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#$Date: 2024-04-05 03:05:33 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291025 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/30/7063016.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_7063016
loop_
_publ_author_name
'Saren, Dama'
'Zangrando, Ennio'
'Puschmann, Horst'
'Manna, Subal Chandra'
_publ_section_title
;
 Tridentate chelating ligand based fluorescent Zn(ii) coordination
 compounds for highly selective detection of picric acid
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4821
_journal_page_last               4830
_journal_paper_doi               10.1039/D3NJ05089K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C34 H26 N10 O2 Zn2'
_chemical_formula_sum            'C34 H26 N10 O2 Zn2'
_chemical_formula_weight         737.39
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                110.720(4)
_cell_angle_beta                 98.140(3)
_cell_angle_gamma                91.539(4)
_cell_formula_units_Z            4
_cell_length_a                   11.3596(5)
_cell_length_b                   16.6853(8)
_cell_length_c                   17.5651(7)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.37
_cell_volume                     3071.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.31a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.366
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'fine focus'
_exptl_absorpt_coefficient_mu    1.613
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.31a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.678
_exptl_crystal_size_mid          0.482
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+0.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0933
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11157
_reflns_number_total             14148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj05089k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7063016--7063017.cif.'
_cod_original_cell_volume        3071.9(2)
_cod_database_code               7063016
_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'
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 0.37537(2) 0.10500(2) 0.25693(2) 0.01999(8) Uani 1 1 d . . . . .
Zn2 Zn 0.50168(2) 0.29174(2) 0.36244(2) 0.01739(8) Uani 1 1 d . . . . .
O1 O 0.44339(15) 0.04804(12) 0.15728(12) 0.0243(4) Uani 1 1 d . . . . .
O2 O 0.37940(14) 0.23053(11) 0.25483(11) 0.0198(4) Uani 1 1 d . . . . .
N1 N 0.34801(17) -0.01362(14) 0.26718(14) 0.0208(5) Uani 1 1 d . . . . .
N2 N 0.21567(18) 0.11825(14) 0.30719(14) 0.0222(5) Uani 1 1 d . . . . .
N3 N 0.54128(17) 0.37727(13) 0.30908(14) 0.0189(5) Uani 1 1 d . . . . .
N4 N 0.68240(17) 0.33132(14) 0.41941(13) 0.0188(5) Uani 1 1 d . . . . .
N9 N 0.52025(17) 0.16363(14) 0.34980(14) 0.0198(5) Uani 1 1 d . . . . .
N10 N 0.61587(19) 0.13447(14) 0.33686(15) 0.0245(5) Uani 1 1 d . . . . .
N11 N 0.7068(2) 0.10829(17) 0.32630(18) 0.0395(7) Uani 1 1 d . . . . .
N12 N 0.4046(2) 0.3390(2) 0.45092(16) 0.0436(8) Uani 1 1 d . . . . .
N13 N 0.31071(19) 0.36568(14) 0.45287(14) 0.0219(5) Uani 1 1 d . . . . .
N14 N 0.2183(2) 0.39095(19) 0.45916(18) 0.0470(8) Uani 1 1 d . . . . .
C1 C 0.5000(2) -0.02180(17) 0.14225(17) 0.0220(6) Uani 1 1 d . . . . .
C2 C 0.5849(2) -0.03323(18) 0.08671(17) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.593480 0.007083 0.062016 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6528(2) -0.10087(18) 0.06921(17) 0.0268(6) Uani 1 1 d . . . . .
H3 H 0.708095 -0.105189 0.033898 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6415(2) -0.16555(17) 0.10378(17) 0.0254(6) Uani 1 1 d . . . . .
C5 C 0.7156(2) -0.23465(19) 0.08684(19) 0.0322(7) Uani 1 1 d . . . . .
H5 H 0.771808 -0.237871 0.052424 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7059(3) -0.29645(19) 0.1201(2) 0.0358(8) Uani 1 1 d . . . . .
H6 H 0.756460 -0.340665 0.109657 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6199(3) -0.2928(2) 0.1696(2) 0.0400(8) Uani 1 1 d . . . . .
H7 H 0.612081 -0.335723 0.191267 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5453(3) -0.22648(19) 0.1875(2) 0.0352(7) Uani 1 1 d . . . . .
H8 H 0.488725 -0.225315 0.221282 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5542(2) -0.16051(17) 0.15500(17) 0.0245(6) Uani 1 1 d . . . . .
C10 C 0.4827(2) -0.08667(17) 0.17494(17) 0.0211(6) Uani 1 1 d . . . . .
C11 C 0.3945(2) -0.08217(17) 0.22751(17) 0.0226(6) Uani 1 1 d . . . . .
H11 H 0.369337 -0.133006 0.233103 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2605(2) -0.01945(18) 0.31844(18) 0.0244(6) Uani 1 1 d . . . . .
H12A H 0.301144 -0.017788 0.371464 0.029 Uiso 1 1 calc R U . . .
H12B H 0.211838 -0.073620 0.292180 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1822(2) 0.05375(17) 0.33092(16) 0.0211(6) Uani 1 1 d . . . . .
C14 C 0.0817(2) 0.05609(18) 0.36833(17) 0.0267(6) Uani 1 1 d . . . . .
H14 H 0.062219 0.012485 0.386902 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0113(2) 0.1240(2) 0.37753(18) 0.0313(7) Uani 1 1 d . . . . .
H15 H -0.057841 0.125566 0.400529 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0449(2) 0.1897(2) 0.35211(19) 0.0323(7) Uani 1 1 d . . . . .
H16 H -0.001405 0.235893 0.357448 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1480(2) 0.18519(19) 0.31890(18) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.172092 0.230401 0.303831 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3236(2) 0.26776(17) 0.20599(16) 0.0200(6) Uani 1 1 d . . . . .
C22 C 0.2169(2) 0.22337(19) 0.15229(17) 0.0278(6) Uani 1 1 d . . . . .
H22 H 0.193139 0.168588 0.149769 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1492(2) 0.2596(2) 0.10475(18) 0.0341(7) Uani 1 1 d . . . . .
H23 H 0.078247 0.230235 0.072330 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1850(2) 0.3413(2) 0.10380(18) 0.0323(7) Uani 1 1 d . . . . .
C25 C 0.1142(3) 0.3798(3) 0.0543(2) 0.0435(9) Uani 1 1 d . . . . .
H25 H 0.041228 0.351925 0.024092 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1509(3) 0.4560(2) 0.0503(2) 0.0456(10) Uani 1 1 d . . . . .
H26 H 0.104166 0.479631 0.016998 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2593(3) 0.4986(2) 0.09652(19) 0.0390(8) Uani 1 1 d . . . . .
H27 H 0.284575 0.550826 0.093800 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3298(3) 0.46461(19) 0.14626(18) 0.0300(7) Uani 1 1 d . . . . .
H28 H 0.401296 0.494639 0.177058 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2949(2) 0.38454(18) 0.15110(16) 0.0236(6) Uani 1 1 d . . . . .
C30 C 0.3651(2) 0.34627(17) 0.20337(16) 0.0195(6) Uani 1 1 d . . . . .
C31 C 0.4791(2) 0.38990(17) 0.24829(16) 0.0204(6) Uani 1 1 d . . . . .
H31 H 0.510746 0.431529 0.231249 0.024 Uiso 1 1 calc R U . . .
C32 C 0.6536(2) 0.43082(17) 0.34730(17) 0.0240(6) Uani 1 1 d . . . . .
H32A H 0.636674 0.487283 0.382781 0.029 Uiso 1 1 calc R U . . .
H32B H 0.693868 0.437934 0.304681 0.029 Uiso 1 1 calc R U . . .
C33 C 0.7338(2) 0.39099(16) 0.39710(16) 0.0201(5) Uani 1 1 d . . . . .
C34 C 0.8544(2) 0.41763(18) 0.42157(18) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.888294 0.458680 0.404819 0.033 Uiso 1 1 calc R U . . .
C35 C 0.9233(2) 0.38264(19) 0.47097(18) 0.0305(7) Uani 1 1 d . . . . .
H35 H 1.004293 0.399689 0.487957 0.037 Uiso 1 1 calc R U . . .
C36 C 0.8701(2) 0.32164(19) 0.49497(18) 0.0289(7) Uani 1 1 d . . . . .
H36 H 0.914547 0.297383 0.528655 0.035 Uiso 1 1 calc R U . . .
C37 C 0.7506(2) 0.29780(17) 0.46807(17) 0.0230(6) Uani 1 1 d . . . . .
H37 H 0.715146 0.256722 0.484066 0.028 Uiso 1 1 calc R U . . .
Zn3 Zn 0.99975(2) 0.60413(2) 0.25580(2) 0.01728(8) Uani 1 1 d . . . . .
Zn4 Zn 0.93098(2) 0.79325(2) 0.35384(2) 0.01772(8) Uani 1 1 d . . . . .
O3 O 0.88024(14) 0.54889(11) 0.15765(11) 0.0221(4) Uani 1 1 d . . . . .
O4 O 1.00488(14) 0.72706(11) 0.24889(11) 0.0197(4) Uani 1 1 d . . . . .
N5 N 1.02033(17) 0.48542(14) 0.26611(13) 0.0182(5) Uani 1 1 d . . . . .
N6 N 1.18348(17) 0.61508(14) 0.30248(13) 0.0186(5) Uani 1 1 d . . . . .
N7 N 0.87569(16) 0.87258(13) 0.29313(14) 0.0183(5) Uani 1 1 d . . . . .
N8 N 0.77649(17) 0.83590(14) 0.40788(14) 0.0201(5) Uani 1 1 d . . . . .
N15 N 0.90073(17) 0.66693(14) 0.34857(14) 0.0198(5) Uani 1 1 d . . . . .
N16 N 0.79713(19) 0.63689(14) 0.33534(15) 0.0243(5) Uani 1 1 d . . . . .
N17 N 0.7002(2) 0.61026(16) 0.32430(18) 0.0371(7) Uani 1 1 d . . . . .
N18 N 1.0646(2) 0.85631(18) 0.44301(16) 0.0398(7) Uani 1 1 d . . . . .
N19 N 1.1678(2) 0.86622(14) 0.44766(14) 0.0244(5) Uani 1 1 d . . . . .
N20 N 1.2703(2) 0.87741(18) 0.45682(19) 0.0450(7) Uani 1 1 d . . . . .
C41 C 1.04005(19) 0.75757(16) 0.19494(16) 0.0173(5) Uani 1 1 d . . . . .
C42 C 1.1165(2) 0.70858(17) 0.14097(17) 0.0220(6) Uani 1 1 d . . . . .
H42 H 1.134023 0.654668 0.141608 0.026 Uiso 1 1 calc R U . . .
C43 C 1.1642(2) 0.73893(18) 0.08884(17) 0.0258(6) Uani 1 1 d . . . . .
H43 H 1.215027 0.705895 0.055473 0.031 Uiso 1 1 calc R U . . .
C44 C 1.1383(2) 0.81975(18) 0.08409(17) 0.0220(6) Uani 1 1 d . . . . .
C45 C 1.1924(2) 0.8524(2) 0.03154(18) 0.0306(7) Uani 1 1 d . . . . .
H45 H 1.244846 0.819860 -0.000697 0.037 Uiso 1 1 calc R U . . .
C46 C 1.1687(3) 0.9303(2) 0.02778(19) 0.0340(7) Uani 1 1 d . . . . .
H46 H 1.204482 0.950930 -0.006846 0.041 Uiso 1 1 calc R U . . .
C47 C 1.0899(2) 0.97937(19) 0.07646(19) 0.0301(7) Uani 1 1 d . . . . .
H47 H 1.074083 1.032938 0.074151 0.036 Uiso 1 1 calc R U . . .
C48 C 1.0355(2) 0.94955(18) 0.12762(17) 0.0244(6) Uani 1 1 d . . . . .
H48 H 0.983521 0.983408 0.159206 0.029 Uiso 1 1 calc R U . . .
C49 C 1.0570(2) 0.86834(17) 0.13324(16) 0.0194(6) Uani 1 1 d . . . . .
C50 C 1.0056(2) 0.83541(16) 0.18829(16) 0.0167(5) Uani 1 1 d . . . . .
C51 C 0.9152(2) 0.88215(16) 0.23160(16) 0.0184(5) Uani 1 1 d . . . . .
H51 H 0.881995 0.923536 0.212967 0.022 Uiso 1 1 calc R U . . .
C52 C 0.7838(2) 0.92794(17) 0.32765(18) 0.0226(6) Uani 1 1 d . . . . .
H52A H 0.725227 0.931109 0.283127 0.027 Uiso 1 1 calc R U . . .
H52B H 0.820082 0.985580 0.359576 0.027 Uiso 1 1 calc R U . . .
C53 C 0.7227(2) 0.89393(17) 0.38193(16) 0.0200(6) Uani 1 1 d . . . . .
C54 C 0.6160(2) 0.92476(18) 0.40651(17) 0.0248(6) Uani 1 1 d . . . . .
H54 H 0.579791 0.965284 0.388001 0.030 Uiso 1 1 calc R U . . .
C55 C 0.5650(2) 0.89411(19) 0.45879(18) 0.0291(7) Uani 1 1 d . . . . .
H55 H 0.493492 0.913422 0.475540 0.035 Uiso 1 1 calc R U . . .
C56 C 0.6210(2) 0.83468(18) 0.48586(17) 0.0268(6) Uani 1 1 d . . . . .
H56 H 0.588429 0.813750 0.521524 0.032 Uiso 1 1 calc R U . . .
C57 C 0.7263(2) 0.80677(18) 0.45917(17) 0.0238(6) Uani 1 1 d . . . . .
H57 H 0.763921 0.766414 0.477214 0.029 Uiso 1 1 calc R U . . .
C61 C 0.8127(2) 0.47841(17) 0.14130(16) 0.0200(6) Uani 1 1 d . . . . .
C62 C 0.7035(2) 0.46606(18) 0.08459(17) 0.0240(6) Uani 1 1 d . . . . .
H62 H 0.686270 0.507200 0.061087 0.029 Uiso 1 1 calc R U . . .
C63 C 0.6250(2) 0.39651(17) 0.06428(17) 0.0233(6) Uani 1 1 d . . . . .
H63 H 0.555181 0.391288 0.027479 0.028 Uiso 1 1 calc R U . . .
C64 C 0.6465(2) 0.33136(17) 0.09780(16) 0.0213(6) Uani 1 1 d . . . . .
C65 C 0.5607(2) 0.26110(18) 0.07950(18) 0.0252(6) Uani 1 1 d . . . . .
H65 H 0.490403 0.256788 0.043431 0.030 Uiso 1 1 calc R U . . .
C66 C 0.5788(2) 0.19970(18) 0.11362(18) 0.0268(6) Uani 1 1 d . . . . .
H66 H 0.521767 0.153882 0.100758 0.032 Uiso 1 1 calc R U . . .
C67 C 0.6841(2) 0.20650(18) 0.16809(18) 0.0277(6) Uani 1 1 d . . . . .
H67 H 0.696724 0.165125 0.191902 0.033 Uiso 1 1 calc R U . . .
C68 C 0.7693(2) 0.27381(17) 0.18695(17) 0.0247(6) Uani 1 1 d . . . . .
H68 H 0.838659 0.276843 0.223371 0.030 Uiso 1 1 calc R U . . .
C69 C 0.7544(2) 0.33846(16) 0.15251(16) 0.0197(5) Uani 1 1 d . . . . .
C70 C 0.8393(2) 0.41311(16) 0.17365(16) 0.0183(5) Uani 1 1 d . . . . .
C71 C 0.9507(2) 0.41711(17) 0.22559(16) 0.0182(5) Uani 1 1 d . . . . .
H71 H 0.974447 0.365910 0.230268 0.022 Uiso 1 1 calc R U . . .
C72 C 1.1317(2) 0.47776(17) 0.31437(17) 0.0201(6) Uani 1 1 d . . . . .
H72A H 1.163011 0.423547 0.286131 0.024 Uiso 1 1 calc R U . . .
H72B H 1.116992 0.478214 0.367590 0.024 Uiso 1 1 calc R U . . .
C73 C 1.2220(2) 0.55105(16) 0.32671(15) 0.0178(5) Uani 1 1 d . . . . .
C74 C 1.3389(2) 0.55162(18) 0.36266(17) 0.0235(6) Uani 1 1 d . . . . .
H74 H 1.362648 0.507310 0.380325 0.028 Uiso 1 1 calc R U . . .
C75 C 1.4200(2) 0.61935(19) 0.37187(17) 0.0271(6) Uani 1 1 d . . . . .
H75 H 1.499192 0.620868 0.395229 0.033 Uiso 1 1 calc R U . . .
C76 C 1.3813(2) 0.68430(19) 0.34584(18) 0.0285(7) Uani 1 1 d . . . . .
H76 H 1.434373 0.729792 0.350445 0.034 Uiso 1 1 calc R U . . .
C77 C 1.2632(2) 0.68115(18) 0.31295(17) 0.0245(6) Uani 1 1 d . . . . .
H77 H 1.237187 0.726277 0.297312 0.029 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 N1 88.62(8) . . ?
O1 Zn1 N9 105.79(8) . . ?
N1 Zn1 N9 102.70(8) . . ?
O1 Zn1 O2 98.85(7) . . ?
N1 Zn1 O2 171.17(7) . . ?
N9 Zn1 O2 79.88(7) . . ?
O1 Zn1 N2 143.70(8) . . ?
N1 Zn1 N2 78.38(8) . . ?
N9 Zn1 N2 110.07(8) . . ?
O2 Zn1 N2 92.80(7) . . ?
N12 Zn2 N3 112.83(10) . . ?
N12 Zn2 O2 105.60(9) . . ?
N3 Zn2 O2 85.86(8) . . ?
N12 Zn2 N9 106.49(10) . . ?
N3 Zn2 N9 140.51(8) . . ?
O2 Zn2 N9 80.25(8) . . ?
N12 Zn2 N4 105.85(10) . . ?
N3 Zn2 N4 79.86(8) . . ?
O2 Zn2 N4 148.45(7) . . ?
N9 Zn2 N4 93.14(8) . . ?
C1 O1 Zn1 125.56(17) . . ?
C21 O2 Zn2 126.22(17) . . ?
C21 O2 Zn1 135.10(17) . . ?
Zn2 O2 Zn1 98.64(7) . . ?
C11 N1 C12 118.7(2) . . ?
C11 N1 Zn1 125.29(18) . . ?
C12 N1 Zn1 115.81(16) . . ?
C17 N2 C13 118.5(2) . . ?
C17 N2 Zn1 125.93(18) . . ?
C13 N2 Zn1 115.56(16) . . ?
C31 N3 C32 117.7(2) . . ?
C31 N3 Zn2 127.67(18) . . ?
C32 N3 Zn2 114.62(16) . . ?
C33 N4 C37 118.3(2) . . ?
C33 N4 Zn2 114.20(16) . . ?
C37 N4 Zn2 127.19(18) . . ?
N10 N9 Zn1 115.50(19) . . ?
N10 N9 Zn2 118.49(17) . . ?
Zn1 N9 Zn2 99.29(8) . . ?
N11 N10 N9 178.6(3) . . ?
N13 N12 Zn2 133.9(2) . . ?
N14 N13 N12 175.8(3) . . ?
O1 C1 C10 125.4(2) . . ?
O1 C1 C2 116.5(2) . . ?
C10 C1 C2 118.1(2) . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C9 C4 C5 120.1(3) . . ?
C9 C4 C3 119.2(2) . . ?
C5 C4 C3 120.8(3) . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.3(2) . . ?
C4 C9 C10 119.2(2) . . ?
C8 C9 C10 123.4(3) . . ?
C1 C10 C11 121.4(2) . . ?
C1 C10 C9 119.9(2) . . ?
C11 C10 C9 118.6(2) . . ?
N1 C11 C10 125.2(2) . . ?
N1 C11 H11 117.4 . . ?
C10 C11 H11 117.4 . . ?
N1 C12 C13 110.2(2) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N2 C13 C14 121.5(2) . . ?
N2 C13 C12 117.4(2) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.6(3) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N2 C17 C16 122.9(3) . . ?
N2 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
O2 C21 C30 123.6(2) . . ?
O2 C21 C22 117.5(2) . . ?
C30 C21 C22 118.9(2) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C29 C24 C23 119.3(2) . . ?
C29 C24 C25 119.2(3) . . ?
C23 C24 C25 121.4(3) . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.3(3) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 117.8(2) . . ?
C24 C29 C30 119.0(3) . . ?
C28 C29 C30 123.2(3) . . ?
C21 C30 C31 122.2(2) . . ?
C21 C30 C29 119.9(2) . . ?
C31 C30 C29 117.9(2) . . ?
N3 C31 C30 126.8(2) . . ?
N3 C31 H31 116.6 . . ?
C30 C31 H31 116.6 . . ?
N3 C32 C33 111.1(2) . . ?
N3 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N3 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N4 C33 C34 121.9(2) . . ?
N4 C33 C32 116.8(2) . . ?
C34 C33 C32 121.3(2) . . ?
C35 C34 C33 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.0(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 118.7(3) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
N4 C37 C36 122.8(3) . . ?
N4 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
O3 Zn3 N5 88.97(8) . . ?
O3 Zn3 N15 104.56(8) . . ?
N5 Zn3 N15 104.16(8) . . ?
O3 Zn3 O4 96.76(7) . . ?
N5 Zn3 O4 172.02(7) . . ?
N15 Zn3 O4 79.83(7) . . ?
O3 Zn3 N6 143.52(8) . . ?
N5 Zn3 N6 78.54(8) . . ?
N15 Zn3 N6 111.68(8) . . ?
O4 Zn3 N6 93.59(7) . . ?
N18 Zn4 N7 107.82(10) . . ?
N18 Zn4 O4 107.46(9) . . ?
N7 Zn4 O4 85.44(7) . . ?
N18 Zn4 N15 111.01(10) . . ?
N7 Zn4 N15 141.02(9) . . ?
O4 Zn4 N15 80.03(8) . . ?
N18 Zn4 N8 103.26(9) . . ?
N7 Zn4 N8 80.05(8) . . ?
O4 Zn4 N8 148.79(8) . . ?
N15 Zn4 N8 94.15(8) . . ?
C61 O3 Zn3 126.20(16) . . ?
C41 O4 Zn4 127.85(16) . . ?
C41 O4 Zn3 132.71(16) . . ?
Zn4 O4 Zn3 99.42(7) . . ?
C71 N5 C72 118.4(2) . . ?
C71 N5 Zn3 125.10(17) . . ?
C72 N5 Zn3 115.85(16) . . ?
C73 N6 C77 118.0(2) . . ?
C73 N6 Zn3 115.73(16) . . ?
C77 N6 Zn3 126.23(17) . . ?
C51 N7 C52 117.3(2) . . ?
C51 N7 Zn4 127.96(16) . . ?
C52 N7 Zn4 114.70(16) . . ?
C53 N8 C57 119.0(2) . . ?
C53 N8 Zn4 113.68(16) . . ?
C57 N8 Zn4 127.17(17) . . ?
N16 N15 Zn4 117.79(15) . . ?
N16 N15 Zn3 114.09(18) . . ?
Zn4 N15 Zn3 99.35(9) . . ?
N17 N16 N15 178.6(3) . . ?
N19 N18 Zn4 135.2(2) . . ?
N20 N19 N18 176.3(3) . . ?
O4 C41 C50 123.1(2) . . ?
O4 C41 C42 118.1(2) . . ?
C50 C41 C42 118.7(2) . . ?
C43 C42 C41 121.5(2) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 121.5(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 121.0(2) . . ?
C43 C44 C49 118.7(2) . . ?
C45 C44 C49 120.2(2) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.5(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 121.5(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 116.8(2) . . ?
C48 C49 C50 123.6(2) . . ?
C44 C49 C50 119.5(2) . . ?
C41 C50 C51 122.1(2) . . ?
C41 C50 C49 119.6(2) . . ?
C51 C50 C49 118.2(2) . . ?
N7 C51 C50 126.9(2) . . ?
N7 C51 H51 116.6 . . ?
C50 C51 H51 116.6 . . ?
N7 C52 C53 111.0(2) . . ?
N7 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
N7 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
N8 C53 C54 121.6(2) . . ?
N8 C53 C52 117.7(2) . . ?
C54 C53 C52 120.7(2) . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C56 C55 C54 119.4(2) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 C57 118.8(3) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
N8 C57 C56 122.3(2) . . ?
N8 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
O3 C61 C70 125.5(2) . . ?
O3 C61 C62 116.7(2) . . ?
C70 C61 C62 117.8(2) . . ?
C63 C62 C61 122.1(2) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C62 C63 C64 121.6(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 121.1(2) . . ?
C65 C64 C69 119.8(2) . . ?
C63 C64 C69 119.1(2) . . ?
C66 C65 C64 121.5(3) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C65 C66 C67 119.2(3) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C68 C67 C66 120.7(3) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 121.9(3) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 H68 119.0 . . ?
C68 C69 C64 116.9(2) . . ?
C68 C69 C70 123.9(2) . . ?
C64 C69 C70 119.1(2) . . ?
C61 C70 C71 121.4(2) . . ?
C61 C70 C69 120.1(2) . . ?
C71 C70 C69 118.4(2) . . ?
N5 C71 C70 125.5(2) . . ?
N5 C71 H71 117.2 . . ?
C70 C71 H71 117.2 . . ?
N5 C72 C73 110.5(2) . . ?
N5 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
N5 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
N6 C73 C74 122.3(2) . . ?
N6 C73 C72 117.2(2) . . ?
C74 C73 C72 120.5(2) . . ?
C73 C74 C75 118.9(3) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C76 C75 C74 118.9(2) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C77 C76 C75 119.3(3) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
N6 C77 C76 122.6(3) . . ?
N6 C77 H77 118.7 . . ?
C76 C77 H77 118.7 . . ?
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 O1 1.9518(18) . ?
Zn1 N1 2.069(2) . ?
Zn1 N9 2.086(2) . ?
Zn1 O2 2.1073(17) . ?
Zn1 N2 2.111(2) . ?
Zn2 N12 1.980(2) . ?
Zn2 N3 2.037(2) . ?
Zn2 O2 2.0881(18) . ?
Zn2 N9 2.089(2) . ?
Zn2 N4 2.128(2) . ?
O1 C1 1.308(3) . ?
O2 C21 1.329(3) . ?
N1 C11 1.283(3) . ?
N1 C12 1.456(3) . ?
N2 C17 1.345(3) . ?
N2 C13 1.348(3) . ?
N3 C31 1.279(3) . ?
N3 C32 1.466(3) . ?
N4 C33 1.340(3) . ?
N4 C37 1.348(3) . ?
N9 N10 1.220(3) . ?
N10 N11 1.146(3) . ?
N12 N13 1.167(3) . ?
N13 N14 1.147(3) . ?
C1 C10 1.414(4) . ?
C1 C2 1.436(3) . ?
C2 C3 1.354(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.424(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.415(4) . ?
C4 C5 1.417(4) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.459(3) . ?
C10 C11 1.442(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.501(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.390(3) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C21 C30 1.398(4) . ?
C21 C22 1.429(4) . ?
C22 C23 1.361(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.419(4) . ?
C23 H23 0.9300 . ?
C24 C29 1.415(4) . ?
C24 C25 1.429(4) . ?
C25 C26 1.356(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.394(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.418(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.457(3) . ?
C30 C31 1.444(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.502(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.387(3) . ?
C34 C35 1.377(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.371(4) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
Zn3 O3 1.9521(18) . ?
Zn3 N5 2.068(2) . ?
Zn3 N15 2.096(2) . ?
Zn3 O4 2.0968(17) . ?
Zn3 N6 2.1096(19) . ?
Zn4 N18 1.985(3) . ?
Zn4 N7 2.034(2) . ?
Zn4 O4 2.0905(18) . ?
Zn4 N15 2.094(2) . ?
Zn4 N8 2.133(2) . ?
O3 C61 1.305(3) . ?
O4 C41 1.325(3) . ?
N5 C71 1.284(3) . ?
N5 C72 1.455(3) . ?
N6 C73 1.345(3) . ?
N6 C77 1.351(3) . ?
N7 C51 1.284(3) . ?
N7 C52 1.465(3) . ?
N8 C53 1.335(3) . ?
N8 C57 1.347(3) . ?
N15 N16 1.224(3) . ?
N16 N17 1.140(3) . ?
N18 N19 1.166(3) . ?
N19 N20 1.153(3) . ?
C41 C50 1.405(3) . ?
C41 C42 1.430(3) . ?
C42 C43 1.357(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.416(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.423(4) . ?
C44 C49 1.423(3) . ?
C45 C46 1.356(4) . ?
C45 H45 0.9300 . ?
C46 C47 1.402(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.376(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.418(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.448(3) . ?
C50 C51 1.445(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.504(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.395(3) . ?
C54 C55 1.381(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.379(3) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C61 C70 1.417(3) . ?
C61 C62 1.437(3) . ?
C62 C63 1.353(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.419(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.418(4) . ?
C64 C69 1.421(3) . ?
C65 C66 1.365(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.396(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.377(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.414(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.458(3) . ?
C70 C71 1.436(3) . ?
C71 H71 0.9300 . ?
C72 C73 1.509(3) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.386(3) . ?
C74 C75 1.387(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.377(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.375(3) . ?
C76 H76 0.9300 . ?
C77 H77 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 C1 C10 27.1(4) . . . . ?
Zn1 O1 C1 C2 -154.02(19) . . . . ?
O1 C1 C2 C3 177.0(2) . . . . ?
C10 C1 C2 C3 -4.1(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C2 C3 C4 C9 2.4(4) . . . . ?
C2 C3 C4 C5 -178.1(3) . . . . ?
C9 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C6 179.5(3) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C6 C7 C8 C9 0.5(5) . . . . ?
C5 C4 C9 C8 0.0(4) . . . . ?
C3 C4 C9 C8 179.5(3) . . . . ?
C5 C4 C9 C10 177.1(2) . . . . ?
C3 C4 C9 C10 -3.5(4) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C7 C8 C9 C10 -176.7(3) . . . . ?
O1 C1 C10 C11 2.2(4) . . . . ?
C2 C1 C10 C11 -176.6(2) . . . . ?
O1 C1 C10 C9 -178.3(2) . . . . ?
C2 C1 C10 C9 2.8(4) . . . . ?
C4 C9 C10 C1 0.8(4) . . . . ?
C8 C9 C10 C1 177.7(3) . . . . ?
C4 C9 C10 C11 -179.7(2) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C12 N1 C11 C10 -179.5(2) . . . . ?
Zn1 N1 C11 C10 6.3(4) . . . . ?
C1 C10 C11 N1 -19.7(4) . . . . ?
C9 C10 C11 N1 160.9(3) . . . . ?
C11 N1 C12 C13 -156.9(2) . . . . ?
Zn1 N1 C12 C13 17.8(3) . . . . ?
C17 N2 C13 C14 -1.3(4) . . . . ?
Zn1 N2 C13 C14 177.1(2) . . . . ?
C17 N2 C13 C12 -179.0(2) . . . . ?
Zn1 N2 C13 C12 -0.5(3) . . . . ?
N1 C12 C13 N2 -11.1(3) . . . . ?
N1 C12 C13 C14 171.3(2) . . . . ?
N2 C13 C14 C15 3.3(4) . . . . ?
C12 C13 C14 C15 -179.1(3) . . . . ?
C13 C14 C15 C16 -2.4(4) . . . . ?
C14 C15 C16 C17 -0.4(4) . . . . ?
C13 N2 C17 C16 -1.6(4) . . . . ?
Zn1 N2 C17 C16 -179.9(2) . . . . ?
C15 C16 C17 N2 2.5(5) . . . . ?
Zn2 O2 C21 C30 21.7(3) . . . . ?
Zn1 O2 C21 C30 -160.92(18) . . . . ?
Zn2 O2 C21 C22 -159.73(18) . . . . ?
Zn1 O2 C21 C22 17.7(3) . . . . ?
O2 C21 C22 C23 175.0(2) . . . . ?
C30 C21 C22 C23 -6.3(4) . . . . ?
C21 C22 C23 C24 3.0(4) . . . . ?
C22 C23 C24 C29 2.0(4) . . . . ?
C22 C23 C24 C25 -179.8(3) . . . . ?
C29 C24 C25 C26 1.3(4) . . . . ?
C23 C24 C25 C26 -176.9(3) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C26 C27 C28 C29 0.8(4) . . . . ?
C23 C24 C29 C28 177.7(3) . . . . ?
C25 C24 C29 C28 -0.5(4) . . . . ?
C23 C24 C29 C30 -3.6(4) . . . . ?
C25 C24 C29 C30 178.2(2) . . . . ?
C27 C28 C29 C24 -0.5(4) . . . . ?
C27 C28 C29 C30 -179.2(2) . . . . ?
O2 C21 C30 C31 6.1(4) . . . . ?
C22 C21 C30 C31 -172.5(2) . . . . ?
O2 C21 C30 C29 -176.8(2) . . . . ?
C22 C21 C30 C29 4.6(4) . . . . ?
C24 C29 C30 C21 0.2(4) . . . . ?
C28 C29 C30 C21 178.8(2) . . . . ?
C24 C29 C30 C31 177.4(2) . . . . ?
C28 C29 C30 C31 -3.9(4) . . . . ?
C32 N3 C31 C30 -178.3(2) . . . . ?
Zn2 N3 C31 C30 0.4(4) . . . . ?
C21 C30 C31 N3 -18.5(4) . . . . ?
C29 C30 C31 N3 164.3(2) . . . . ?
C31 N3 C32 C33 -161.4(2) . . . . ?
Zn2 N3 C32 C33 19.7(3) . . . . ?
C37 N4 C33 C34 1.0(4) . . . . ?
Zn2 N4 C33 C34 -173.3(2) . . . . ?
C37 N4 C33 C32 -176.3(2) . . . . ?
Zn2 N4 C33 C32 9.4(3) . . . . ?
N3 C32 C33 N4 -19.0(3) . . . . ?
N3 C32 C33 C34 163.7(2) . . . . ?
N4 C33 C34 C35 -0.7(4) . . . . ?
C32 C33 C34 C35 176.5(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C34 C35 C36 C37 0.5(4) . . . . ?
C33 N4 C37 C36 -0.5(4) . . . . ?
Zn2 N4 C37 C36 172.9(2) . . . . ?
C35 C36 C37 N4 -0.2(4) . . . . ?
Zn4 O4 C41 C50 -16.7(3) . . . . ?
Zn3 O4 C41 C50 161.24(18) . . . . ?
Zn4 O4 C41 C42 163.41(17) . . . . ?
Zn3 O4 C41 C42 -18.6(3) . . . . ?
O4 C41 C42 C43 -174.5(2) . . . . ?
C50 C41 C42 C43 5.6(4) . . . . ?
C41 C42 C43 C44 -1.4(4) . . . . ?
C42 C43 C44 C45 177.5(3) . . . . ?
C42 C43 C44 C49 -2.3(4) . . . . ?
C43 C44 C45 C46 -179.2(3) . . . . ?
C49 C44 C45 C46 0.6(4) . . . . ?
C44 C45 C46 C47 0.1(4) . . . . ?
C45 C46 C47 C48 -0.5(4) . . . . ?
C46 C47 C48 C49 0.1(4) . . . . ?
C47 C48 C49 C44 0.6(4) . . . . ?
C47 C48 C49 C50 177.6(3) . . . . ?
C43 C44 C49 C48 178.9(2) . . . . ?
C45 C44 C49 C48 -0.9(4) . . . . ?
C43 C44 C49 C50 1.7(4) . . . . ?
C45 C44 C49 C50 -178.1(2) . . . . ?
O4 C41 C50 C51 -9.2(4) . . . . ?
C42 C41 C50 C51 170.7(2) . . . . ?
O4 C41 C50 C49 174.1(2) . . . . ?
C42 C41 C50 C49 -6.0(4) . . . . ?
C48 C49 C50 C41 -174.5(2) . . . . ?
C44 C49 C50 C41 2.5(4) . . . . ?
C48 C49 C50 C51 8.7(4) . . . . ?
C44 C49 C50 C51 -174.3(2) . . . . ?
C52 N7 C51 C50 179.6(2) . . . . ?
Zn4 N7 C51 C50 3.0(4) . . . . ?
C41 C50 C51 N7 17.1(4) . . . . ?
C49 C50 C51 N7 -166.2(2) . . . . ?
C51 N7 C52 C53 164.2(2) . . . . ?
Zn4 N7 C52 C53 -18.8(3) . . . . ?
C57 N8 C53 C54 -0.2(4) . . . . ?
Zn4 N8 C53 C54 175.7(2) . . . . ?
C57 N8 C53 C52 177.4(2) . . . . ?
Zn4 N8 C53 C52 -6.7(3) . . . . ?
N7 C52 C53 N8 16.6(3) . . . . ?
N7 C52 C53 C54 -165.8(2) . . . . ?
N8 C53 C54 C55 -0.2(4) . . . . ?
C52 C53 C54 C55 -177.7(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
C54 C55 C56 C57 -0.7(4) . . . . ?
C53 N8 C57 C56 0.1(4) . . . . ?
Zn4 N8 C57 C56 -175.2(2) . . . . ?
C55 C56 C57 N8 0.3(4) . . . . ?
Zn3 O3 C61 C70 -23.9(4) . . . . ?
Zn3 O3 C61 C62 157.20(18) . . . . ?
O3 C61 C62 C63 -178.5(2) . . . . ?
C70 C61 C62 C63 2.6(4) . . . . ?
C61 C62 C63 C64 -0.3(4) . . . . ?
C62 C63 C64 C65 176.6(3) . . . . ?
C62 C63 C64 C69 -1.4(4) . . . . ?
C63 C64 C65 C66 -177.7(3) . . . . ?
C69 C64 C65 C66 0.3(4) . . . . ?
C64 C65 C66 C67 0.3(4) . . . . ?
C65 C66 C67 C68 -0.5(4) . . . . ?
C66 C67 C68 C69 0.1(4) . . . . ?
C67 C68 C69 C64 0.5(4) . . . . ?
C67 C68 C69 C70 176.9(3) . . . . ?
C65 C64 C69 C68 -0.7(4) . . . . ?
C63 C64 C69 C68 177.4(2) . . . . ?
C65 C64 C69 C70 -177.2(2) . . . . ?
C63 C64 C69 C70 0.8(4) . . . . ?
O3 C61 C70 C71 -3.8(4) . . . . ?
C62 C61 C70 C71 175.1(2) . . . . ?
O3 C61 C70 C69 178.0(2) . . . . ?
C62 C61 C70 C69 -3.1(4) . . . . ?
C68 C69 C70 C61 -174.8(2) . . . . ?
C64 C69 C70 C61 1.4(4) . . . . ?
C68 C69 C70 C71 6.9(4) . . . . ?
C64 C69 C70 C71 -176.8(2) . . . . ?
C72 N5 C71 C70 -178.5(2) . . . . ?
Zn3 N5 C71 C70 -7.8(4) . . . . ?
C61 C70 C71 N5 20.4(4) . . . . ?
C69 C70 C71 N5 -161.4(2) . . . . ?
C71 N5 C72 C73 155.8(2) . . . . ?
Zn3 N5 C72 C73 -15.7(3) . . . . ?
C77 N6 C73 C74 1.0(4) . . . . ?
Zn3 N6 C73 C74 -176.52(19) . . . . ?
C77 N6 C73 C72 -179.9(2) . . . . ?
Zn3 N6 C73 C72 2.6(3) . . . . ?
N5 C72 C73 N6 8.4(3) . . . . ?
N5 C72 C73 C74 -172.5(2) . . . . ?
N6 C73 C74 C75 -1.9(4) . . . . ?
C72 C73 C74 C75 179.0(2) . . . . ?
C73 C74 C75 C76 0.7(4) . . . . ?
C74 C75 C76 C77 1.2(4) . . . . ?
C73 N6 C77 C76 1.1(4) . . . . ?
Zn3 N6 C77 C76 178.3(2) . . . . ?
C75 C76 C77 N6 -2.2(4) . . . . ?
