#------------------------------------------------------------------------------
#$Date: 2021-10-06 17:54:49 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/33/7243389.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_7243389
loop_
_publ_author_name
'Ejarque, Daniel'
'Calvet, Teresa'
'Font-Bardia, Mercè'
'Pons, Josefina'
_publ_section_title
;
 Steric crowding of a series of pyridine based ligands influencing the
 photophysical properties of Zn(II) complexes
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6199
_journal_page_last               6213
_journal_paper_doi               10.1039/D1CE00833A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C37 H31 N5 O6 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H45 N7 O8 Zn'
_chemical_formula_weight         853.23
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-14 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.059(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.183(7)
_cell_length_b                   8.9246(18)
_cell_length_c                   15.409(3)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.64
_cell_volume                     4133.8(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.1001
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_min         2.381
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0763
_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)+(0.0444P)²+22.5875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4298
_reflns_number_total             6337
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00833a2.cif
_cod_data_source_block           C20ZB67_0m_b1
_cod_depositor_comments
'Adding full bibliography for 7243387--7243392.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243389
_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.
;
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
Zn1 Zn 0.000000 0.24553(6) 0.250000 0.02030(14) Uani 1 2 d S T P . .
N1 N 0.14338(10) 0.3824(4) 0.5526(2) 0.0341(7) Uani 1 1 d . U . . .
H1A H 0.171573 0.373933 0.570248 0.041 Uiso 1 1 calc R U . . .
O1 O 0.04610(7) 0.3889(2) 0.32994(17) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.08236(8) 0.1939(3) 0.41889(18) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.11563(11) 0.4344(4) 0.4591(2) 0.0246(6) Uani 1 1 d . U . . .
O3 O 0.08730(10) 0.3765(3) 0.5990(2) 0.0424(7) Uani 1 1 d . . . . .
N2 N 0.02940(9) 0.1878(3) 0.1531(2) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.000000 0.0144(4) 0.250000 0.0194(7) Uani 1 2 d S T P . .
C1 C 0.07835(11) 0.3291(4) 0.3989(2) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.12534(15) 0.3459(5) 0.6143(3) 0.0405(9) Uani 1 1 d . . . . .
C4 C 0.15604(19) 0.2632(8) 0.7034(3) 0.0751(18) Uani 1 1 d . . . . .
H4A H 0.159730 0.161866 0.687090 0.113 Uiso 1 1 calc R U . . .
H4B H 0.143440 0.262848 0.749173 0.113 Uiso 1 1 calc R U . . .
H4C H 0.184459 0.312214 0.730640 0.113 Uiso 1 1 calc R U . . .
C5 C 0.12170(11) 0.5626(4) 0.4219(3) 0.0296(8) Uani 1 1 d . . . . .
H5A H 0.098549 0.585182 0.362988 0.035 Uiso 1 1 calc R U . A 1
C6 C 0.15785(18) 0.6781(9) 0.4549(5) 0.038(3) Uani 0.5 1 d G . P B 1
C7 C 0.2023(2) 0.6379(6) 0.5039(5) 0.042(2) Uani 0.5 1 d G . P B 1
H7A H 0.210420 0.537310 0.510681 0.051 Uiso 0.5 1 calc R U P B 1
C8 C 0.23467(18) 0.7480(8) 0.5427(5) 0.067(3) Uani 0.5 1 d G . P B 1
H8A H 0.264422 0.721082 0.575495 0.080 Uiso 0.5 1 calc R U P B 1
C9 C 0.2226(3) 0.8983(7) 0.5326(6) 0.082(5) Uani 0.5 1 d G . P B 1
H9A H 0.244208 0.971950 0.558554 0.099 Uiso 0.5 1 calc R U P B 1
C10 C 0.1781(3) 0.9385(7) 0.4836(7) 0.079(6) Uani 0.5 1 d G . P B 1
H10A H 0.169992 1.039046 0.476799 0.095 Uiso 0.5 1 calc R U P B 1
C11 C 0.1457(2) 0.8284(10) 0.4448(6) 0.050(5) Uani 0.5 1 d G . P B 1
H11A H 0.115990 0.855275 0.411985 0.060 Uiso 0.5 1 calc R U P B 1
C6A C 0.15247(17) 0.6868(6) 0.4785(4) 0.0214(18) Uani 0.5 1 d G . P B 2
C7A C 0.18963(16) 0.6687(5) 0.5650(4) 0.0305(15) Uani 0.5 1 d G . P B 2
H7B H 0.198355 0.573277 0.590261 0.037 Uiso 0.5 1 calc R U P B 2
C8A C 0.21377(15) 0.7932(6) 0.6139(4) 0.041(2) Uani 0.5 1 d G . P B 2
H8B H 0.238634 0.781117 0.671765 0.049 Uiso 0.5 1 calc R U P B 2
C9A C 0.20073(19) 0.9359(5) 0.5762(5) 0.054(3) Uani 0.5 1 d G . P B 2
H9B H 0.216877 1.019180 0.608840 0.065 Uiso 0.5 1 calc R U P B 2
C10A C 0.1636(2) 0.9540(5) 0.4896(6) 0.053(4) Uani 0.5 1 d G . P B 2
H10B H 0.154842 1.049405 0.464410 0.064 Uiso 0.5 1 calc R U P B 2
C11A C 0.13943(19) 0.8294(7) 0.4408(4) 0.035(4) Uani 0.5 1 d G . P B 2
H11B H 0.114562 0.841566 0.382905 0.042 Uiso 0.5 1 calc R U P B 2
C12 C 0.04156(11) 0.2837(4) 0.1017(3) 0.0298(8) Uani 1 1 d . . . . .
H12A H 0.038028 0.385860 0.108214 0.036 Uiso 1 1 calc R U . . .
C13 C 0.05914(12) 0.2373(5) 0.0394(3) 0.0345(8) Uani 1 1 d . . . . .
H13A H 0.067218 0.306776 0.004661 0.041 Uiso 1 1 calc R U . . .
C14 C 0.06444(12) 0.0866(5) 0.0298(3) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.076311 0.052683 -0.011518 0.040 Uiso 1 1 calc R U . . .
C15A C 0.05201(11) -0.0148(4) 0.0821(3) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.055345 -0.117262 0.076315 0.035 Uiso 1 1 calc R U . . .
C16 C 0.03449(10) 0.0394(4) 0.1433(2) 0.0232(7) Uani 1 1 d . . . . .
C17 C 0.01790(10) -0.0586(3) 0.1992(2) 0.0213(6) Uani 1 1 d . . . . .
C18 C 0.01929(11) -0.2148(3) 0.1993(3) 0.0271(7) Uani 1 1 d . . . . .
H18A H 0.032823 -0.265858 0.166106 0.033 Uiso 1 1 calc R U . . .
C19 C 0.000000 -0.2920(5) 0.250000 0.0313(12) Uani 1 2 d S T P . .
H19A H 0.000000 -0.396160 0.249999 0.038 Uiso 1 2 calc R U P . .
N4 N 0.19169(10) 0.2216(4) 0.3097(2) 0.0393(8) Uani 1 1 d D U . . .
O4 O 0.2683(7) 0.208(3) 0.382(2) 0.058(3) Uani 0.5 1 d . . P C 1
C20 C 0.2299(3) 0.1415(11) 0.3524(6) 0.0410(14) Uani 0.5 1 d . . P C 1
H20 H 0.228609 0.038577 0.360309 0.049 Uiso 0.5 1 calc R U P C 1
C21 C 0.1891(4) 0.3826(11) 0.3007(9) 0.102(4) Uani 0.5 1 d D . P C 1
H21A H 0.167571 0.409301 0.237737 0.153 Uiso 0.5 1 calc R U P C 1
H21B H 0.217714 0.421653 0.310516 0.153 Uiso 0.5 1 calc R U P C 1
H21C H 0.180457 0.423849 0.347713 0.153 Uiso 0.5 1 calc R U P C 1
C22 C 0.1487(3) 0.1358(13) 0.2810(8) 0.0554(17) Uani 0.5 1 d . . P C 1
H22A H 0.131070 0.146635 0.213318 0.083 Uiso 0.5 1 calc R U P C 1
H22B H 0.132567 0.174608 0.315080 0.083 Uiso 0.5 1 calc R U P C 1
H22C H 0.155175 0.031741 0.296223 0.083 Uiso 0.5 1 calc R U P C 1
C22' C 0.1452(2) 0.2520(13) 0.2840(7) 0.0554(17) Uani 0.5 1 d D . P C 2
H22D H 0.136556 0.341758 0.246209 0.083 Uiso 0.5 1 calc R U P C 2
H22E H 0.140716 0.264891 0.341123 0.083 Uiso 0.5 1 calc R U P C 2
H22F H 0.127532 0.169551 0.247612 0.083 Uiso 0.5 1 calc R U P C 2
C21' C 0.1998(4) 0.238(2) 0.2213(7) 0.102(4) Uani 0.5 1 d D U P C 2
H21D H 0.176496 0.189123 0.168468 0.153 Uiso 0.5 1 calc R U P C 2
H21E H 0.227905 0.193955 0.232244 0.153 Uiso 0.5 1 calc R U P C 2
H21F H 0.200234 0.342847 0.206828 0.153 Uiso 0.5 1 calc R U P C 2
C20' C 0.2242(3) 0.2231(10) 0.3889(6) 0.0410(14) Uani 0.5 1 d . . P C 2
H20' H 0.218830 0.241915 0.442409 0.049 Uiso 0.5 1 calc R U P C 2
O4' O 0.2623(7) 0.202(3) 0.402(2) 0.058(3) Uani 0.5 1 d . . P C 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 99.20(13) . 2 ?
O1 Zn1 N3 130.40(7) . . ?
O1 Zn1 N3 130.40(7) 2 . ?
O1 Zn1 N2 97.37(11) . . ?
O1 Zn1 N2 100.39(11) 2 . ?
N3 Zn1 N2 76.23(7) . . ?
O1 Zn1 N2 100.39(11) . 2 ?
O1 Zn1 N2 97.37(11) 2 2 ?
N3 Zn1 N2 76.23(7) . 2 ?
N2 Zn1 N2 152.45(15) . 2 ?
C3 N1 C2 120.0(3) . . ?
C3 N1 H1A 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C1 O1 Zn1 114.0(2) . . ?
C5 C2 N1 124.5(3) . . ?
C5 C2 C1 120.1(3) . . ?
N1 C2 C1 115.4(3) . . ?
C12 N2 C16 118.5(3) . . ?
C12 N2 Zn1 126.4(2) . . ?
C16 N2 Zn1 115.1(2) . . ?
C17 N3 C17 121.7(4) 2 . ?
C17 N3 Zn1 119.17(19) 2 . ?
C17 N3 Zn1 119.17(19) . . ?
O2 C1 O1 125.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 115.7(3) . . ?
O3 C3 N1 122.7(4) . . ?
O3 C3 C4 122.1(4) . . ?
N1 C3 C4 115.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 133.7(5) . . ?
C2 C5 C6A 124.8(4) . . ?
C2 C5 H5A 113.2 . . ?
C6 C5 H5A 113.2 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 121.3(5) . . ?
C11 C6 C5 118.3(5) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C8 104.3(6) . 7_566 ?
C9 C8 C8 96.5(7) . 7_566 ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C8 H8A 68.8 7_566 . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C6 C11 H11A 120.0 . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C5 125.2(4) . . ?
C11A C6A C5 114.6(4) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7B 120.0 . . ?
C8A C7A H7B 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A C21' 110.4(6) . 6_566 ?
C7A C8A C21' 93.2(6) . 6_566 ?
C9A C8A H8B 120.0 . . ?
C7A C8A H8B 120.0 . . ?
C21' C8A H8B 66.1 6_566 . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9B 120.0 . . ?
C8A C9A H9B 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C11A C10A H10B 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C6A C11A H11B 120.0 . . ?
N2 C12 C13 122.7(3) . . ?
N2 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C15A 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15A C14 H14 120.2 . . ?
C14 C15A C16 118.8(3) . . ?
C14 C15A H15 120.6 . . ?
C16 C15A H15 120.6 . . ?
N2 C16 C15A 121.7(3) . . ?
N2 C16 C17 114.7(3) . . ?
C15A C16 C17 123.6(3) . . ?
N3 C17 C18 120.6(3) . . ?
N3 C17 C16 114.7(3) . . ?
C18 C17 C16 124.6(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C18 C19 C18 120.4(4) 2 . ?
C18 C19 H19A 119.8 2 . ?
C18 C19 H19A 119.8 . . ?
C20 N4 C21 125.1(7) . . ?
C20' N4 C22' 130.6(7) . . ?
C20' N4 C21' 118.3(7) . . ?
C22' N4 C21' 108.2(7) . . ?
C20 N4 C22 116.6(6) . . ?
C21 N4 C22 117.9(7) . . ?
O4 C20 N4 120.3(15) . . ?
O4 C20 H20 119.8 . . ?
N4 C20 H20 119.8 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C22' H22D 109.5 . . ?
N4 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N4 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N4 C21' C8A 165.4(15) . 6_565 ?
N4 C21' H21D 109.5 . . ?
C8A C21' H21D 66.6 6_565 . ?
N4 C21' H21E 109.5 . . ?
C8A C21' H21E 61.3 6_565 . ?
H21D C21' H21E 109.5 . . ?
N4 C21' H21F 109.5 . . ?
C8A C21' H21F 84.8 6_565 . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O4' C20' N4 125.2(17) . . ?
O4' C20' H20' 117.4 . . ?
N4 C20' H20' 117.4 . . ?
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 1.975(2) . ?
Zn1 O1 1.975(2) 2 ?
Zn1 N3 2.063(4) . ?
Zn1 N2 2.164(3) . ?
Zn1 N2 2.164(3) 2 ?
N1 C3 1.359(5) . ?
N1 C2 1.420(4) . ?
N1 H1A 0.8600 . ?
O1 C1 1.263(4) . ?
O2 C1 1.239(4) . ?
C2 C5 1.332(5) . ?
C2 C1 1.517(5) . ?
O3 C3 1.213(5) . ?
N2 C12 1.339(4) . ?
N2 C16 1.352(4) . ?
N3 C17 1.336(4) 2 ?
N3 C17 1.336(4) . ?
C3 C4 1.512(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.498(6) . ?
C5 C6A 1.509(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C8 1.976(12) 7_566 ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7B 0.9300 . ?
C8A C9A 1.3900 . ?
C8A C21' 1.920(11) 6_566 ?
C8A H8B 0.9300 . ?
C9A C10A 1.3900 . ?
C9A H9B 0.9300 . ?
C10A C11A 1.3900 . ?
C10A H10B 0.9300 . ?
C11A H11B 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(6) . ?
C13 H13A 0.9300 . ?
C14 C15A 1.385(5) . ?
C14 H14 0.9300 . ?
C15A C16 1.388(5) . ?
C15A H15 0.9300 . ?
C16 C17 1.486(5) . ?
C17 C18 1.395(4) . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
N4 C20' 1.240(9) . ?
N4 C20 1.358(9) . ?
N4 C21 1.442(9) . ?
N4 C22' 1.446(7) . ?
N4 C21' 1.504(8) . ?
N4 C22 1.510(10) . ?
O4 C20 1.30(2) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C20' O4' 1.21(2) . ?
C20' H20' 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
C3 N1 C2 C5 125.5(4) . . . . ?
C3 N1 C2 C1 -57.5(5) . . . . ?
Zn1 O1 C1 O2 -0.9(5) . . . . ?
Zn1 O1 C1 C2 177.0(2) . . . . ?
C5 C2 C1 O2 154.2(3) . . . . ?
N1 C2 C1 O2 -23.0(5) . . . . ?
C5 C2 C1 O1 -23.8(5) . . . . ?
N1 C2 C1 O1 159.0(3) . . . . ?
C2 N1 C3 O3 -11.4(6) . . . . ?
C2 N1 C3 C4 168.2(4) . . . . ?
N1 C2 C5 C6 7.2(7) . . . . ?
C1 C2 C5 C6 -169.7(5) . . . . ?
N1 C2 C5 C6A -13.4(6) . . . . ?
C1 C2 C5 C6A 169.7(4) . . . . ?
C2 C5 C6 C7 36.7(7) . . . . ?
C2 C5 C6 C11 -136.3(5) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C8 -172.9(6) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C8 -106.4(8) . . . 7_566 ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C8 C9 C10 110.7(7) 7_566 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C5 C6 C11 C10 173.2(6) . . . . ?
C2 C5 C6A C7A 25.0(7) . . . . ?
C2 C5 C6A C11A -150.8(4) . . . . ?
C11A C6A C7A C8A 0.0 . . . . ?
C5 C6A C7A C8A -175.6(6) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C6A C7A C8A C21' 115.8(6) . . . 6_566 ?
C7A C8A C9A C10A 0.0 . . . . ?
C21' C8A C9A C10A -106.4(5) 6_566 . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C6A 0.0 . . . . ?
C7A C6A C11A C10A 0.0 . . . . ?
C5 C6A C11A C10A 176.0(5) . . . . ?
C16 N2 C12 C13 -0.1(5) . . . . ?
Zn1 N2 C12 C13 -178.3(3) . . . . ?
N2 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15A 0.2(5) . . . . ?
C13 C14 C15A C16 -0.1(5) . . . . ?
C12 N2 C16 C15A 0.2(5) . . . . ?
Zn1 N2 C16 C15A 178.6(2) . . . . ?
C12 N2 C16 C17 -176.9(3) . . . . ?
Zn1 N2 C16 C17 1.5(3) . . . . ?
C14 C15A C16 N2 -0.1(5) . . . . ?
C14 C15A C16 C17 176.8(3) . . . . ?
C17 N3 C17 C18 -1.4(2) 2 . . . ?
Zn1 N3 C17 C18 178.6(2) . . . . ?
C17 N3 C17 C16 177.4(3) 2 . . . ?
Zn1 N3 C17 C16 -2.6(3) . . . . ?
N2 C16 C17 N3 0.6(4) . . . . ?
C15A C16 C17 N3 -176.5(3) . . . . ?
N2 C16 C17 C18 179.3(3) . . . . ?
C15A C16 C17 C18 2.2(5) . . . . ?
N3 C17 C18 C19 2.7(4) . . . . ?
C16 C17 C18 C19 -175.9(3) . . . . ?
C17 C18 C19 C18 -1.3(2) . . . 2 ?
C21 N4 C20 O4 -5.6(19) . . . . ?
C22 N4 C20 O4 -177.6(17) . . . . ?
C20' N4 C21' C8A 80(5) . . . 6_565 ?
C22' N4 C21' C8A -117(5) . . . 6_565 ?
C22' N4 C20' O4' -176.6(18) . . . . ?
C21' N4 C20' O4' -18(2) . . . . ?
