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#$Date: 2024-07-05 20:34:47 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063249.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_7063249
loop_
_publ_author_name
'Cao, Phuong-Lien Doan'
'Wu, Zhiyuan'
'Nalaoh, Phattananawee'
'Lindsey, Jonathan S.'
_publ_section_title
;
 Molecular designs with PEG groups for water-solubilization of sparsely
 substituted porphyrins
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11140
_journal_page_last               11152
_journal_paper_doi               10.1039/D4NJ01178C
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C52 H44 N4 O6 Zn'
_chemical_formula_sum            'C52 H44 N4 O6 Zn'
_chemical_formula_weight         886.28
_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             2024-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-30 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0085(5)
_cell_length_b                   17.5831(9)
_cell_length_c                   12.4044(7)
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.35
_cell_volume                     2171.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 and SAINT (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.351
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0964 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9116.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0334
_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)+(0.0390P)²+2.0399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0880
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj01178c2.cif
_cod_data_source_block           mo_ncsu_pn48_3_0m
_cod_depositor_comments          'Adding full bibliography for 7063249.cif.'
_cod_database_code               7063249
_shelx_shelxl_version_number     2019/1
_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   0.961
_shelx_estimated_absorpt_t_min   0.852
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Fixed Sof: C9(0.6) C10(0.6) H10(0.6) H26C(0.6) H26D(0.6) H26A(0.4) H26B(0.4)
 C21(0.4) C28(0.4) H28(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26C,H26D), C26(H26A,H26B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C13(H13), C16(H16), C18(H18), C19(H19), C20(H20)
3.c :
 C7(H7), C10(H10), C28(H28)
;
_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
Zn2 Zn 0.500000 0.500000 0.500000 0.01242(8) Uani 1 2 d S . P . .
O1 O 0.64332(14) 0.51431(7) 0.92973(10) 0.0244(3) Uani 1 1 d . . . . .
O2 O 0.47803(12) 0.38001(7) 0.59080(10) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.56730(12) 0.74920(6) 0.76048(9) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.39002(12) 0.55516(7) 0.60755(9) 0.0117(2) Uani 1 1 d . . . . .
N3 N 0.67103(12) 0.52348(7) 0.59913(10) 0.0120(2) Uani 1 1 d . . . . .
C1 C 0.79759(15) 0.49891(8) 0.58386(12) 0.0122(3) Uani 1 1 d . . . . .
C2 C 0.68098(14) 0.56198(8) 0.69556(12) 0.0132(3) Uani 1 1 d . . . . .
C3 C 0.60252(15) 0.71287(9) 0.85734(13) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.63684(17) 0.75002(10) 0.95565(14) 0.0231(3) Uani 1 1 d . . . . .
H4 H 0.632570 0.803876 0.960333 0.028 Uiso 1 1 calc R U . . .
C5 C 0.67741(17) 0.70642(11) 1.04660(14) 0.0262(4) Uani 1 1 d . . . . .
H5 H 0.702916 0.731384 1.113430 0.031 Uiso 1 1 calc R U . . .
C6 C 0.42286(17) 0.85066(9) 0.81233(14) 0.0227(3) Uani 1 1 d . . . . .
C7 C 0.32582(18) 0.87031(10) 0.85206(16) 0.0280(4) Uani 1 1 d . . . . .
H7 H 0.247961 0.886081 0.883940 0.034 Uiso 1 1 calc R U . . .
C8 C 0.54469(17) 0.82964(9) 0.76224(15) 0.0233(3) Uani 1 1 d . . . . .
H8A H 0.537296 0.849150 0.687016 0.028 Uiso 1 1 calc R U . . .
H8B H 0.623189 0.854468 0.802680 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7012(3) 0.38869(19) 0.9797(2) 0.0283(6) Uani 0.6 1 d . . P A 1
C10 C 0.7091(4) 0.3251(2) 0.9512(3) 0.0418(9) Uani 0.6 1 d . . P A 1
H10 H 0.715515 0.273797 0.928260 0.050 Uiso 0.6 1 calc R U P A 1
C11 C 0.64504(16) 0.59184(9) 0.94403(13) 0.0186(3) Uani 1 1 d . . . . .
C12 C 0.68180(17) 0.62786(11) 1.04285(13) 0.0237(3) Uani 1 1 d . . . . .
H12 H 0.709200 0.599080 1.106055 0.028 Uiso 1 1 calc R U . . .
C13 C 0.32814(15) 0.62887(8) 0.74799(12) 0.0142(3) Uani 1 1 d . . . . .
H13 H 0.334257 0.657817 0.812964 0.017 Uiso 1 1 calc R U . . .
C14 C 0.57329(15) 0.59405(8) 0.74390(11) 0.0131(3) Uani 1 1 d . . . . .
C15 C 0.25477(14) 0.56871(8) 0.59290(11) 0.0122(3) Uani 1 1 d . . . . .
C16 C 0.21486(15) 0.61449(8) 0.68117(12) 0.0140(3) Uani 1 1 d . . . . .
H16 H 0.126550 0.631254 0.690585 0.017 Uiso 1 1 calc R U . . .
C17 C 0.60623(14) 0.63360(9) 0.85015(12) 0.0150(3) Uani 1 1 d . . . . .
C18 C 0.89130(15) 0.52320(9) 0.67332(12) 0.0154(3) Uani 1 1 d . . . . .
H18 H 0.985077 0.513325 0.682522 0.018 Uiso 1 1 calc R U . . .
C19 C 0.81976(15) 0.56286(9) 0.74173(12) 0.0164(3) Uani 1 1 d . . . . .
H19 H 0.854189 0.586676 0.807471 0.020 Uiso 1 1 calc R U . . .
C20 C 0.83150(14) 0.45647(8) 0.49548(12) 0.0126(3) Uani 1 1 d . . . . .
H20 H 0.923513 0.443231 0.495406 0.015 Uiso 1 1 calc R U . . .
C22 C 0.4877(2) 0.31055(11) 0.52984(18) 0.0374(5) Uani 1 1 d . . . . .
H22A H 0.574478 0.307827 0.498109 0.045 Uiso 1 1 calc R U . . .
H22B H 0.413647 0.306925 0.470834 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4773(3) 0.24789(13) 0.6127(2) 0.0519(6) Uani 1 1 d . . . . .
H23A H 0.519737 0.200332 0.590314 0.062 Uiso 1 1 calc R U . . .
H23B H 0.382565 0.237506 0.624128 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5542(2) 0.28136(13) 0.71438(19) 0.0442(6) Uani 1 1 d . . . . .
H24A H 0.514927 0.264213 0.780384 0.053 Uiso 1 1 calc R U . . .
H24B H 0.649938 0.266349 0.719812 0.053 Uiso 1 1 calc R U . . .
C25 C 0.5389(2) 0.36679(12) 0.69971(18) 0.0395(5) Uani 1 1 d . . . . .
H25A H 0.481379 0.387719 0.752979 0.047 Uiso 1 1 calc R U . . .
H25B H 0.627789 0.391867 0.710694 0.047 Uiso 1 1 calc R U . . .
C26 C 0.69301(18) 0.46817(11) 1.01948(14) 0.0256(4) Uani 1 1 d . . . . .
H26C H 0.631842 0.470936 1.077306 0.031 Uiso 0.6 1 calc R U P A 1
H26D H 0.782935 0.486066 1.049493 0.031 Uiso 0.6 1 calc R U P A 1
H26A H 0.675420 0.413792 1.002917 0.031 Uiso 0.4 1 calc R U P A -2
H26B H 0.648298 0.481841 1.084447 0.031 Uiso 0.4 1 calc R U P A -2
C27 C 0.43788(14) 0.59158(8) 0.70115(11) 0.0122(3) Uani 1 1 d . . . . .
C21 C 0.8402(5) 0.4822(3) 1.0392(4) 0.0361(11) Uani 0.4 1 d . . P A -2
C28 C 0.9564(6) 0.4947(4) 1.0541(5) 0.0507(17) Uani 0.4 1 d . . P A -2
H28 H 1.050007 0.504773 1.066050 0.061 Uiso 0.4 1 calc R U P A -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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.0780
-1.00 0.00 1.00 0.0430
0.00 -1.00 -1.00 0.0660
0.00 1.00 1.00 0.0170
0.00 -1.00 1.00 0.0260
0.00 1.00 -1.00 0.0320
1.00 1.00 1.00 0.0860
1.00 -1.00 -1.00 0.1020
1.00 0.00 -1.00 0.1120
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
O2 Zn2 O2 180.0 . 3_666 ?
N2 Zn2 O2 91.70(4) 3_666 3_666 ?
N2 Zn2 O2 88.30(4) . 3_666 ?
N2 Zn2 O2 88.30(4) 3_666 . ?
N2 Zn2 O2 91.70(4) . . ?
N2 Zn2 N2 180.00(5) 3_666 . ?
N3 Zn2 O2 90.34(5) 3_666 3_666 ?
N3 Zn2 O2 89.66(5) 3_666 . ?
N3 Zn2 O2 90.34(5) . . ?
N3 Zn2 O2 89.66(5) . 3_666 ?
N3 Zn2 N2 90.86(5) . 3_666 ?
N3 Zn2 N2 89.14(5) . . ?
N3 Zn2 N2 89.14(5) 3_666 3_666 ?
N3 Zn2 N2 90.86(5) 3_666 . ?
N3 Zn2 N3 180.0 . 3_666 ?
C11 O1 C26 117.68(13) . . ?
C22 O2 Zn2 118.74(10) . . ?
C25 O2 Zn2 121.87(11) . . ?
C25 O2 C22 108.03(15) . . ?
C3 O4 C8 118.17(13) . . ?
C15 N2 Zn2 125.66(9) . . ?
C15 N2 C27 106.74(12) . . ?
C27 N2 Zn2 127.32(10) . . ?
C1 N3 Zn2 125.64(10) . . ?
C1 N3 C2 106.85(12) . . ?
C2 N3 Zn2 127.40(10) . . ?
N3 C1 C18 109.80(13) . . ?
N3 C1 C20 125.35(13) . . ?
C20 C1 C18 124.84(14) . . ?
N3 C2 C14 125.48(13) . . ?
N3 C2 C19 109.47(13) . . ?
C14 C2 C19 125.03(13) . . ?
O4 C3 C4 124.41(15) . . ?
O4 C3 C17 114.43(13) . . ?
C4 C3 C17 121.12(15) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.49(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.0 . . ?
C12 C5 C4 122.08(15) . . ?
C12 C5 H5 119.0 . . ?
C7 C6 C8 177.59(18) . . ?
C6 C7 H7 180.0 . . ?
O4 C8 C6 113.18(14) . . ?
O4 C8 H8A 108.9 . . ?
O4 C8 H8B 108.9 . . ?
C6 C8 H8A 108.9 . . ?
C6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C26 178.1(3) . . ?
C9 C10 H10 180.0 . . ?
O1 C11 C12 124.20(15) . . ?
O1 C11 C17 114.49(13) . . ?
C12 C11 C17 121.31(15) . . ?
C5 C12 C11 118.44(16) . . ?
C5 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C16 C13 H13 126.6 . . ?
C16 C13 C27 106.89(13) . . ?
C27 C13 H13 126.6 . . ?
C2 C14 C17 116.89(13) . . ?
C2 C14 C27 125.40(13) . . ?
C27 C14 C17 117.71(13) . . ?
N2 C15 C16 109.94(12) . . ?
N2 C15 C20 125.01(13) . 3_666 ?
C20 C15 C16 125.03(13) 3_666 . ?
C13 C16 C15 106.74(13) . . ?
C13 C16 H16 126.6 . . ?
C15 C16 H16 126.6 . . ?
C3 C17 C11 118.53(14) . . ?
C3 C17 C14 120.97(14) . . ?
C11 C17 C14 120.48(14) . . ?
C1 C18 H18 126.6 . . ?
C19 C18 C1 106.85(13) . . ?
C19 C18 H18 126.6 . . ?
C2 C19 H19 126.5 . . ?
C18 C19 C2 107.01(13) . . ?
C18 C19 H19 126.5 . . ?
C1 C20 C15 127.27(13) . 3_666 ?
C1 C20 H20 116.4 . . ?
C15 C20 H20 116.4 3_666 . ?
O2 C22 H22A 110.9 . . ?
O2 C22 H22B 110.9 . . ?
O2 C22 C23 104.27(17) . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C22 C23 C24 102.50(18) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C23 C24 H24A 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 C23 104.23(18) . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
O2 C25 C24 107.41(19) . . ?
O2 C25 H25A 110.2 . . ?
O2 C25 H25B 110.2 . . ?
C24 C25 H25A 110.2 . . ?
C24 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
O1 C26 C9 107.60(16) . . ?
O1 C26 H26C 110.2 . . ?
O1 C26 H26D 110.2 . . ?
O1 C26 H26A 110.3 . . ?
O1 C26 H26B 110.3 . . ?
O1 C26 C21 107.2(2) . . ?
C9 C26 H26C 110.2 . . ?
C9 C26 H26D 110.2 . . ?
H26C C26 H26D 108.5 . . ?
H26A C26 H26B 108.5 . . ?
C21 C26 H26A 110.3 . . ?
C21 C26 H26B 110.3 . . ?
N2 C27 C13 109.68(12) . . ?
N2 C27 C14 125.18(13) . . ?
C14 C27 C13 125.12(13) . . ?
C28 C21 C26 178.7(6) . . ?
C21 C28 H28 180.0 . . ?
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
Zn2 O2 2.4122(12) 3_666 ?
Zn2 O2 2.4121(12) . ?
Zn2 N2 2.0562(12) 3_666 ?
Zn2 N2 2.0562(12) . ?
Zn2 N3 2.0466(12) 3_666 ?
Zn2 N3 2.0466(12) . ?
O1 C11 1.375(2) . ?
O1 C26 1.4261(19) . ?
O2 C22 1.445(2) . ?
O2 C25 1.444(2) . ?
O4 C3 1.3751(19) . ?
O4 C8 1.4329(18) . ?
N2 C15 1.3684(18) . ?
N2 C27 1.3694(18) . ?
N3 C1 1.3694(19) . ?
N3 C2 1.3693(18) . ?
C1 C18 1.444(2) . ?
C1 C20 1.396(2) . ?
C2 C14 1.403(2) . ?
C2 C19 1.448(2) . ?
C3 C4 1.395(2) . ?
C3 C17 1.397(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C12 1.383(3) . ?
C6 C7 1.184(3) . ?
C6 C8 1.470(2) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.178(5) . ?
C9 C26 1.487(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 C17 1.398(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C16 1.359(2) . ?
C13 C27 1.450(2) . ?
C14 C17 1.4973(19) . ?
C14 C27 1.405(2) . ?
C15 C16 1.4472(19) . ?
C15 C20 1.397(2) 3_666 ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.357(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.519(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C21 1.490(6) . ?
C21 C28 1.180(9) . ?
C28 H28 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
Zn2 O2 C22 C23 176.95(14) . . . . ?
Zn2 O2 C25 C24 -157.78(12) . . . . ?
Zn2 N2 C15 C16 -175.10(9) . . . . ?
Zn2 N2 C15 C20 3.6(2) . . . 3_666 ?
Zn2 N2 C27 C13 174.79(9) . . . . ?
Zn2 N2 C27 C14 -3.7(2) . . . . ?
Zn2 N3 C1 C18 -176.83(10) . . . . ?
Zn2 N3 C1 C20 2.9(2) . . . . ?
Zn2 N3 C2 C14 -1.1(2) . . . . ?
Zn2 N3 C2 C19 177.37(10) . . . . ?
O1 C11 C12 C5 -179.10(16) . . . . ?
O1 C11 C17 C3 178.83(14) . . . . ?
O1 C11 C17 C14 -2.9(2) . . . . ?
O2 C22 C23 C24 -36.9(2) . . . . ?
O4 C3 C4 C5 -176.62(15) . . . . ?
O4 C3 C17 C11 178.08(13) . . . . ?
O4 C3 C17 C14 -0.2(2) . . . . ?
N2 C15 C16 C13 0.72(16) . . . . ?
N3 C1 C18 C19 -0.36(17) . . . . ?
N3 C1 C20 C15 0.1(2) . . . 3_666 ?
N3 C2 C14 C17 179.75(13) . . . . ?
N3 C2 C14 C27 0.2(2) . . . . ?
N3 C2 C19 C18 -1.35(17) . . . . ?
C1 N3 C2 C14 -177.39(14) . . . . ?
C1 N3 C2 C19 1.10(16) . . . . ?
C1 C18 C19 C2 1.00(17) . . . . ?
C2 N3 C1 C18 -0.48(16) . . . . ?
C2 N3 C1 C20 179.29(13) . . . . ?
C2 C14 C17 C3 106.86(17) . . . . ?
C2 C14 C17 C11 -71.37(19) . . . . ?
C2 C14 C27 N2 2.4(2) . . . . ?
C2 C14 C27 C13 -175.91(14) . . . . ?
C3 O4 C8 C6 -69.21(19) . . . . ?
C3 C4 C5 C12 -1.4(3) . . . . ?
C4 C3 C17 C11 0.1(2) . . . . ?
C4 C3 C17 C14 -178.17(14) . . . . ?
C4 C5 C12 C11 0.5(3) . . . . ?
C8 O4 C3 C4 -9.7(2) . . . . ?
C8 O4 C3 C17 172.38(13) . . . . ?
C11 O1 C26 C9 -171.14(18) . . . . ?
C11 O1 C26 C21 -67.6(3) . . . . ?
C12 C11 C17 C3 -1.1(2) . . . . ?
C12 C11 C17 C14 177.16(14) . . . . ?
C14 C2 C19 C18 177.16(14) . . . . ?
C15 N2 C27 C13 0.66(16) . . . . ?
C15 N2 C27 C14 -177.87(13) . . . . ?
C16 C13 C27 N2 -0.22(16) . . . . ?
C16 C13 C27 C14 178.31(14) . . . . ?
C17 C3 C4 C5 1.1(2) . . . . ?
C17 C11 C12 C5 0.8(2) . . . . ?
C17 C14 C27 N2 -177.17(13) . . . . ?
C17 C14 C27 C13 4.5(2) . . . . ?
C18 C1 C20 C15 179.80(14) . . . 3_666 ?
C19 C2 C14 C17 1.5(2) . . . . ?
C19 C2 C14 C27 -178.08(14) . . . . ?
C20 C1 C18 C19 179.87(14) . . . . ?
C20 C15 C16 C13 -177.94(14) 3_666 . . . ?
C22 O2 C25 C24 -14.9(2) . . . . ?
C22 C23 C24 C25 27.5(2) . . . . ?
C23 C24 C25 O2 -8.8(2) . . . . ?
C25 O2 C22 C23 32.7(2) . . . . ?
C26 O1 C11 C12 -5.5(2) . . . . ?
C26 O1 C11 C17 174.54(14) . . . . ?
C27 N2 C15 C16 -0.84(16) . . . . ?
C27 N2 C15 C20 177.82(13) . . . 3_666 ?
C27 C13 C16 C15 -0.29(16) . . . . ?
C27 C14 C17 C3 -73.54(19) . . . . ?
C27 C14 C17 C11 108.22(16) . . . . ?
