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1470 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.9134.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.090
_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     301
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     378
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0739
_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)+(0.1076P)²+3.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.2118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3084
_reflns_number_total             4064
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01706c2.cif
_cod_data_source_block           CP4
_cod_original_cell_volume        1760.29(15)
_cod_database_code               7244250
_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   0.805
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C17A-C13 = C17A-C16A = N2A-C16A = N2A-C15A = C15A-C14A = C14A-C13
 1.39 with sigma of 0.002
 C17A-N2A
 2.408 with sigma of 0.002
 C17A-N2A \\sim N2A-C14A \\sim C16A-C13 \\sim C13-C15A
 with sigma of 0.02
 C17A-C12 \\sim C12-C14A
 with sigma of 0.02
 C17-C12 \\sim C12-C14
 with sigma of 0.02
3. Restrained planarity
 C13, C14A, C15A, N2A, C16A, C17A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C14 \\sim C15 \\sim N2 \\sim C16 \\sim C17 \\sim C14A \\sim
C15A \\sim N2A \\sim C16A \\sim C17A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 3A
Uanis(C18) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(N2A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=Sof(N2)=Sof(C16)=Sof(H16)=Sof(C17)=
 Sof(H17)=FVAR(1)
 Fixed Sof: O2B(0.5) N3(0.5) O3(0.5) O4(0.5) O2A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A)
6.b Fitted hexagon refined as free rotating group:
 C13(C14,C15,N2,C16,C17)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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 0.500000 -1.14156(11) 0.250000 0.0348(2) Uani 1 2 d S T P . .
O1 O 0.5075(2) -1.3400(6) 0.32982(16) 0.0510(8) Uani 1 1 d . . . . .
N1 N 0.3932(2) -0.9283(6) 0.19488(18) 0.0389(8) Uani 1 1 d . . . . .
C1 C 0.3381(3) -0.9555(10) 0.1216(2) 0.0520(11) Uani 1 1 d . . . . .
H1 H 0.347957 -1.078196 0.096890 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2678(3) -0.8088(11) 0.0819(3) 0.0626(14) Uani 1 1 d . . . . .
H2 H 0.231364 -0.832741 0.031058 0.075 Uiso 1 1 calc R U . . .
O2B O 0.3758(8) -1.195(2) 0.3192(5) 0.102(4) Uani 0.5 1 d . . P A -1
C3 C 0.2506(3) -0.6265(9) 0.1164(3) 0.0524(12) Uani 1 1 d . . . . .
N3 N 0.3594(7) -1.216(2) 0.4268(5) 0.083(4) Uani 0.5 1 d . . P A -1
O3 O 0.3371(7) -1.083(2) 0.4615(6) 0.108(3) Uani 0.5 1 d . U P A -1
C4 C 0.3075(3) -0.5978(9) 0.1920(3) 0.0579(12) Uani 1 1 d . . . . .
H4 H 0.299157 -0.475682 0.217696 0.069 Uiso 1 1 calc R U . . .
O4 O 0.3156(7) -1.241(2) 0.3573(6) 0.097(3) Uani 0.5 1 d . U P A -1
C5 C 0.3769(3) -0.7527(8) 0.2288(3) 0.0525(11) Uani 1 1 d . . . . .
H5 H 0.413971 -0.733235 0.279695 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1750(4) -0.4728(12) 0.0724(3) 0.0682(15) Uani 1 1 d . . . . .
H6 H 0.140152 -0.512552 0.022467 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1506(4) -0.2907(10) 0.0936(3) 0.0649(14) Uani 1 1 d . . . . .
H7 H 0.184668 -0.249049 0.143433 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0736(3) -0.1403(9) 0.0470(3) 0.0609(13) Uani 1 1 d . . . . .
C9 C 0.0258(4) -0.1748(10) -0.0300(3) 0.0673(15) Uani 1 1 d . . . . .
H9 H 0.043739 -0.294452 -0.050346 0.081 Uiso 1 1 calc R U . . .
C10 C 0.0471(4) 0.0410(10) 0.0779(3) 0.0619(13) Uani 1 1 d . . . . .
C11 C 0.0934(5) 0.0972(12) 0.1584(3) 0.0811(18) Uani 1 1 d . . . . .
H11 H 0.132939 -0.013432 0.190197 0.097 Uiso 1 1 calc R U . . .
C12 C 0.0847(5) 0.2820(16) 0.1889(4) 0.106(2) Uani 1 1 d D U . . .
H12 H 0.043219 0.387772 0.156317 0.128 Uiso 1 1 calc R U . . .
C13 C 0.1311(5) 0.3538(13) 0.2690(3) 0.121(2) Uani 1 1 d DG U . . .
C14 C 0.1072(7) 0.5297(18) 0.3026(6) 0.124(3) Uani 0.434(10) 1 d DG U P B 1
H14 H 0.058861 0.625484 0.273743 0.149 Uiso 0.434(10) 1 calc R U P B 1
C15 C 0.1555(10) 0.563(3) 0.3792(6) 0.129(3) Uani 0.434(10) 1 d G U P B 1
H15 H 0.139566 0.680221 0.401670 0.155 Uiso 0.434(10) 1 calc R U P B 1
N2 N 0.2278(9) 0.419(3) 0.4223(4) 0.126(3) Uani 0.434(10) 1 d G U P B 1
C16 C 0.2516(8) 0.243(2) 0.3888(5) 0.129(3) Uani 0.434(10) 1 d G U P B 1
H16 H 0.299972 0.147692 0.417610 0.154 Uiso 0.434(10) 1 calc R U P B 1
C17 C 0.2033(7) 0.2107(17) 0.3121(5) 0.122(3) Uani 0.434(10) 1 d DG U P B 1
H17 H 0.219267 0.092950 0.289683 0.147 Uiso 0.434(10) 1 calc R U P B 1
C18 C 0.4754(5) -1.2642(12) 0.3662(3) 0.0824(18) Uani 1 1 d . U . . .
C19 C 0.4849(4) -1.3945(9) 0.4334(3) 0.0643(15) Uani 1 1 d . . . . .
C20 C 0.4329(5) -1.3536(11) 0.4654(3) 0.082(2) Uani 1 1 d . . . . .
C21 C 0.5523(5) -1.5447(12) 0.4688(3) 0.0807(19) Uani 1 1 d . . . . .
H21 H 0.589628 -1.580624 0.448552 0.097 Uiso 1 1 calc R U . . .
O2A O 0.4708(6) -1.0386(12) 0.3682(4) 0.065(2) Uani 0.5 1 d . . P A 1
C14A C 0.1097(8) 0.5787(14) 0.2795(5) 0.120(3) Uani 0.566(10) 1 d D U P B 2
H14A H 0.080274 0.674115 0.238098 0.144 Uiso 0.566(10) 1 calc R U P B 2
C15A C 0.1306(10) 0.666(2) 0.3494(6) 0.128(3) Uani 0.566(10) 1 d D U P B 2
H15A H 0.116609 0.817626 0.355307 0.154 Uiso 0.566(10) 1 calc R U P B 2
N2A N 0.1733(10) 0.518(2) 0.4100(6) 0.127(3) Uani 0.566(10) 1 d D U P B 2
C16A C 0.1959(10) 0.294(2) 0.4009(4) 0.124(3) Uani 0.566(10) 1 d D U P B 2
H16A H 0.228186 0.200738 0.442479 0.149 Uiso 0.566(10) 1 calc R U P B 2
C17A C 0.1704(10) 0.2075(17) 0.3301(4) 0.122(3) Uani 0.566(10) 1 d D U P B 2
H17A H 0.179687 0.052374 0.323658 0.146 Uiso 0.566(10) 1 calc R U P B 2
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 O1 107.83(19) . 2_655 ?
O1 Zn1 N1 102.10(14) 2_655 . ?
O1 Zn1 N1 120.35(14) . . ?
O1 Zn1 N1 102.10(14) . 2_655 ?
O1 Zn1 N1 120.35(14) 2_655 2_655 ?
N1 Zn1 N1 105.3(2) 2_655 . ?
C18 O1 Zn1 116.0(4) . . ?
C1 N1 Zn1 120.6(3) . . ?
C5 N1 Zn1 121.8(3) . . ?
C5 N1 C1 117.5(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.3(5) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
O4 O2B O2A 117.2(8) . . ?
C18 O2B O4 115.2(7) . . ?
C18 O2B O2A 47.3(5) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C6 119.2(5) . . ?
C4 C3 C6 123.6(5) . . ?
O3 N3 O4 123.2(11) . . ?
O3 N3 C20 118.7(9) . . ?
O4 N3 C20 118.0(10) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.4 . . ?
N3 O4 O2B 111.4(9) . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C3 C6 H6 115.8 . . ?
C7 C6 C3 128.4(6) . . ?
C7 C6 H6 115.8 . . ?
C6 C7 H7 116.8 . . ?
C6 C7 C8 126.5(5) . . ?
C8 C7 H7 116.8 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 C10 118.2(5) . . ?
C10 C8 C7 121.6(5) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.8(5) 3 . ?
C10 C9 H9 118.1 3 . ?
C8 C10 C11 123.3(5) . . ?
C9 C10 C8 117.9(5) 3 . ?
C9 C10 C11 118.8(5) 3 . ?
C10 C11 H11 116.6 . . ?
C12 C11 C10 126.9(7) . . ?
C12 C11 H11 116.6 . . ?
C11 C12 H12 115.1 . . ?
C11 C12 C13 129.8(7) . . ?
C13 C12 H12 115.1 . . ?
C14 C13 C12 128.1(5) . . ?
C14 C13 C17 120.0 . . ?
C17 C13 C12 111.8(5) . . ?
C14A C13 C12 112.8(6) . . ?
C17A C13 C12 126.2(7) . . ?
C17A C13 C14A 118.7(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 N2 120.0 . . ?
N2 C15 H15 120.0 . . ?
C16 N2 C15 120.0 . . ?
N2 C16 H16 120.0 . . ?
N2 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C13 C17 H17 120.0 . . ?
C16 C17 C13 120.0 . . ?
C16 C17 H17 120.0 . . ?
O1 C18 O2B 113.4(6) . . ?
O1 C18 C19 120.1(5) . . ?
O1 C18 O2A 115.9(6) . . ?
C19 C18 O2B 107.7(6) . . ?
O2A C18 O2B 72.5(7) . . ?
O2A C18 C19 116.9(5) . . ?
C20 C19 C18 123.0(5) . . ?
C21 C19 C18 120.5(5) . . ?
C21 C19 C20 116.2(5) . . ?
N3 C20 C21 120.1(6) . 3_626 ?
C19 C20 N3 116.8(5) . . ?
C19 C20 C21 122.9(6) . 3_626 ?
C19 C21 C20 120.9(5) . 3_626 ?
C19 C21 H21 119.5 . . ?
C20 C21 H21 119.5 3_626 . ?
C18 O2A O2B 60.2(6) . . ?
C13 C14A H14A 118.7 . . ?
C15A C14A C13 122.6(7) . . ?
C15A C14A H14A 118.7 . . ?
C14A C15A H15A 121.4 . . ?
C14A C15A N2A 117.3(8) . . ?
N2A C15A H15A 121.4 . . ?
C16A N2A C15A 121.1(6) . . ?
N2A C16A H16A 119.9 . . ?
N2A C16A C17A 120.3(3) . . ?
C17A C16A H16A 119.9 . . ?
C13 C17A C16A 119.6(6) . . ?
C13 C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
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 1.947(3) . ?
Zn1 O1 1.947(3) 2_655 ?
Zn1 N1 2.031(3) . ?
Zn1 N1 2.031(3) 2_655 ?
O1 C18 1.194(6) . ?
N1 C1 1.343(5) . ?
N1 C5 1.330(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
O2B O4 1.575(13) . ?
O2B C18 1.545(12) . ?
O2B O2A 1.697(15) . ?
C3 C4 1.385(7) . ?
C3 C6 1.465(7) . ?
N3 O3 1.221(14) . ?
N3 O4 1.258(13) . ?
N3 C20 1.369(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.280(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.477(7) . ?
C8 C9 1.396(7) . ?
C8 C10 1.404(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(7) 3 ?
C10 C11 1.481(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.279(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.496(9) . ?
C13 C14 1.3900 . ?
C13 C17 1.3900 . ?
C13 C14A 1.393(2) . ?
C13 C17A 1.385(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 N2 1.3900 . ?
N2 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.505(7) . ?
C18 O2A 1.308(10) . ?
C19 C20 1.348(8) . ?
C19 C21 1.340(8) . ?
C20 C21 1.375(7) 3_626 ?
C21 H21 0.9300 . ?
C14A H14A 0.9300 . ?
C14A C15A 1.390(2) . ?
C15A H15A 0.9300 . ?
C15A N2A 1.390(2) . ?
N2A C16A 1.389(2) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.389(2) . ?
C17A H17A 0.9300 . ?
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 C18 O2B 56.1(8) . . . . ?
Zn1 O1 C18 C19 -174.5(5) . . . . ?
Zn1 O1 C18 O2A -25.0(9) . . . . ?
Zn1 N1 C1 C2 -177.0(4) . . . . ?
Zn1 N1 C5 C4 176.6(4) . . . . ?
O1 C18 C19 C20 -162.6(7) . . . . ?
O1 C18 C19 C21 23.7(11) . . . . ?
O1 C18 O2A O2B 108.0(7) . . . . ?
N1 C1 C2 C3 -0.5(8) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C6 179.9(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C2 C3 C6 C7 -177.1(6) . . . . ?
O2B C18 C19 C20 -30.8(10) . . . . ?
O2B C18 C19 C21 155.5(8) . . . . ?
C3 C4 C5 N1 1.2(8) . . . . ?
C3 C6 C7 C8 179.9(5) . . . . ?
O3 N3 O4 O2B 124.0(13) . . . . ?
O3 N3 C20 C19 -143.8(11) . . . . ?
O3 N3 C20 C21 40.4(16) . . . 3_626 ?
C4 C3 C6 C7 2.2(10) . . . . ?
O4 O2B C18 O1 144.2(9) . . . . ?
O4 O2B C18 C19 8.8(12) . . . . ?
O4 O2B C18 O2A -104.6(10) . . . . ?
O4 O2B O2A C18 100.3(9) . . . . ?
O4 N3 C20 C19 39.4(15) . . . . ?
O4 N3 C20 C21 -136.4(10) . . . 3_626 ?
C5 N1 C1 C2 0.6(7) . . . . ?
C6 C3 C4 C5 179.8(5) . . . . ?
C6 C7 C8 C9 -7.7(10) . . . . ?
C6 C7 C8 C10 172.9(6) . . . . ?
C7 C8 C9 C10 -179.8(6) . . . 3 ?
C7 C8 C10 C9 179.7(5) . . . 3 ?
C7 C8 C10 C11 0.4(9) . . . . ?
C8 C10 C11 C12 165.9(7) . . . . ?
C9 C8 C10 C9 0.4(10) . . . 3 ?
C9 C8 C10 C11 -179.0(6) . . . . ?
C9 C10 C11 C12 -13.4(11) 3 . . . ?
C10 C8 C9 C10 -0.4(10) . . . 3 ?
C10 C11 C12 C13 -177.8(7) . . . . ?
C11 C12 C13 C14 -164.9(9) . . . . ?
C11 C12 C13 C17 11.4(12) . . . . ?
C11 C12 C13 C14A 174.2(9) . . . . ?
C11 C12 C13 C17A -23.6(15) . . . . ?
C12 C13 C14 C15 176.0(8) . . . . ?
C12 C13 C17 C16 -176.6(7) . . . . ?
C12 C13 C14A C15A 167.2(9) . . . . ?
C12 C13 C17A C16A -167.8(11) . . . . ?
C13 C14 C15 N2 0.0 . . . . ?
C13 C14A C15A N2A -1.0(15) . . . . ?
C14 C13 C17 C16 0.0 . . . . ?
C14 C15 N2 C16 0.0 . . . . ?
C15 N2 C16 C17 0.0 . . . . ?
N2 C16 C17 C13 0.0 . . . . ?
C17 C13 C14 C15 0.0 . . . . ?
C18 O2B O4 N3 32.6(15) . . . . ?
C18 C19 C20 N3 11.4(12) . . . . ?
C18 C19 C20 C21 -173.0(7) . . . 3_626 ?
C18 C19 C21 C20 173.2(7) . . . 3_626 ?
C19 C18 O2A O2B -101.4(7) . . . . ?
C20 N3 O4 O2B -59.3(15) . . . . ?
C20 C19 C21 C20 -0.9(12) . . . 3_626 ?
C21 C19 C20 N3 -174.6(9) . . . . ?
C21 C19 C20 C21 1.0(12) . . . 3_626 ?
O2A O2B O4 N3 -20.5(14) . . . . ?
O2A O2B C18 O1 -111.2(7) . . . . ?
O2A O2B C18 C19 113.4(6) . . . . ?
O2A C18 C19 C20 48.1(11) . . . . ?
O2A C18 C19 C21 -125.6(8) . . . . ?
C14A C13 C17A C16A -6.5(18) . . . . ?
C14A C15A N2A C16A 2(2) . . . . ?
C15A N2A C16A C17A -5(2) . . . . ?
N2A C16A C17A C13 7(2) . . . . ?
C17A C13 C14A C15A 3.5(13) . . . . ?
