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#$Date: 2024-04-05 02:56:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 291006 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/08/1570842.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_1570842
loop_
_publ_author_name
'Jin, Kangwoo'
'Park, Nohyoon'
'Ahn, Yongdeok'
'Seo, Daeha'
'Moon, Dohyun'
'Sung, Jooyoung'
'Park, Jinhee'
_publ_section_title
;
 Solvent-induced structural transformation in a one-dimensional
 coordination polymer.
;
_journal_issue                   9
_journal_name_full               Nanoscale
_journal_page_first              4571
_journal_page_last               4577
_journal_paper_doi               10.1039/d4nr00265b
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C49 H39 N5 O15 Zn2'
_chemical_formula_sum            'C49 H39 N5 O15 Zn2'
_chemical_formula_weight         1068.59
_chemical_name_systematic        3D-DGIST-18
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-10-26 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.659(4)
_cell_length_b                   19.486(4)
_cell_length_c                   17.039(3)
_cell_measurement_reflns_used    63926
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     5230(3)
_computing_cell_refinement       'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_collection
'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_data_reduction        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material  'publCIF(Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018(Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018(Sheldrick, 2018)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22012
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 5419 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0581P)²+3.2252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                11593
_reflns_number_total             11875
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr00265b2.cif
_cod_data_source_block           Zn_sL-1_DMF_sq
_cod_depositor_comments
'Adding full bibliography for 1570840--1570842.cif.'
_cod_original_cell_volume        5230(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1570842
_shelx_shelxl_version_number     2019/3
_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   0.804
_shelx_estimated_absorpt_t_max   0.967
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 0.59710(2) 0.35478(2) 0.76447(2) 0.02110(10) Uani 1 1 d . . . . .
Zn2 Zn 0.65392(3) 0.48618(2) 0.33334(3) 0.03209(12) Uani 1 1 d . . . . .
O1A O 0.57036(18) 0.26858(16) 0.6976(2) 0.0316(6) Uani 1 1 d . . . . .
O2A O 0.4407(2) 0.31117(19) 0.6057(3) 0.0481(9) Uani 1 1 d . . . . .
O3A O 0.22133(17) 0.15584(15) 0.35422(19) 0.0278(6) Uani 1 1 d . . . . .
O4A O 0.25708(18) 0.04494(17) 0.3614(2) 0.0368(7) Uani 1 1 d . . . . .
O5A O 0.6085(2) 0.0227(2) 0.6836(2) 0.0456(9) Uani 1 1 d . . . . .
O6A O 0.5493(2) 0.0829(2) 0.3981(2) 0.0528(11) Uani 1 1 d . . . . .
N1A N 0.5807(2) 0.05359(18) 0.5420(2) 0.0266(7) Uani 1 1 d . . . . .
C1A C 0.4937(2) 0.2659(2) 0.6279(3) 0.0272(8) Uani 1 1 d . . . . .
C2A C 0.2729(2) 0.1070(2) 0.3839(2) 0.0225(7) Uani 1 1 d . . . . .
C3A C 0.4705(2) 0.2014(2) 0.5703(2) 0.0231(7) Uani 1 1 d . . . . .
C4A C 0.3856(2) 0.1858(2) 0.5039(2) 0.0231(7) Uani 1 1 d . . . . .
H4A H 0.342448 0.216569 0.493407 0.028 Uiso 1 1 calc R U . . .
C5A C 0.3649(2) 0.1252(2) 0.4536(2) 0.0225(7) Uani 1 1 d . . . . .
C6A C 0.4286(2) 0.0804(2) 0.4665(2) 0.0237(7) Uani 1 1 d . . . . .
H6A H 0.414732 0.039137 0.432863 0.028 Uiso 1 1 calc R U . . .
C7A C 0.5126(2) 0.0976(2) 0.5296(2) 0.0235(7) Uani 1 1 d . . . . .
C8A C 0.5340(2) 0.1567(2) 0.5822(3) 0.0258(7) Uani 1 1 d . . . . .
H8A H 0.591276 0.166765 0.626105 0.031 Uiso 1 1 calc R U . . .
C9A C 0.6276(2) 0.0186(2) 0.6263(3) 0.0272(8) Uani 1 1 d . . . . .
C10A C 0.7012(2) -0.0218(2) 0.6408(3) 0.0269(8) Uani 1 1 d . . . . .
C11A C 0.7222(3) -0.0211(2) 0.5728(3) 0.0292(8) Uani 1 1 d . . . . .
C12A C 0.6713(3) 0.0128(3) 0.4872(3) 0.0394(11) Uani 1 1 d . . . . .
C13A C 0.5949(3) 0.0523(3) 0.4690(3) 0.0357(10) Uani 1 1 d . . . . .
C14A C 0.7499(3) -0.0577(3) 0.7223(3) 0.0359(9) Uani 1 1 d . . . . .
H14A H 0.734585 -0.058683 0.766636 0.043 Uiso 1 1 calc R U . . .
C15A C 0.8224(3) -0.0929(3) 0.7392(3) 0.0430(11) Uani 1 1 d . . . . .
H15A H 0.855712 -0.116974 0.795295 0.052 Uiso 1 1 calc R U . . .
C16A C 0.8452(3) -0.0929(3) 0.6755(3) 0.0401(10) Uani 1 1 d . . . . .
H16A H 0.894250 -0.116474 0.688119 0.048 Uiso 1 1 calc R U . . .
C17A C 0.7953(3) -0.0574(3) 0.5903(3) 0.0383(10) Uani 1 1 d . . . . .
C18A C 0.8171(4) -0.0562(4) 0.5220(5) 0.069(2) Uani 1 1 d . . . . .
H18A H 0.867093 -0.077422 0.533670 0.082 Uiso 1 1 calc R U . . .
C19A C 0.7644(6) -0.0237(5) 0.4392(5) 0.095(3) Uani 1 1 d . . . . .
H19A H 0.777561 -0.024977 0.393154 0.114 Uiso 1 1 calc R U . . .
C20A C 0.6916(5) 0.0112(4) 0.4209(4) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.656801 0.033372 0.363492 0.087 Uiso 1 1 calc R U . . .
O1B O 0.57072(16) 0.45067(15) 0.71324(16) 0.0243(5) Uani 1 1 d . . . . .
O2B O 0.6053(3) 0.40373(19) 0.6194(2) 0.0436(8) Uani 1 1 d . . . . .
O3B O 0.6282(2) 0.5531(2) 0.4075(2) 0.0409(8) Uani 1 1 d . . . . .
O4B O 0.5465(2) 0.64492(17) 0.3438(2) 0.0334(7) Uani 1 1 d . . . . .
O5B O 0.5362(2) 0.7134(3) 0.6794(3) 0.0678(14) Uani 1 1 d . . . . .
O6B O 0.3051(2) 0.6350(3) 0.4154(3) 0.0635(14) Uani 1 1 d . . . . .
N1B N 0.4195(2) 0.6715(2) 0.5500(2) 0.0287(7) Uani 1 1 d . . . . .
C1B C 0.5764(2) 0.4515(2) 0.6402(3) 0.0275(8) Uani 1 1 d . . . . .
C2B C 0.5753(3) 0.5954(2) 0.4005(2) 0.0301(8) Uani 1 1 d . . . . .
C3B C 0.5457(2) 0.5154(2) 0.5823(2) 0.0260(8) Uani 1 1 d . . . . .
C4B C 0.5694(2) 0.5266(2) 0.5188(2) 0.0278(8) Uani 1 1 d . . . . .
H4B H 0.602128 0.493545 0.511610 0.033 Uiso 1 1 calc R U . . .
C5B C 0.5453(2) 0.5862(2) 0.4659(2) 0.0275(8) Uani 1 1 d . . . . .
C6B C 0.4964(3) 0.6356(2) 0.4756(3) 0.0302(8) Uani 1 1 d . . . . .
H6B H 0.480251 0.676243 0.440350 0.036 Uiso 1 1 calc R U . . .
C7B C 0.4722(2) 0.6233(2) 0.5385(2) 0.0277(8) Uani 1 1 d . . . . .
C8B C 0.4959(3) 0.5637(2) 0.5919(2) 0.0280(8) Uani 1 1 d . . . . .
H8B H 0.478512 0.556197 0.633727 0.034 Uiso 1 1 calc R U . . .
C9B C 0.4604(3) 0.7132(2) 0.6297(3) 0.0335(9) Uani 1 1 d . . . . .
C10B C 0.4040(3) 0.7519(2) 0.6501(3) 0.0313(8) Uani 1 1 d . . . . .
C11B C 0.3151(3) 0.7478(2) 0.5897(3) 0.0303(8) Uani 1 1 d . . . . .
C12B C 0.2776(3) 0.7083(3) 0.5082(3) 0.0390(10) Uani 1 1 d . . . . .
C13B C 0.3318(3) 0.6691(3) 0.4843(3) 0.0394(11) Uani 1 1 d . . . . .
C14B C 0.4382(3) 0.7911(3) 0.7294(3) 0.0481(12) Uani 1 1 d . . . . .
H14B H 0.497489 0.794828 0.768643 0.058 Uiso 1 1 calc R U . . .
C15B C 0.3871(4) 0.8252(4) 0.7526(4) 0.0578(16) Uani 1 1 d . . . . .
H15B H 0.412060 0.851175 0.807577 0.069 Uiso 1 1 calc R U . . .
C16B C 0.2996(4) 0.8214(3) 0.6956(4) 0.0517(14) Uani 1 1 d . . . . .
H16B H 0.264971 0.844986 0.711213 0.062 Uiso 1 1 calc R U . . .
C17B C 0.2631(3) 0.7819(3) 0.6142(3) 0.0375(10) Uani 1 1 d . . . . .
C18B C 0.1743(3) 0.7744(3) 0.5564(4) 0.0533(14) Uani 1 1 d . . . . .
H18B H 0.138897 0.796868 0.571849 0.064 Uiso 1 1 calc R U . . .
C19B C 0.1392(3) 0.7348(4) 0.4780(4) 0.0642(19) Uani 1 1 d . . . . .
H19B H 0.079922 0.729574 0.440747 0.077 Uiso 1 1 calc R U . . .
C20B C 0.1907(3) 0.7018(4) 0.4524(4) 0.0593(17) Uani 1 1 d . . . . .
H20B H 0.166066 0.675542 0.397652 0.071 Uiso 1 1 calc R U . . .
O1C O 0.5478(3) 0.4282(3) 0.3043(3) 0.0758(15) Uani 1 1 d D . . . .
N1C N 0.4550(3) 0.3846(3) 0.3391(3) 0.0518(11) Uani 1 1 d D . . . .
C1C C 0.5308(3) 0.4013(3) 0.3586(4) 0.0482(12) Uani 1 1 d D . . . .
H1C H 0.576678 0.392031 0.419248 0.058 Uiso 1 1 calc R U . . .
C2C C 0.3772(6) 0.3996(4) 0.2478(4) 0.090(3) Uani 1 1 d D . . . .
H2C1 H 0.347993 0.438479 0.253770 0.135 Uiso 1 1 calc R U . . .
H2C2 H 0.340147 0.359850 0.226717 0.135 Uiso 1 1 calc R U . . .
H2C3 H 0.392523 0.410339 0.203020 0.135 Uiso 1 1 calc R U . . .
C3C C 0.4421(4) 0.3504(4) 0.4073(4) 0.0628(18) Uani 1 1 d D . . . .
H3C1 H 0.496754 0.338839 0.462066 0.094 Uiso 1 1 calc R U . . .
H3C2 H 0.409325 0.308775 0.380305 0.094 Uiso 1 1 calc R U . . .
H3C3 H 0.411739 0.380859 0.424638 0.094 Uiso 1 1 calc R U . . .
O1D1 O 0.6864(2) 0.42088(19) 0.2625(3) 0.0482(8) Uani 0.710(11) 1 d D . P A 1
N1D1 N 0.7285(6) 0.3221(4) 0.2377(6) 0.063(2) Uani 0.710(11) 1 d D . P A 1
C1D1 C 0.6997(5) 0.3612(4) 0.2777(6) 0.052(2) Uani 0.710(11) 1 d D . P A 1
H1D1 H 0.689050 0.340904 0.320565 0.062 Uiso 0.710(11) 1 calc R U P A 1
C2D1 C 0.7417(10) 0.3499(8) 0.1666(10) 0.099(5) Uani 0.710(11) 1 d D . P A 1
H2D1 H 0.728043 0.398446 0.158313 0.149 Uiso 0.710(11) 1 calc R U P A 1
H2D2 H 0.705283 0.326036 0.108317 0.149 Uiso 0.710(11) 1 calc R U P A 1
H2D3 H 0.800580 0.343673 0.186007 0.149 Uiso 0.710(11) 1 calc R U P A 1
C3D1 C 0.7342(14) 0.2480(5) 0.2533(13) 0.134(7) Uani 0.710(11) 1 d D . P A 1
H3D1 H 0.787295 0.237200 0.310527 0.201 Uiso 0.710(11) 1 calc R U P A 1
H3D2 H 0.732106 0.224782 0.201732 0.201 Uiso 0.710(11) 1 calc R U P A 1
H3D3 H 0.687103 0.232939 0.257925 0.201 Uiso 0.710(11) 1 calc R U P A 1
O1D2 O 0.6864(2) 0.42088(19) 0.2625(3) 0.0482(8) Uani 0.290(11) 1 d D U P A 2
N1D2 N 0.7738(11) 0.3389(10) 0.2494(15) 0.072(6) Uani 0.290(11) 1 d D U P A 2
C1D2 C 0.7598(12) 0.3949(9) 0.2825(14) 0.059(4) Uani 0.290(11) 1 d D U P A 2
H1D2 H 0.808387 0.419584 0.326084 0.070 Uiso 0.290(11) 1 calc R U P A 2
C2D2 C 0.8589(13) 0.3114(19) 0.279(3) 0.137(13) Uani 0.290(11) 1 d D U P A 2
H2D4 H 0.900548 0.347963 0.306918 0.205 Uiso 0.290(11) 1 calc R U P A 2
H2D5 H 0.858009 0.292879 0.226027 0.205 Uiso 0.290(11) 1 calc R U P A 2
H2D6 H 0.873842 0.275329 0.324903 0.205 Uiso 0.290(11) 1 calc R U P A 2
C3D2 C 0.7035(14) 0.2939(15) 0.181(2) 0.092(9) Uani 0.290(11) 1 d D U P A 2
H3D4 H 0.659096 0.293105 0.194559 0.138 Uiso 0.290(11) 1 calc R U P A 2
H3D5 H 0.724831 0.247682 0.185703 0.138 Uiso 0.290(11) 1 calc R U P A 2
H3D6 H 0.680709 0.311367 0.118889 0.138 Uiso 0.290(11) 1 calc R U P A 2
O1E1 O 0.7291(3) 0.4311(3) 0.4588(3) 0.0749(14) Uani 0.537(14) 1 d D U P A 1
N1E1 N 0.8568(5) 0.4573(4) 0.5865(4) 0.091(2) Uani 0.537(14) 1 d D U P A 1
C1E1 C 0.8017(8) 0.4289(8) 0.5045(8) 0.069(3) Uani 0.537(14) 1 d D U P A 1
H1E1 H 0.826918 0.402113 0.479812 0.083 Uiso 0.537(14) 1 calc R U P A 1
C2E1 C 0.9461(8) 0.4561(11) 0.6409(11) 0.098(5) Uani 0.537(14) 1 d D U P A 1
H2E1 H 0.966010 0.410283 0.640002 0.147 Uiso 0.537(14) 1 calc R U P A 1
H2E2 H 0.965584 0.468719 0.704375 0.147 Uiso 0.537(14) 1 calc R U P A 1
H2E3 H 0.968321 0.488425 0.615827 0.147 Uiso 0.537(14) 1 calc R U P A 1
C3E1 C 0.8145(12) 0.4991(13) 0.6248(14) 0.130(7) Uani 0.537(14) 1 d D U P A 1
H3E1 H 0.787175 0.538753 0.585366 0.195 Uiso 0.537(14) 1 calc R U P A 1
H3E2 H 0.856683 0.514234 0.687210 0.195 Uiso 0.537(14) 1 calc R U P A 1
H3E3 H 0.772221 0.471220 0.626454 0.195 Uiso 0.537(14) 1 calc R U P A 1
O1E2 O 0.7291(3) 0.4311(3) 0.4588(3) 0.0749(14) Uani 0.463(14) 1 d D . P A 2
N1E2 N 0.8568(5) 0.4573(4) 0.5865(4) 0.091(2) Uani 0.463(14) 1 d D . P A 2
C1E2 C 0.7807(9) 0.4617(10) 0.5312(9) 0.094(7) Uani 0.463(14) 1 d D . P A 2
H1E2 H 0.755314 0.496141 0.546989 0.113 Uiso 0.463(14) 1 calc R U P A 2
C2E2 C 0.9203(12) 0.4977(12) 0.6686(11) 0.100(8) Uani 0.463(14) 1 d D . P A 2
H2E4 H 0.948193 0.529976 0.650078 0.151 Uiso 0.463(14) 1 calc R U P A 2
H2E5 H 0.962209 0.466984 0.715619 0.151 Uiso 0.463(14) 1 calc R U P A 2
H2E6 H 0.892023 0.522686 0.693763 0.151 Uiso 0.463(14) 1 calc R U P A 2
C3E2 C 0.9127(17) 0.4147(10) 0.563(2) 0.159(15) Uani 0.463(14) 1 d D . P A 2
H3E4 H 0.877614 0.395025 0.501739 0.239 Uiso 0.463(14) 1 calc R U P A 2
H3E5 H 0.940227 0.378228 0.608650 0.239 Uiso 0.463(14) 1 calc R U P A 2
H3E6 H 0.955455 0.444133 0.565019 0.239 Uiso 0.463(14) 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 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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
O1A Zn1 O3A 100.87(12) . 4 ?
O1A Zn1 O1B 128.65(12) . . ?
O3A Zn1 O1B 110.13(12) 4 . ?
O1A Zn1 O4B 109.28(14) . 2_565 ?
O3A Zn1 O4B 104.82(13) 4 2_565 ?
O1B Zn1 O4B 101.21(12) . 2_565 ?
O3B Zn2 O1D2 176.87(16) . . ?
O3B Zn2 O1D1 176.87(16) . . ?
O3B Zn2 O4A 90.08(14) . 3 ?
O1D1 Zn2 O4A 86.98(15) . 3 ?
O3B Zn2 O1C 89.16(19) . . ?
O1D2 Zn2 O1C 93.79(18) . . ?
O1D1 Zn2 O1C 93.79(18) . . ?
O4A Zn2 O1C 178.9(2) 3 . ?
O3B Zn2 O1E1 86.95(19) . . ?
O1D1 Zn2 O1E1 92.00(19) . . ?
O4A Zn2 O1E1 90.93(18) 3 . ?
O1C Zn2 O1E1 89.8(2) . . ?
O3B Zn2 O1E2 86.95(19) . . ?
O1D2 Zn2 O1E2 92.00(19) . . ?
O4A Zn2 O1E2 90.93(18) 3 . ?
O1C Zn2 O1E2 89.8(2) . . ?
O3B Zn2 O1B 86.27(12) . 2_564 ?
O1D1 Zn2 O1B 94.84(13) . 2_564 ?
O4A Zn2 O1B 90.63(12) 3 2_564 ?
O1C Zn2 O1B 88.56(16) . 2_564 ?
O1E1 Zn2 O1B 173.05(18) . 2_564 ?
C1A O1A Zn1 112.8(3) . . ?
C2A O3A Zn1 123.9(3) . 4_454 ?
C2A O4A Zn2 130.0(3) . 3_445 ?
C9A N1A C13A 126.3(3) . . ?
C9A N1A C7A 117.0(3) . . ?
C13A N1A C7A 116.7(3) . . ?
O2A C1A O1A 125.0(4) . . ?
O2A C1A C3A 119.7(3) . . ?
O1A C1A C3A 115.2(3) . . ?
O3A C2A O4A 127.3(3) . . ?
O3A C2A C5A 116.1(3) . . ?
O4A C2A C5A 116.6(3) . . ?
C8A C3A C4A 119.2(3) . . ?
C8A C3A C1A 120.0(3) . . ?
C4A C3A C1A 120.8(3) . . ?
C5A C4A C3A 120.2(3) . . ?
C5A C4A H4A 119.9 . . ?
C3A C4A H4A 119.9 . . ?
C4A C5A C6A 120.3(3) . . ?
C4A C5A C2A 120.5(3) . . ?
C6A C5A C2A 119.2(3) . . ?
C7A C6A C5A 119.1(3) . . ?
C7A C6A H6A 120.5 . . ?
C5A C6A H6A 120.5 . . ?
C8A C7A C6A 121.3(3) . . ?
C8A C7A N1A 118.2(3) . . ?
C6A C7A N1A 120.6(3) . . ?
C7A C8A C3A 119.9(3) . . ?
C7A C8A H8A 120.0 . . ?
C3A C8A H8A 120.0 . . ?
O5A C9A N1A 120.4(4) . . ?
O5A C9A C10A 123.2(4) . . ?
N1A C9A C10A 116.4(3) . . ?
C14A C10A C11A 120.7(4) . . ?
C14A C10A C9A 119.3(4) . . ?
C11A C10A C9A 119.9(3) . . ?
C12A C11A C10A 121.8(4) . . ?
C12A C11A C17A 119.4(4) . . ?
C10A C11A C17A 118.8(4) . . ?
C20A C12A C11A 120.8(4) . . ?
C20A C12A C13A 119.6(4) . . ?
C11A C12A C13A 119.6(3) . . ?
O6A C13A N1A 120.9(4) . . ?
O6A C13A C12A 123.2(4) . . ?
N1A C13A C12A 115.8(3) . . ?
C10A C14A C15A 119.9(4) . . ?
C10A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 121.1(4) . . ?
C16A C15A H15A 119.5 . . ?
C14A C15A H15A 119.5 . . ?
C15A C16A C17A 120.1(4) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C16A C17A C11A 119.3(4) . . ?
C16A C17A C18A 121.8(4) . . ?
C11A C17A C18A 118.9(4) . . ?
C19A C18A C17A 119.3(5) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 122.1(5) . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A H19A 118.9 . . ?
C12A C20A C19A 119.5(5) . . ?
C12A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C1B O1B Zn1 107.4(3) . . ?
C1B O1B Zn2 120.7(3) . 2_565 ?
Zn1 O1B Zn2 103.47(11) . 2_565 ?
C2B O3B Zn2 143.3(3) . . ?
C2B O4B Zn1 110.7(3) . 2_564 ?
C13B N1B C9B 126.0(3) . . ?
C13B N1B C7B 117.1(3) . . ?
C9B N1B C7B 116.7(3) . . ?
O2B C1B O1B 122.8(4) . . ?
O2B C1B C3B 121.1(3) . . ?
O1B C1B C3B 116.1(3) . . ?
O3B C2B O4B 124.8(4) . . ?
O3B C2B C5B 116.3(4) . . ?
O4B C2B C5B 118.9(4) . . ?
C4B C3B C8B 119.7(4) . . ?
C4B C3B C1B 118.3(3) . . ?
C8B C3B C1B 122.0(3) . . ?
C3B C4B C5B 120.7(4) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 120.3(3) . . ?
C4B C5B C2B 117.5(4) . . ?
C6B C5B C2B 122.2(4) . . ?
C7B C6B C5B 118.4(4) . . ?
C7B C6B H6B 120.8 . . ?
C5B C6B H6B 120.8 . . ?
C6B C7B C8B 121.8(4) . . ?
C6B C7B N1B 121.2(4) . . ?
C8B C7B N1B 117.0(3) . . ?
C3B C8B C7B 119.1(3) . . ?
C3B C8B H8B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
O5B C9B N1B 120.6(4) . . ?
O5B C9B C10B 123.4(4) . . ?
N1B C9B C10B 115.8(4) . . ?
C14B C10B C11B 119.6(4) . . ?
C14B C10B C9B 120.0(4) . . ?
C11B C10B C9B 120.4(4) . . ?
C12B C11B C10B 121.4(4) . . ?
C12B C11B C17B 119.6(4) . . ?
C10B C11B C17B 118.9(4) . . ?
C20B C12B C11B 120.7(4) . . ?
C20B C12B C13B 119.1(4) . . ?
C11B C12B C13B 120.1(4) . . ?
O6B C13B N1B 119.7(4) . . ?
O6B C13B C12B 124.4(4) . . ?
N1B C13B C12B 115.9(4) . . ?
C10B C14B C15B 121.3(5) . . ?
C10B C14B H14B 119.3 . . ?
C15B C14B H14B 119.3 . . ?
C14B C15B C16B 120.6(4) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C17B 119.2(4) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
C16B C17B C18B 120.9(4) . . ?
C16B C17B C11B 120.3(4) . . ?
C18B C17B C11B 118.8(4) . . ?
C19B C18B C17B 120.6(4) . . ?
C19B C18B H18B 119.7 . . ?
C17B C18B H18B 119.7 . . ?
C18B C19B C20B 120.8(5) . . ?
C18B C19B H19B 119.6 . . ?
C20B C19B H19B 119.6 . . ?
C12B C20B C19B 119.5(5) . . ?
C12B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C1C O1C Zn2 129.5(4) . . ?
C1C N1C C3C 121.7(5) . . ?
C1C N1C C2C 122.3(6) . . ?
C3C N1C C2C 116.0(6) . . ?
O1C C1C N1C 126.0(5) . . ?
O1C C1C H1C 117.0 . . ?
N1C C1C H1C 117.0 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
C1D1 O1D1 Zn2 124.7(5) . . ?
C1D1 N1D1 C3D1 119.2(9) . . ?
C1D1 N1D1 C2D1 120.8(8) . . ?
C3D1 N1D1 C2D1 119.2(10) . . ?
O1D1 C1D1 N1D1 123.3(9) . . ?
O1D1 C1D1 H1D1 118.4 . . ?
N1D1 C1D1 H1D1 118.4 . . ?
N1D1 C2D1 H2D1 109.5 . . ?
N1D1 C2D1 H2D2 109.5 . . ?
H2D1 C2D1 H2D2 109.5 . . ?
N1D1 C2D1 H2D3 109.5 . . ?
H2D1 C2D1 H2D3 109.5 . . ?
H2D2 C2D1 H2D3 109.5 . . ?
N1D1 C3D1 H3D1 109.5 . . ?
N1D1 C3D1 H3D2 109.5 . . ?
H3D1 C3D1 H3D2 109.5 . . ?
N1D1 C3D1 H3D3 109.5 . . ?
H3D1 C3D1 H3D3 109.5 . . ?
H3D2 C3D1 H3D3 109.5 . . ?
C1D2 O1D2 Zn2 132.6(8) . . ?
C1D2 N1D2 C2D2 125.0(17) . . ?
C1D2 N1D2 C3D2 122.0(15) . . ?
C2D2 N1D2 C3D2 113.0(16) . . ?
N1D2 C1D2 O1D2 128.5(16) . . ?
N1D2 C1D2 H1D2 115.7 . . ?
O1D2 C1D2 H1D2 115.7 . . ?
N1D2 C2D2 H2D4 109.5 . . ?
N1D2 C2D2 H2D5 109.5 . . ?
H2D4 C2D2 H2D5 109.5 . . ?
N1D2 C2D2 H2D6 109.5 . . ?
H2D4 C2D2 H2D6 109.5 . . ?
H2D5 C2D2 H2D6 109.5 . . ?
N1D2 C3D2 H3D4 109.5 . . ?
N1D2 C3D2 H3D5 109.5 . . ?
H3D4 C3D2 H3D5 109.5 . . ?
N1D2 C3D2 H3D6 109.5 . . ?
H3D4 C3D2 H3D6 109.5 . . ?
H3D5 C3D2 H3D6 109.5 . . ?
C1E1 O1E1 Zn2 127.5(7) . . ?
C1E1 N1E1 C2E1 131.2(13) . . ?
C1E1 N1E1 C3E1 113.0(11) . . ?
C2E1 N1E1 C3E1 115.8(12) . . ?
O1E1 C1E1 N1E1 131.6(15) . . ?
O1E1 C1E1 H1E1 114.2 . . ?
N1E1 C1E1 H1E1 114.2 . . ?
N1E1 C2E1 H2E1 109.5 . . ?
N1E1 C2E1 H2E2 109.5 . . ?
H2E1 C2E1 H2E2 109.5 . . ?
N1E1 C2E1 H2E3 109.5 . . ?
H2E1 C2E1 H2E3 109.5 . . ?
H2E2 C2E1 H2E3 109.5 . . ?
N1E1 C3E1 H3E1 109.5 . . ?
N1E1 C3E1 H3E2 109.5 . . ?
H3E1 C3E1 H3E2 109.5 . . ?
N1E1 C3E1 H3E3 109.5 . . ?
H3E1 C3E1 H3E3 109.5 . . ?
H3E2 C3E1 H3E3 109.5 . . ?
C1E2 O1E2 Zn2 120.2(9) . . ?
C1E2 N1E2 C2E2 134.8(14) . . ?
C1E2 N1E2 C3E2 120.6(14) . . ?
C2E2 N1E2 C3E2 102.6(13) . . ?
N1E2 C1E2 O1E2 134.5(17) . . ?
N1E2 C1E2 H1E2 112.7 . . ?
O1E2 C1E2 H1E2 112.7 . . ?
N1E2 C2E2 H2E4 109.5 . . ?
N1E2 C2E2 H2E5 109.5 . . ?
H2E4 C2E2 H2E5 109.5 . . ?
N1E2 C2E2 H2E6 109.5 . . ?
H2E4 C2E2 H2E6 109.5 . . ?
H2E5 C2E2 H2E6 109.5 . . ?
N1E2 C3E2 H3E4 109.5 . . ?
N1E2 C3E2 H3E5 109.5 . . ?
H3E4 C3E2 H3E5 109.5 . . ?
N1E2 C3E2 H3E6 109.5 . . ?
H3E4 C3E2 H3E6 109.5 . . ?
H3E5 C3E2 H3E6 109.5 . . ?
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 O1A 1.939(3) . ?
Zn1 O3A 1.989(3) 4 ?
Zn1 O1B 2.009(3) . ?
Zn1 O4B 2.022(3) 2_565 ?
Zn2 O3B 2.044(3) . ?
Zn2 O1D2 2.056(4) . ?
Zn2 O1D1 2.056(4) . ?
Zn2 O4A 2.063(3) 3 ?
Zn2 O1C 2.095(5) . ?
Zn2 O1E1 2.115(4) . ?
Zn2 O1E2 2.115(4) . ?
Zn2 O1B 2.169(3) 2_564 ?
O1A C1A 1.279(5) . ?
O2A C1A 1.225(5) . ?
O3A C2A 1.252(5) . ?
O4A C2A 1.254(5) . ?
O5A C9A 1.207(5) . ?
O6A C13A 1.198(5) . ?
N1A C9A 1.396(5) . ?
N1A C13A 1.404(5) . ?
N1A C7A 1.453(5) . ?
C1A C3A 1.509(5) . ?
C2A C5A 1.516(5) . ?
C3A C8A 1.394(5) . ?
C3A C4A 1.401(5) . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.394(5) . ?
C6A C7A 1.385(5) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.381(5) . ?
C8A H8A 0.9400 . ?
C9A C10A 1.484(5) . ?
C10A C14A 1.375(6) . ?
C10A C11A 1.409(5) . ?
C11A C12A 1.408(6) . ?
C11A C17A 1.418(6) . ?
C12A C20A 1.371(6) . ?
C12A C13A 1.498(6) . ?
C14A C15A 1.402(7) . ?
C14A H14A 0.9400 . ?
C15A C16A 1.362(7) . ?
C15A H15A 0.9400 . ?
C16A C17A 1.415(6) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.424(7) . ?
C18A C19A 1.367(9) . ?
C18A H18A 0.9400 . ?
C19A C20A 1.396(8) . ?
C19A H19A 0.9400 . ?
C20A H20A 0.9400 . ?
O1B C1B 1.305(4) . ?
O2B C1B 1.220(5) . ?
O3B C2B 1.242(6) . ?
O4B C2B 1.264(5) . ?
O5B C9B 1.198(6) . ?
O6B C13B 1.201(6) . ?
N1B C13B 1.402(6) . ?
N1B C9B 1.405(5) . ?
N1B C7B 1.448(5) . ?
C1B C3B 1.498(6) . ?
C2B C5B 1.501(5) . ?
C3B C4B 1.389(5) . ?
C3B C8B 1.392(6) . ?
C4B C5B 1.389(6) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.396(6) . ?
C6B C7B 1.390(5) . ?
C6B H6B 0.9400 . ?
C7B C8B 1.393(6) . ?
C8B H8B 0.9400 . ?
C9B C10B 1.480(6) . ?
C10B C14B 1.376(6) . ?
C10B C11B 1.410(6) . ?
C11B C12B 1.404(6) . ?
C11B C17B 1.411(6) . ?
C12B C20B 1.377(7) . ?
C12B C13B 1.488(6) . ?
C14B C15B 1.380(8) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.385(8) . ?
C15B H15B 0.9400 . ?
C16B C17B 1.401(6) . ?
C16B H16B 0.9400 . ?
C17B C18B 1.410(7) . ?
C18B C19B 1.369(7) . ?
C18B H18B 0.9400 . ?
C19B C20B 1.406(7) . ?
C19B H19B 0.9400 . ?
C20B H20B 0.9400 . ?
O1C C1C 1.244(7) . ?
N1C C1C 1.310(7) . ?
N1C C3C 1.466(6) . ?
N1C C2C 1.481(7) . ?
C1C H1C 0.9400 . ?
C2C H2C1 0.9700 . ?
C2C H2C2 0.9700 . ?
C2C H2C3 0.9700 . ?
C3C H3C1 0.9700 . ?
C3C H3C2 0.9700 . ?
C3C H3C3 0.9700 . ?
O1D1 C1D1 1.189(8) . ?
N1D1 C1D1 1.314(10) . ?
N1D1 C3D1 1.461(10) . ?
N1D1 C2D1 1.464(11) . ?
C1D1 H1D1 0.9400 . ?
C2D1 H2D1 0.9700 . ?
C2D1 H2D2 0.9700 . ?
C2D1 H2D3 0.9700 . ?
C3D1 H3D1 0.9700 . ?
C3D1 H3D2 0.9700 . ?
C3D1 H3D3 0.9700 . ?
O1D2 C1D2 1.322(16) . ?
N1D2 C1D2 1.317(17) . ?
N1D2 C2D2 1.483(13) . ?
N1D2 C3D2 1.485(13) . ?
C1D2 H1D2 0.9400 . ?
C2D2 H2D4 0.9700 . ?
C2D2 H2D5 0.9700 . ?
C2D2 H2D6 0.9700 . ?
C3D2 H3D4 0.9700 . ?
C3D2 H3D5 0.9700 . ?
C3D2 H3D6 0.9700 . ?
O1E1 C1E1 1.146(13) . ?
N1E1 C1E1 1.333(13) . ?
N1E1 C2E1 1.408(11) . ?
N1E1 C3E1 1.505(12) . ?
C1E1 H1E1 0.9400 . ?
C2E1 H2E1 0.9700 . ?
C2E1 H2E2 0.9700 . ?
C2E1 H2E3 0.9700 . ?
C3E1 H3E1 0.9700 . ?
C3E1 H3E2 0.9700 . ?
C3E1 H3E3 0.9700 . ?
O1E2 C1E2 1.237(14) . ?
N1E2 C1E2 1.215(14) . ?
N1E2 C2E2 1.485(12) . ?
N1E2 C3E2 1.541(13) . ?
C1E2 H1E2 0.9400 . ?
C2E2 H2E4 0.9700 . ?
C2E2 H2E5 0.9700 . ?
C2E2 H2E6 0.9700 . ?
C3E2 H3E4 0.9700 . ?
C3E2 H3E5 0.9700 . ?
C3E2 H3E6 0.9700 . ?
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 O1A C1A O2A -2.1(6) . . . . ?
Zn1 O1A C1A C3A 177.0(3) . . . . ?
Zn1 O3A C2A O4A 2.3(6) 4_454 . . . ?
Zn1 O3A C2A C5A -178.8(2) 4_454 . . . ?
Zn2 O4A C2A O3A -38.0(6) 3_445 . . . ?
Zn2 O4A C2A C5A 143.1(3) 3_445 . . . ?
O2A C1A C3A C8A 166.0(4) . . . . ?
O1A C1A C3A C8A -13.1(5) . . . . ?
O2A C1A C3A C4A -13.6(6) . . . . ?
O1A C1A C3A C4A 167.3(4) . . . . ?
C8A C3A C4A C5A 2.7(6) . . . . ?
C1A C3A C4A C5A -177.8(3) . . . . ?
C3A C4A C5A C6A -2.1(5) . . . . ?
C3A C4A C5A C2A 178.0(3) . . . . ?
O3A C2A C5A C4A 21.0(5) . . . . ?
O4A C2A C5A C4A -160.0(4) . . . . ?
O3A C2A C5A C6A -158.9(4) . . . . ?
O4A C2A C5A C6A 20.1(5) . . . . ?
C4A C5A C6A C7A -0.5(5) . . . . ?
C2A C5A C6A C7A 179.4(3) . . . . ?
C5A C6A C7A C8A 2.5(6) . . . . ?
C5A C6A C7A N1A -177.3(3) . . . . ?
C9A N1A C7A C8A 69.2(5) . . . . ?
C13A N1A C7A C8A -108.7(4) . . . . ?
C9A N1A C7A C6A -111.0(4) . . . . ?
C13A N1A C7A C6A 71.2(5) . . . . ?
C6A C7A C8A C3A -2.0(6) . . . . ?
N1A C7A C8A C3A 177.9(3) . . . . ?
C4A C3A C8A C7A -0.6(6) . . . . ?
C1A C3A C8A C7A 179.8(4) . . . . ?
C13A N1A C9A O5A -178.7(5) . . . . ?
C7A N1A C9A O5A 3.7(6) . . . . ?
C13A N1A C9A C10A 2.2(6) . . . . ?
C7A N1A C9A C10A -175.4(3) . . . . ?
O5A C9A C10A C14A 1.2(7) . . . . ?
N1A C9A C10A C14A -179.7(4) . . . . ?
O5A C9A C10A C11A -176.6(5) . . . . ?
N1A C9A C10A C11A 2.5(6) . . . . ?
C14A C10A C11A C12A 177.2(5) . . . . ?
C9A C10A C11A C12A -5.1(7) . . . . ?
C14A C10A C11A C17A -0.8(7) . . . . ?
C9A C10A C11A C17A 176.9(4) . . . . ?
C10A C11A C12A C20A -178.1(6) . . . . ?
C17A C11A C12A C20A -0.1(9) . . . . ?
C10A C11A C12A C13A 3.1(8) . . . . ?
C17A C11A C12A C13A -178.9(5) . . . . ?
C9A N1A C13A O6A 177.9(5) . . . . ?
C7A N1A C13A O6A -4.5(7) . . . . ?
C9A N1A C13A C12A -4.1(7) . . . . ?
C7A N1A C13A C12A 173.5(4) . . . . ?
C20A C12A C13A O6A 0.4(9) . . . . ?
C11A C12A C13A O6A 179.3(6) . . . . ?
C20A C12A C13A N1A -177.5(6) . . . . ?
C11A C12A C13A N1A 1.3(7) . . . . ?
C11A C10A C14A C15A 1.4(7) . . . . ?
C9A C10A C14A C15A -176.4(4) . . . . ?
C10A C14A C15A C16A -0.7(8) . . . . ?
C14A C15A C16A C17A -0.5(8) . . . . ?
C15A C16A C17A C11A 1.0(8) . . . . ?
C15A C16A C17A C18A -179.9(6) . . . . ?
C12A C11A C17A C16A -178.4(5) . . . . ?
C10A C11A C17A C16A -0.3(7) . . . . ?
C12A C11A C17A C18A 2.5(8) . . . . ?
C10A C11A C17A C18A -179.4(6) . . . . ?
C16A C17A C18A C19A 177.0(8) . . . . ?
C11A C17A C18A C19A -4.0(12) . . . . ?
C17A C18A C19A C20A 3.1(16) . . . . ?
C11A C12A C20A C19A -1.0(12) . . . . ?
C13A C12A C20A C19A 177.9(8) . . . . ?
C18A C19A C20A C12A -0.6(16) . . . . ?
Zn1 O1B C1B O2B -9.9(5) . . . . ?
Zn2 O1B C1B O2B 108.1(5) 2_565 . . . ?
Zn1 O1B C1B C3B 170.6(3) . . . . ?
Zn2 O1B C1B C3B -71.3(4) 2_565 . . . ?
Zn2 O3B C2B O4B -52.5(8) . . . . ?
Zn2 O3B C2B C5B 128.2(4) . . . . ?
Zn1 O4B C2B O3B 0.8(5) 2_564 . . . ?
Zn1 O4B C2B C5B -179.9(3) 2_564 . . . ?
O2B C1B C3B C4B -15.6(6) . . . . ?
O1B C1B C3B C4B 163.9(4) . . . . ?
O2B C1B C3B C8B 165.6(4) . . . . ?
O1B C1B C3B C8B -15.0(6) . . . . ?
C8B C3B C4B C5B 1.2(6) . . . . ?
C1B C3B C4B C5B -177.6(4) . . . . ?
C3B C4B C5B C6B -0.3(6) . . . . ?
C3B C4B C5B C2B 178.5(4) . . . . ?
O3B C2B C5B C4B -8.9(6) . . . . ?
O4B C2B C5B C4B 171.8(4) . . . . ?
O3B C2B C5B C6B 169.9(4) . . . . ?
O4B C2B C5B C6B -9.4(6) . . . . ?
C4B C5B C6B C7B -0.5(6) . . . . ?
C2B C5B C6B C7B -179.2(4) . . . . ?
C5B C6B C7B C8B 0.5(6) . . . . ?
C5B C6B C7B N1B -178.3(4) . . . . ?
C13B N1B C7B C6B 80.6(5) . . . . ?
C9B N1B C7B C6B -103.6(5) . . . . ?
C13B N1B C7B C8B -98.2(5) . . . . ?
C9B N1B C7B C8B 77.6(5) . . . . ?
C4B C3B C8B C7B -1.3(6) . . . . ?
C1B C3B C8B C7B 177.5(4) . . . . ?
C6B C7B C8B C3B 0.4(6) . . . . ?
N1B C7B C8B C3B 179.2(4) . . . . ?
C13B N1B C9B O5B -176.7(5) . . . . ?
C7B N1B C9B O5B 7.9(7) . . . . ?
C13B N1B C9B C10B 7.1(7) . . . . ?
C7B N1B C9B C10B -168.3(4) . . . . ?
O5B C9B C10B C14B 0.4(8) . . . . ?
N1B C9B C10B C14B 176.5(4) . . . . ?
O5B C9B C10B C11B -178.4(5) . . . . ?
N1B C9B C10B C11B -2.3(6) . . . . ?
C14B C10B C11B C12B -179.9(5) . . . . ?
C9B C10B C11B C12B -1.1(7) . . . . ?
C14B C10B C11B C17B -2.7(7) . . . . ?
C9B C10B C11B C17B 176.1(4) . . . . ?
C10B C11B C12B C20B 176.5(5) . . . . ?
C17B C11B C12B C20B -0.6(8) . . . . ?
C10B C11B C12B C13B 0.4(7) . . . . ?
C17B C11B C12B C13B -176.8(5) . . . . ?
C9B N1B C13B O6B 174.6(5) . . . . ?
C7B N1B C13B O6B -10.1(7) . . . . ?
C9B N1B C13B C12B -7.8(7) . . . . ?
C7B N1B C13B C12B 167.6(4) . . . . ?
C20B C12B C13B O6B 5.0(10) . . . . ?
C11B C12B C13B O6B -178.8(6) . . . . ?
C20B C12B C13B N1B -172.5(6) . . . . ?
C11B C12B C13B N1B 3.7(7) . . . . ?
C11B C10B C14B C15B 1.9(9) . . . . ?
C9B C10B C14B C15B -176.9(6) . . . . ?
C10B C14B C15B C16B -0.8(10) . . . . ?
C14B C15B C16B C17B 0.6(11) . . . . ?
C15B C16B C17B C18B 177.3(6) . . . . ?
C15B C16B C17B C11B -1.5(9) . . . . ?
C12B C11B C17B C16B 179.8(5) . . . . ?
C10B C11B C17B C16B 2.5(7) . . . . ?
C12B C11B C17B C18B 0.9(8) . . . . ?
C10B C11B C17B C18B -176.3(5) . . . . ?
C16B C17B C18B C19B -178.8(7) . . . . ?
C11B C17B C18B C19B 0.1(10) . . . . ?
C17B C18B C19B C20B -1.3(12) . . . . ?
C11B C12B C20B C19B -0.5(10) . . . . ?
C13B C12B C20B C19B 175.6(7) . . . . ?
C18B C19B C20B C12B 1.5(12) . . . . ?
Zn2 O1C C1C N1C 157.3(5) . . . . ?
C3C N1C C1C O1C 177.5(7) . . . . ?
C2C N1C C1C O1C -3.2(10) . . . . ?
Zn2 O1D1 C1D1 N1D1 -173.0(7) . . . . ?
C3D1 N1D1 C1D1 O1D1 -173.5(12) . . . . ?
C2D1 N1D1 C1D1 O1D1 -3.5(16) . . . . ?
C2D2 N1D2 C1D2 O1D2 -177(3) . . . . ?
C3D2 N1D2 C1D2 O1D2 -1(4) . . . . ?
Zn2 O1D2 C1D2 N1D2 157.3(18) . . . . ?
Zn2 O1E1 C1E1 N1E1 106.2(13) . . . . ?
C2E1 N1E1 C1E1 O1E1 -177.7(13) . . . . ?
C3E1 N1E1 C1E1 O1E1 1(2) . . . . ?
C2E2 N1E2 C1E2 O1E2 173.3(18) . . . . ?
C3E2 N1E2 C1E2 O1E2 12(3) . . . . ?
Zn2 O1E2 C1E2 N1E2 -123(2) . . . . ?
