#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:04 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248022.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_7248022
loop_
_publ_author_name
'Kim, Gyeongmin'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Construction and catalytic effects of solvent- and metal(ii)-dependent
 products: the process of transformation of 0D structures into 3D
 structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_page_last               925
_journal_paper_doi               10.1039/D3CE01298K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C33 H34 N6 O11 Zn'
_chemical_formula_weight         756.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.513(4)
_cell_length_b                   14.247(3)
_cell_length_c                   14.249(3)
_cell_measurement_reflns_used    52899
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     3279.8(14)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15401
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.689
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       rod
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7852
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0332
_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)+(0.0490P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                7182
_reflns_number_total             7852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01298k2.cif
_cod_data_source_block           Zn_3D
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248022--7248026.cif.
;
_cod_original_cell_volume        3279.9(13)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7248022
_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_min   0.819
_shelx_estimated_absorpt_t_max   0.977
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'
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 0.34837(2) 0.21526(2) 0.15596(2) 0.02591(10) Uani 1 1 d . . . . .
C2 C 0.3961(2) 0.1816(3) 0.8137(3) 0.0327(7) Uani 1 1 d . . . . .
H2A H 0.382281 0.177427 0.874043 0.039 Uiso 1 1 calc R U . . .
H2B H 0.386297 0.119845 0.780986 0.039 Uiso 1 1 calc R U . . .
N1 N 0.48366(18) 0.2055(2) 0.8456(2) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.3396(2) 0.2527(3) 0.7408(3) 0.0355(8) Uani 1 1 d . . . . .
H3A H 0.282914 0.245069 0.737252 0.043 Uiso 1 1 calc R U . . .
H3B H 0.358127 0.316473 0.764449 0.043 Uiso 1 1 calc R U . . .
O4 O 0.34176(19) 0.23801(17) 0.6430(2) 0.0316(5) Uani 1 1 d . . . . .
C5 C 0.3045(2) 0.3012(2) 0.5674(3) 0.0269(7) Uani 1 1 d . . . . .
C6 C 0.2605(2) 0.3788(3) 0.5740(3) 0.0327(8) Uani 1 1 d . . . . .
H6 H 0.252954 0.391428 0.634547 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2267(2) 0.4394(3) 0.4900(3) 0.0356(8) Uani 1 1 d . . . . .
H7 H 0.198308 0.493557 0.496158 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2343(2) 0.4215(2) 0.3998(3) 0.0318(7) Uani 1 1 d . . . . .
H8 H 0.210712 0.462556 0.344434 0.038 Uiso 1 1 calc R U . . .
C9 C 0.27760(19) 0.3409(2) 0.3902(2) 0.0254(6) Uani 1 1 d . . . . .
C10 C 0.31459(19) 0.2797(2) 0.4756(3) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.3587(2) 0.2011(2) 0.4622(3) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.384287 0.159742 0.516749 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3642(2) 0.1852(3) 0.3715(3) 0.0274(7) Uani 1 1 d . . . . .
H12 H 0.394166 0.132665 0.364917 0.033 Uiso 1 1 calc R U . . .
N13 N 0.32777(18) 0.2426(2) 0.2884(2) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.2862(2) 0.3170(3) 0.2991(3) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.260996 0.356031 0.242294 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5198(2) 0.1837(3) 0.7716(3) 0.0294(7) Uani 1 1 d . . . . .
H15A H 0.476403 0.184134 0.702891 0.035 Uiso 1 1 calc R U . . .
H15B H 0.544389 0.120904 0.784821 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5855(2) 0.2554(3) 0.7782(3) 0.0329(8) Uani 1 1 d . . . . .
H16A H 0.625079 0.262130 0.848669 0.040 Uiso 1 1 calc R U . . .
H16B H 0.615666 0.236209 0.736015 0.040 Uiso 1 1 calc R U . . .
O17 O 0.54265(15) 0.34190(18) 0.7420(2) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.5845(2) 0.4235(3) 0.7663(3) 0.0285(7) Uani 1 1 d . . . . .
C19 C 0.6689(2) 0.4340(3) 0.8104(3) 0.0339(8) Uani 1 1 d . . . . .
H19 H 0.703496 0.380963 0.827488 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7036(2) 0.5251(3) 0.8299(3) 0.0358(8) Uani 1 1 d . . . . .
H20 H 0.761443 0.531327 0.859370 0.043 Uiso 1 1 calc R U . . .
C21 C 0.6564(2) 0.6038(3) 0.8076(3) 0.0329(7) Uani 1 1 d . . . . .
H21 H 0.680977 0.663555 0.822172 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5690(2) 0.5941(3) 0.7619(3) 0.0277(7) Uani 1 1 d . . . . .
C23 C 0.5330(2) 0.5044(2) 0.7418(3) 0.0261(6) Uani 1 1 d . . . . .
C24 C 0.4464(2) 0.4977(2) 0.6970(3) 0.0312(7) Uani 1 1 d . . . . .
H24 H 0.420639 0.438573 0.682608 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4000(2) 0.5772(3) 0.6745(3) 0.0314(7) Uani 1 1 d . . . . .
H25 H 0.342101 0.571084 0.644572 0.038 Uiso 1 1 calc R U . . .
N26 N 0.43272(18) 0.6654(2) 0.6931(2) 0.0271(6) Uani 1 1 d . . . . .
C27 C 0.5150(2) 0.6718(2) 0.7363(3) 0.0273(7) Uani 1 1 d . . . . .
H27 H 0.538576 0.732094 0.750715 0.033 Uiso 1 1 calc R U . . .
C28 C 0.5331(2) 0.1653(2) 0.9455(3) 0.0324(7) Uani 1 1 d . . . . .
H28A H 0.587930 0.148787 0.947298 0.039 Uiso 1 1 calc R U . . .
H28B H 0.506495 0.107363 0.954533 0.039 Uiso 1 1 calc R U . . .
C29 C 0.5432(2) 0.2311(2) 1.0329(3) 0.0308(7) Uani 1 1 d . . . . .
H29A H 0.488993 0.255384 1.026333 0.037 Uiso 1 1 calc R U . . .
H29B H 0.567224 0.197145 1.097502 0.037 Uiso 1 1 calc R U . . .
O30 O 0.59665(16) 0.30814(19) 1.0320(2) 0.0359(6) Uani 1 1 d . . . . .
C31 C 0.5679(2) 0.3975(3) 1.0152(3) 0.0286(7) Uani 1 1 d . . . . .
C32 C 0.4862(2) 0.4244(3) 0.9736(3) 0.0323(7) Uani 1 1 d . . . . .
H32 H 0.444332 0.378649 0.951595 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4652(2) 0.5202(3) 0.9640(3) 0.0378(9) Uani 1 1 d . . . . .
H33 H 0.409021 0.537230 0.936705 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5234(2) 0.5888(3) 0.9928(3) 0.0354(8) Uani 1 1 d . . . . .
H34 H 0.507743 0.652362 0.985804 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6080(2) 0.5632(2) 1.0336(3) 0.0278(7) Uani 1 1 d . . . . .
C36 C 0.6306(2) 0.4676(2) 1.0434(2) 0.0245(6) Uani 1 1 d . . . . .
C37 C 0.7156(2) 0.4464(3) 1.0813(3) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.732858 0.383408 1.087808 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7727(2) 0.5159(3) 1.1086(3) 0.0321(7) Uani 1 1 d . . . . .
H38 H 0.828996 0.499369 1.132188 0.039 Uiso 1 1 calc R U . . .
N39 N 0.75233(19) 0.6092(2) 1.1034(2) 0.0266(6) Uani 1 1 d . . . . .
C40 C 0.6725(2) 0.6301(2) 1.0665(3) 0.0293(7) Uani 1 1 d . . . . .
H40 H 0.657668 0.693824 1.061905 0.035 Uiso 1 1 calc R U . . .
N1A N 0.26942(19) 0.2960(2) -0.0235(2) 0.0317(6) Uani 1 1 d . . . . .
O2A O 0.32991(18) 0.2400(2) -0.0042(2) 0.0392(6) Uani 1 1 d . . . . .
O3A O 0.24637(16) 0.31497(19) 0.0473(2) 0.0326(5) Uani 1 1 d . . . . .
O4A O 0.2337(2) 0.3301(2) -0.1091(2) 0.0508(8) Uani 1 1 d . . . . .
N1B N 0.5559(3) -0.0222(3) 0.1168(3) 0.0504(10) Uani 1 1 d . . . . .
O2B O 0.6016(3) 0.0307(3) 0.1825(3) 0.0764(12) Uani 1 1 d . . . . .
O3B O 0.4794(2) -0.0081(2) 0.0827(3) 0.0509(8) Uani 1 1 d . . . . .
O4B O 0.5850(4) -0.0888(4) 0.0857(4) 0.107(2) Uani 1 1 d . . . . .
O1C O 0.44217(18) 0.1203(2) 0.2002(3) 0.0372(7) Uani 1 1 d . . . . .
H1C H 0.479(4) 0.118(4) 0.258(4) 0.056 Uiso 1 1 d . U . . .
H2C H 0.459(4) 0.079(4) 0.170(4) 0.056 Uiso 1 1 d . U . . .
O1D O 0.5620(2) 0.1270(3) 0.3850(3) 0.0686(11) Uani 1 1 d . . . . .
H1D H 0.568(5) 0.124(6) 0.452(6) 0.103 Uiso 1 1 d . U . . .
H2D H 0.608(5) 0.130(6) 0.387(6) 0.103 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3273 1.1646 '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
O1C Zn1 N13 104.17(14) . . ?
O1C Zn1 N39 94.01(10) . 3_444 ?
N13 Zn1 N39 93.47(12) . 3_444 ?
O1C Zn1 N26 93.03(12) . 2_564 ?
N13 Zn1 N26 88.44(11) . 2_564 ?
N39 Zn1 N26 172.02(12) 3_444 2_564 ?
O1C Zn1 O2A 101.85(13) . . ?
N13 Zn1 O2A 153.73(11) . . ?
N39 Zn1 O2A 88.25(12) 3_444 . ?
N26 Zn1 O2A 86.64(11) 2_564 . ?
O1C Zn1 O3A 158.33(12) . . ?
N13 Zn1 O3A 97.50(11) . . ?
N39 Zn1 O3A 84.37(11) 3_444 . ?
N26 Zn1 O3A 87.71(10) 2_564 . ?
O2A Zn1 O3A 56.55(10) . . ?
N1 C2 C3 112.8(3) . . ?
N1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C15 N1 C2 115.0(3) . . ?
C15 N1 C28 111.2(3) . . ?
C2 N1 C28 111.4(3) . . ?
O4 C3 C2 108.5(3) . . ?
O4 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O4 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C5 O4 C3 119.5(3) . . ?
O4 C5 C6 126.0(3) . . ?
O4 C5 C10 113.3(3) . . ?
C6 C5 C10 120.7(3) . . ?
C5 C6 C7 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.6(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C14 C9 C8 122.7(3) . . ?
C14 C9 C10 117.6(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C5 124.3(3) . . ?
C11 C10 C9 117.3(3) . . ?
C5 C10 C9 118.4(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 N13 122.9(3) . . ?
C11 C12 H12 118.6 . . ?
N13 C12 H12 118.6 . . ?
C14 N13 C12 117.9(3) . . ?
C14 N13 Zn1 123.1(3) . . ?
C12 N13 Zn1 118.8(2) . . ?
N13 C14 C9 123.9(3) . . ?
N13 C14 H14 118.0 . . ?
C9 C14 H14 118.0 . . ?
N1 C15 C16 110.1(3) . . ?
N1 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
O17 C16 C15 106.1(3) . . ?
O17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
O17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 O17 C16 119.5(3) . . ?
O17 C18 C19 126.6(3) . . ?
O17 C18 C23 113.9(3) . . ?
C19 C18 C23 119.5(3) . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 122.5(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C27 117.3(3) . . ?
C23 C22 C21 120.1(3) . . ?
C27 C22 C21 122.5(3) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 C18 121.9(3) . . ?
C22 C23 C18 119.7(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 N26 123.7(3) . . ?
C24 C25 H25 118.2 . . ?
N26 C25 H25 118.2 . . ?
C27 N26 C25 116.8(3) . . ?
C27 N26 Zn1 124.7(2) . 2_565 ?
C25 N26 Zn1 118.5(2) . 2_565 ?
N26 C27 C22 124.2(3) . . ?
N26 C27 H27 117.9 . . ?
C22 C27 H27 117.9 . . ?
N1 C28 C29 113.2(3) . . ?
N1 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
N1 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
O30 C29 C28 109.5(3) . . ?
O30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 O30 C29 121.1(3) . . ?
O30 C31 C32 126.2(3) . . ?
O30 C31 C36 114.6(3) . . ?
C32 C31 C36 119.2(3) . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 118.9(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C40 117.4(3) . . ?
C36 C35 C34 120.0(3) . . ?
C40 C35 C34 122.6(3) . . ?
C37 C36 C35 117.4(3) . . ?
C37 C36 C31 123.0(3) . . ?
C35 C36 C31 119.6(3) . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 N39 123.0(3) . . ?
C37 C38 H38 118.5 . . ?
N39 C38 H38 118.5 . . ?
C40 N39 C38 116.9(3) . . ?
C40 N39 Zn1 122.8(3) . 3_556 ?
C38 N39 Zn1 120.4(2) . 3_556 ?
N39 C40 C35 124.6(3) . . ?
N39 C40 H40 117.7 . . ?
C35 C40 H40 117.7 . . ?
O4A N1A O3A 120.9(3) . . ?
O4A N1A O2A 121.6(3) . . ?
O3A N1A O2A 117.5(3) . . ?
N1A O2A Zn1 95.9(2) . . ?
N1A O3A Zn1 90.1(2) . . ?
O2B N1B O4B 120.4(5) . . ?
O2B N1B O3B 118.9(4) . . ?
O4B N1B O3B 120.7(5) . . ?
Zn1 O1C H1C 124(4) . . ?
Zn1 O1C H2C 135(4) . . ?
H1C O1C H2C 101(5) . . ?
H1D O1D H2D 105(7) . . ?
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 O1C 2.031(3) . ?
Zn1 N13 2.091(3) . ?
Zn1 N39 2.168(3) 3_444 ?
Zn1 N26 2.179(3) 2_564 ?
Zn1 O2A 2.206(3) . ?
Zn1 O3A 2.339(3) . ?
C2 N1 1.462(5) . ?
C2 C3 1.513(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
N1 C15 1.457(4) . ?
N1 C28 1.467(4) . ?
C3 O4 1.424(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
O4 C5 1.362(4) . ?
C5 C6 1.371(5) . ?
C5 C10 1.419(5) . ?
C6 C7 1.408(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.366(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.412(5) . ?
C8 H8 0.9400 . ?
C9 C14 1.405(5) . ?
C9 C10 1.432(5) . ?
C10 C11 1.414(5) . ?
C11 C12 1.352(5) . ?
C11 H11 0.9400 . ?
C12 N13 1.376(5) . ?
C12 H12 0.9400 . ?
N13 C14 1.327(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 O17 1.432(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
O17 C18 1.346(5) . ?
C18 C19 1.373(5) . ?
C18 C23 1.422(5) . ?
C19 C20 1.414(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.356(6) . ?
C20 H20 0.9400 . ?
C21 C22 1.420(5) . ?
C21 H21 0.9400 . ?
C22 C23 1.405(5) . ?
C22 C27 1.410(5) . ?
C23 C24 1.404(5) . ?
C24 C25 1.358(5) . ?
C24 H24 0.9400 . ?
C25 N26 1.365(5) . ?
C25 H25 0.9400 . ?
N26 C27 1.335(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.514(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 O30 1.446(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
O30 C31 1.356(4) . ?
C31 C32 1.375(5) . ?
C31 C36 1.422(5) . ?
C32 C33 1.406(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.356(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.415(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.410(5) . ?
C35 C40 1.412(5) . ?
C36 C37 1.406(5) . ?
C37 C38 1.353(5) . ?
C37 H37 0.9400 . ?
C38 N39 1.372(5) . ?
C38 H38 0.9400 . ?
N39 C40 1.324(5) . ?
C40 H40 0.9400 . ?
N1A O4A 1.235(4) . ?
N1A O3A 1.253(4) . ?
N1A O2A 1.269(5) . ?
N1B O2B 1.228(7) . ?
N1B O4B 1.238(6) . ?
N1B O3B 1.252(5) . ?
O1C H1C 0.83(6) . ?
O1C H2C 0.85(6) . ?
O1D H1D 0.91(8) . ?
O1D H2D 0.80(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1C H1C O1D 0.83(6) 1.84(6) 2.662(5) 174(6) . yes
O1C H2C O2B 0.85(6) 2.53(6) 3.167(6) 133(5) . yes
O1C H2C O3B 0.85(6) 1.89(6) 2.723(5) 169(5) . yes
O1D H1D O4B 0.91(8) 1.88(8) 2.783(6) 168(8) 2 yes
O1D H2D O4A 0.80(8) 2.25(9) 3.036(5) 168(9) 4 yes
