#------------------------------------------------------------------------------
#$Date: 2020-06-05 14:02:31 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704369.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_7704369
loop_
_publ_author_name
'Gu, Jin-Zhong'
'Wan, Shi-Mao'
'Kirillova, Marina V.'
'Kirillov, Alexander M.'
_publ_section_title
;
 H-Bonded and metal(ii)-organic architectures assembled from an unexplored
 aromatic tricarboxylic acid: structural variety and functional
 properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7197
_journal_page_last               7209
_journal_paper_doi               10.1039/d0dt01261k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C32 H19 N3 O6 Zn'
_chemical_formula_weight         606.87
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-17 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.6863(4)
_cell_length_b                   17.2313(3)
_cell_length_c                   18.2480(3)
_cell_measurement_reflns_used    21385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      64.999
_cell_measurement_theta_min      3.616
_cell_volume                     5283.43(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21385
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.616
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.681
_exptl_transmission_factor_min   0.679
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0486
_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)+(0.0878P)²+1.8603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             8814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01261k2.cif
_cod_data_source_block           405-5Zn
_cod_depositor_comments
'Adding full bibliography for 7704363--7704371.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7704369
_shelx_shelxl_version_number     2014/7
_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   0.670
_shelx_estimated_absorpt_t_max   0.700
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
Zn1 Zn 0.33708(3) 0.07669(2) 0.06511(2) 0.03641(14) Uani 1 1 d . . . . .
Zn2 Zn 0.33927(3) 0.11495(2) 0.56520(2) 0.03809(14) Uani 1 1 d . . . . .
N1 N 0.40345(15) 0.41373(14) -0.02641(13) 0.0337(5) Uani 1 1 d . . . . .
N2 N 0.38235(16) -0.22164(14) 0.46845(13) 0.0343(5) Uani 1 1 d . . . . .
N3 N 0.24303(16) -0.00070(15) 0.01219(16) 0.0415(6) Uani 1 1 d . . . . .
N4 N 0.37029(16) 0.03773(16) -0.03083(15) 0.0397(6) Uani 1 1 d . . . . .
N5 N 0.37241(17) 0.14601(16) 0.46641(15) 0.0415(6) Uani 1 1 d . . . . .
N6 N 0.25144(17) 0.19766(15) 0.51277(18) 0.0481(7) Uani 1 1 d . . . . .
O1 O 0.30978(18) 0.18819(14) 0.03830(16) 0.0589(7) Uani 1 1 d . . . . .
O2 O 0.4401(2) 0.17820(16) 0.07941(19) 0.0838(11) Uani 1 1 d . . . . .
O3 O 0.43502(16) 0.60599(15) 0.42584(13) 0.0533(6) Uani 1 1 d . . . . .
O4 O 0.38774(19) 0.70124(14) 0.34154(14) 0.0576(7) Uani 1 1 d . . . . .
H4 H 0.3921 0.7263 0.3809 0.086 Uiso 1 1 calc R U . . .
O5 O 0.3212(2) 0.12050(15) -0.32633(15) 0.0633(8) Uani 1 1 d . . . . .
O6 O 0.41395(15) 0.19340(16) -0.34538(13) 0.0539(6) Uani 1 1 d . . . . .
O7 O 0.39892(14) 0.00583(15) 0.15660(13) 0.0464(6) Uani 1 1 d . . . . .
O8 O 0.30247(18) 0.07649(15) 0.17136(14) 0.0559(7) Uani 1 1 d . . . . .
O9 O 0.27702(14) 0.00652(13) 0.52476(14) 0.0465(5) Uani 1 1 d . . . . .
O10 O 0.40617(15) 0.00860(13) 0.57438(15) 0.0520(6) Uani 1 1 d . . . . .
O11 O 0.39035(19) -0.50658(14) 0.84504(14) 0.0576(7) Uani 1 1 d . . . . .
H11 H 0.3954 -0.5305 0.8852 0.086 Uiso 1 1 calc R U . . .
O12 O 0.41228(16) -0.40378(14) 0.92356(13) 0.0505(6) Uani 1 1 d . . . . .
C1 C 0.3784(3) 0.21637(19) 0.05428(18) 0.0495(9) Uani 1 1 d . . . . .
C2 C 0.38538(19) 0.30352(17) 0.04443(17) 0.0356(6) Uani 1 1 d . . . . .
C3 C 0.38789(19) 0.35081(17) 0.10605(17) 0.0366(6) Uani 1 1 d . . . . .
H3 H 0.3818 0.3292 0.1506 0.044 Uiso 1 1 calc R U . . .
C4 C 0.39941(17) 0.43040(16) 0.10263(16) 0.0314(6) Uani 1 1 d . . . . .
C5 C 0.40657(19) 0.45841(16) 0.03343(16) 0.0351(6) Uani 1 1 d . . . . .
H5 H 0.4139 0.5114 0.0291 0.042 Uiso 1 1 calc R U . . .
C6 C 0.39396(18) 0.33634(16) -0.02218(17) 0.0333(6) Uani 1 1 d . . . . .
C7 C 0.39212(18) 0.29149(15) -0.09196(15) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.3319(2) 0.23741(18) -0.12341(17) 0.0391(7) Uani 1 1 d . . . . .
H8 H 0.2942 0.2276 -0.0987 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3275(2) 0.19834(18) -0.19048(17) 0.0420(7) Uani 1 1 d . . . . .
H9 H 0.2864 0.1632 -0.2110 0.050 Uiso 1 1 calc R U . . .
C10 C 0.38370(19) 0.21079(17) -0.22772(17) 0.0365(6) Uani 1 1 d . . . . .
C11 C 0.3732(2) 0.1722(2) -0.30424(18) 0.0459(8) Uani 1 1 d . . . . .
C12 C 0.44445(19) 0.2639(2) -0.19627(18) 0.0419(7) Uani 1 1 d . . . . .
H12 H 0.4828 0.2727 -0.2205 0.050 Uiso 1 1 calc R U . . .
C13 C 0.44839(18) 0.30363(19) -0.12971(17) 0.0389(7) Uani 1 1 d . . . . .
H13 H 0.4893 0.3391 -0.1097 0.047 Uiso 1 1 calc R U . . .
C14 C 0.40445(17) 0.48301(17) 0.16846(16) 0.0321(6) Uani 1 1 d . . . . .
C15 C 0.4345(2) 0.45623(18) 0.24421(17) 0.0396(7) Uani 1 1 d . . . . .
H15 H 0.4523 0.4053 0.2535 0.048 Uiso 1 1 calc R U . . .
C16 C 0.4379(2) 0.50467(19) 0.30547(18) 0.0416(7) Uani 1 1 d . . . . .
H16 H 0.4584 0.4863 0.3557 0.050 Uiso 1 1 calc R U . . .
C17 C 0.41084(18) 0.58105(17) 0.29233(17) 0.0345(6) Uani 1 1 d . . . . .
C18 C 0.41305(19) 0.63022(19) 0.36013(18) 0.0385(7) Uani 1 1 d . . . . .
C19 C 0.38162(19) 0.60782(17) 0.21724(18) 0.0375(7) Uani 1 1 d . . . . .
H19 H 0.3639 0.6588 0.2079 0.045 Uiso 1 1 calc R U . . .
C20 C 0.37850(18) 0.55957(17) 0.15622(17) 0.0353(6) Uani 1 1 d . . . . .
H20 H 0.3588 0.5784 0.1061 0.042 Uiso 1 1 calc R U . . .
C21 C 0.35385(19) 0.02536(18) 0.19520(17) 0.0378(7) Uani 1 1 d . . . . .
C22 C 0.36044(18) -0.01671(16) 0.26881(16) 0.0318(6) Uani 1 1 d . . . . .
C23 C 0.42170(17) -0.06816(17) 0.30116(16) 0.0326(6) Uani 1 1 d . . . . .
H23 H 0.4620 -0.0747 0.2789 0.039 Uiso 1 1 calc R U . . .
C24 C 0.42356(18) -0.10995(16) 0.36628(16) 0.0324(6) Uani 1 1 d . . . . .
H24 H 0.4648 -0.1448 0.3874 0.039 Uiso 1 1 calc R U . . .
C25 C 0.36388(17) -0.10006(15) 0.40058(15) 0.0284(6) Uani 1 1 d . . . . .
C26 C 0.30229(18) -0.04782(17) 0.36757(16) 0.0345(6) Uani 1 1 d . . . . .
H26 H 0.2623 -0.0405 0.3900 0.041 Uiso 1 1 calc R U . . .
C27 C 0.30027(19) -0.00735(18) 0.30241(17) 0.0367(6) Uani 1 1 d . . . . .
H27 H 0.2585 0.0266 0.2804 0.044 Uiso 1 1 calc R U . . .
C28 C 0.36487(17) -0.14566(16) 0.46986(16) 0.0304(6) Uani 1 1 d . . . . .
C29 C 0.34969(17) -0.11313(16) 0.53393(16) 0.0302(6) Uani 1 1 d . . . . .
C30 C 0.34216(19) -0.02652(17) 0.54400(16) 0.0342(6) Uani 1 1 d . . . . .
C31 C 0.35185(18) -0.16054(16) 0.59570(16) 0.0340(6) Uani 1 1 d . . . . .
H31 H 0.3405 -0.1399 0.6382 0.041 Uiso 1 1 calc R U . . .
C32 C 0.37078(19) -0.23864(16) 0.59488(17) 0.0348(6) Uani 1 1 d . . . . .
C33 C 0.38556(19) -0.26596(16) 0.52894(17) 0.0367(6) Uani 1 1 d . . . . .
H33 H 0.3984 -0.3181 0.5271 0.044 Uiso 1 1 calc R U . . .
C34 C 0.37894(18) -0.28938(17) 0.66233(17) 0.0346(6) Uani 1 1 d . . . . .
C35 C 0.3569(2) -0.36704(18) 0.65289(17) 0.0382(7) Uani 1 1 d . . . . .
H35 H 0.3378 -0.3878 0.6035 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3631(2) -0.41398(17) 0.71627(18) 0.0400(7) Uani 1 1 d . . . . .
H36 H 0.3486 -0.4660 0.7090 0.048 Uiso 1 1 calc R U . . .
C37 C 0.39058(19) -0.38401(18) 0.79002(18) 0.0366(6) Uani 1 1 d . . . . .
C38 C 0.3981(2) -0.43216(18) 0.85977(18) 0.0392(7) Uani 1 1 d . . . . .
C39 C 0.4131(2) -0.30645(18) 0.80030(17) 0.0396(7) Uani 1 1 d . . . . .
H39 H 0.4319 -0.2857 0.8497 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4076(2) -0.26021(17) 0.73701(17) 0.0397(7) Uani 1 1 d . . . . .
H40 H 0.4234 -0.2086 0.7445 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1817(2) -0.0200(2) 0.0351(3) 0.0608(10) Uani 1 1 d . . . . .
H41 H 0.1754 0.0041 0.0785 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1254(3) -0.0760(3) -0.0043(4) 0.0818(15) Uani 1 1 d . . . . .
H42 H 0.0825 -0.0881 0.0129 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1338(3) -0.1118(3) -0.0668(3) 0.0850(17) Uani 1 1 d . . . . .
H43 H 0.0971 -0.1492 -0.0924 0.102 Uiso 1 1 calc R U . . .
C44 C 0.1977(3) -0.0928(2) -0.0932(3) 0.0670(12) Uani 1 1 d . . . . .
C45 C 0.2514(2) -0.03662(18) -0.0509(2) 0.0461(8) Uani 1 1 d . . . . .
C46 C 0.2110(4) -0.1255(3) -0.1602(3) 0.096(2) Uani 1 1 d . . . . .
H46 H 0.1758 -0.1627 -0.1886 0.115 Uiso 1 1 calc R U . . .
C47 C 0.2717(4) -0.1044(3) -0.1827(3) 0.0971(19) Uani 1 1 d . . . . .
H47 H 0.2777 -0.1267 -0.2269 0.117 Uiso 1 1 calc R U . . .
C48 C 0.3290(3) -0.0480(3) -0.1415(2) 0.0710(13) Uani 1 1 d . . . . .
C49 C 0.3189(2) -0.01513(19) -0.07428(19) 0.0448(8) Uani 1 1 d . . . . .
C50 C 0.3953(4) -0.0220(4) -0.1626(3) 0.0875(17) Uani 1 1 d . . . . .
H50 H 0.4044 -0.0416 -0.2066 0.105 Uiso 1 1 calc R U . . .
C51 C 0.4451(3) 0.0310(3) -0.1190(3) 0.0783(14) Uani 1 1 d . . . . .
H51 H 0.4886 0.0482 -0.1328 0.094 Uiso 1 1 calc R U . . .
C52 C 0.4315(2) 0.0602(2) -0.0530(2) 0.0546(9) Uani 1 1 d . . . . .
H52 H 0.4666 0.0968 -0.0234 0.066 Uiso 1 1 calc R U . . .
C53 C 0.4303(2) 0.1158(2) 0.4426(2) 0.0528(9) Uani 1 1 d . . . . .
H53 H 0.4638 0.0790 0.4735 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4429(3) 0.1370(3) 0.3737(3) 0.0737(13) Uani 1 1 d . . . . .
H54 H 0.4827 0.1136 0.3582 0.088 Uiso 1 1 calc R U . . .
C55 C 0.3957(4) 0.1926(4) 0.3296(3) 0.0849(17) Uani 1 1 d . . . . .
H55 H 0.4040 0.2084 0.2840 0.102 Uiso 1 1 calc R U . . .
C56 C 0.3346(3) 0.2261(3) 0.3525(2) 0.0743(14) Uani 1 1 d . . . . .
C57 C 0.3244(2) 0.1998(2) 0.4222(2) 0.0493(8) Uani 1 1 d . . . . .
C58 C 0.2807(5) 0.2840(4) 0.3110(4) 0.118(3) Uani 1 1 d . . . . .
H58 H 0.2873 0.3036 0.2658 0.142 Uiso 1 1 calc R U . . .
C59 C 0.2208(5) 0.3117(4) 0.3341(4) 0.120(3) Uani 1 1 d . . . . .
H59 H 0.1866 0.3487 0.3042 0.144 Uiso 1 1 calc R U . . .
C60 C 0.2090(3) 0.2852(2) 0.4036(3) 0.0782(16) Uani 1 1 d . . . . .
C61 C 0.2605(2) 0.22818(19) 0.4474(2) 0.0547(10) Uani 1 1 d . . . . .
C62 C 0.1475(3) 0.3102(3) 0.4307(4) 0.112(3) Uani 1 1 d . . . . .
H62 H 0.1127 0.3485 0.4041 0.134 Uiso 1 1 calc R U . . .
C63 C 0.1382(3) 0.2794(3) 0.4948(4) 0.097(2) Uani 1 1 d . . . . .
H63 H 0.0963 0.2954 0.5118 0.116 Uiso 1 1 calc R U . . .
C64 C 0.1923(2) 0.2226(2) 0.5364(3) 0.0688(12) Uani 1 1 d . . . . .
H64 H 0.1861 0.2023 0.5814 0.083 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 O7 141.65(11) . . ?
O1 Zn1 N3 113.43(11) . . ?
O7 Zn1 N3 97.92(10) . . ?
O1 Zn1 N4 102.09(10) . . ?
O7 Zn1 N4 105.35(10) . . ?
N3 Zn1 N4 78.74(11) . . ?
O1 Zn1 O8 95.98(9) . . ?
O7 Zn1 O8 61.00(9) . . ?
N3 Zn1 O8 90.34(11) . . ?
N4 Zn1 O8 161.46(10) . . ?
O1 Zn1 O2 57.48(11) . . ?
O7 Zn1 O2 98.31(10) . . ?
N3 Zn1 O2 160.03(11) . . ?
N4 Zn1 O2 85.79(12) . . ?
O8 Zn1 O2 107.72(12) . . ?
O5 Zn2 N6 95.14(12) 1_556 . ?
O5 Zn2 N5 161.36(10) 1_556 . ?
N6 Zn2 N5 78.71(12) . . ?
O5 Zn2 O10 101.90(11) 1_556 . ?
N6 Zn2 O10 156.72(11) . . ?
N5 Zn2 O10 89.43(11) . . ?
O5 Zn2 O9 98.56(10) 1_556 . ?
N6 Zn2 O9 101.75(10) . . ?
N5 Zn2 O9 99.92(10) . . ?
O10 Zn2 O9 60.32(9) . . ?
O5 Zn2 O6 60.60(10) 1_556 1_556 ?
N6 Zn2 O6 96.17(10) . 1_556 ?
N5 Zn2 O6 102.24(10) . 1_556 ?
O10 Zn2 O6 105.96(9) . 1_556 ?
O9 Zn2 O6 153.79(10) . 1_556 ?
O5 Zn2 C11 30.45(12) 1_556 1_556 ?
N6 Zn2 C11 95.18(11) . 1_556 ?
N5 Zn2 C11 131.80(12) . 1_556 ?
O10 Zn2 C11 107.56(10) . 1_556 ?
O9 Zn2 C11 127.88(11) . 1_556 ?
O6 Zn2 C11 30.20(11) 1_556 1_556 ?
C5 N1 C6 120.1(2) . . ?
C33 N2 C28 119.6(2) . . ?
C41 N3 C45 118.2(3) . . ?
C41 N3 Zn1 128.3(3) . . ?
C45 N3 Zn1 113.4(2) . . ?
C52 N4 C49 118.7(3) . . ?
C52 N4 Zn1 128.4(3) . . ?
C49 N4 Zn1 112.8(2) . . ?
C53 N5 C57 118.6(3) . . ?
C53 N5 Zn2 128.2(2) . . ?
C57 N5 Zn2 113.1(2) . . ?
C64 N6 C61 118.9(4) . . ?
C64 N6 Zn2 128.2(3) . . ?
C61 N6 Zn2 112.9(2) . . ?
C1 O1 Zn1 99.9(2) . . ?
C1 O2 Zn1 78.6(2) . . ?
C18 O4 H4 109.5 . . ?
C11 O5 Zn2 91.3(2) . 1_554 ?
C11 O6 Zn2 86.6(2) . 1_554 ?
C21 O7 Zn1 91.49(19) . . ?
C21 O8 Zn1 86.32(19) . . ?
C30 O9 Zn2 88.34(19) . . ?
C30 O10 Zn2 88.74(19) . . ?
C38 O11 H11 109.5 . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 118.4(4) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C6 119.2(3) . . ?
C3 C2 C1 118.1(3) . . ?
C6 C2 C1 122.6(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 116.0(3) . . ?
C3 C4 C14 122.6(3) . . ?
C5 C4 C14 121.5(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N1 C6 C2 120.1(3) . . ?
N1 C6 C7 115.9(2) . . ?
C2 C6 C7 124.0(3) . . ?
C13 C7 C8 117.9(3) . . ?
C13 C7 C6 121.3(3) . . ?
C8 C7 C6 120.7(3) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C12 118.6(3) . . ?
C9 C10 C11 119.2(3) . . ?
C12 C10 C11 121.9(3) . . ?
O6 C11 O5 121.2(3) . . ?
O6 C11 C10 120.2(3) . . ?
O5 C11 C10 118.5(3) . . ?
O6 C11 Zn2 63.17(18) . 1_554 ?
O5 C11 Zn2 58.22(17) . 1_554 ?
C10 C11 Zn2 173.1(2) . 1_554 ?
C13 C12 C10 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C10 C12 H12 119.6 . . ?
C12 C13 C7 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C7 C13 H13 119.5 . . ?
C20 C14 C15 118.5(3) . . ?
C20 C14 C4 121.0(3) . . ?
C15 C14 C4 120.5(3) . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C19 C17 C16 119.1(3) . . ?
C19 C17 C18 122.5(3) . . ?
C16 C17 C18 118.4(3) . . ?
O3 C18 O4 123.7(3) . . ?
O3 C18 C17 122.8(3) . . ?
O4 C18 C17 113.4(3) . . ?
C20 C19 C17 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C17 C19 H19 119.7 . . ?
C19 C20 C14 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C14 C20 H20 119.5 . . ?
O8 C21 O7 120.9(3) . . ?
O8 C21 C22 120.0(3) . . ?
O7 C21 C22 119.0(3) . . ?
C23 C22 C27 119.4(3) . . ?
C23 C22 C21 121.6(3) . . ?
C27 C22 C21 118.8(3) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 C28 120.5(3) . . ?
C26 C25 C28 120.6(2) . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
N2 C28 C29 120.8(3) . . ?
N2 C28 C25 116.1(2) . . ?
C29 C28 C25 123.1(2) . . ?
C31 C29 C28 118.8(3) . . ?
C31 C29 C30 117.7(2) . . ?
C28 C29 C30 123.0(2) . . ?
O9 C30 O10 122.6(3) . . ?
O9 C30 C29 122.0(3) . . ?
O10 C30 C29 115.4(3) . . ?
C29 C31 C32 120.6(3) . . ?
C29 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 116.7(3) . . ?
C31 C32 C34 121.7(3) . . ?
C33 C32 C34 121.6(3) . . ?
N2 C33 C32 123.6(3) . . ?
N2 C33 H33 118.2 . . ?
C32 C33 H33 118.2 . . ?
C40 C34 C35 118.2(3) . . ?
C40 C34 C32 120.8(3) . . ?
C35 C34 C32 121.0(3) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C39 119.3(3) . . ?
C36 C37 C38 122.3(3) . . ?
C39 C37 C38 118.3(3) . . ?
O12 C38 O11 124.7(3) . . ?
O12 C38 C37 122.1(3) . . ?
O11 C38 C37 113.2(3) . . ?
C40 C39 C37 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C37 C39 H39 120.0 . . ?
C39 C40 C34 121.3(3) . . ?
C39 C40 H40 119.4 . . ?
C34 C40 H40 119.4 . . ?
N3 C41 C42 121.9(4) . . ?
N3 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.9(4) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 116.9(4) . . ?
C43 C44 C46 124.7(5) . . ?
C45 C44 C46 118.5(5) . . ?
N3 C45 C44 123.1(4) . . ?
N3 C45 C49 117.2(3) . . ?
C44 C45 C49 119.7(4) . . ?
C47 C46 C44 121.7(5) . . ?
C47 C46 H46 119.1 . . ?
C44 C46 H46 119.1 . . ?
C46 C47 C48 122.4(5) . . ?
C46 C47 H47 118.8 . . ?
C48 C47 H47 118.8 . . ?
C49 C48 C50 116.7(4) . . ?
C49 C48 C47 117.9(5) . . ?
C50 C48 C47 125.5(5) . . ?
N4 C49 C48 122.4(4) . . ?
N4 C49 C45 117.9(3) . . ?
C48 C49 C45 119.8(4) . . ?
C51 C50 C48 119.9(4) . . ?
C51 C50 H50 120.0 . . ?
C48 C50 H50 120.0 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
N4 C52 C51 122.4(4) . . ?
N4 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
N5 C53 C54 123.1(4) . . ?
N5 C53 H53 118.4 . . ?
C54 C53 H53 118.4 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 120.3(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C57 117.6(4) . . ?
C55 C56 C58 125.5(5) . . ?
C57 C56 C58 116.8(6) . . ?
N5 C57 C56 121.8(4) . . ?
N5 C57 C61 117.2(3) . . ?
C56 C57 C61 121.0(4) . . ?
C59 C58 C56 122.9(6) . . ?
C59 C58 H58 118.5 . . ?
C56 C58 H58 118.5 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C62 C60 C61 116.9(5) . . ?
C62 C60 C59 124.4(5) . . ?
C61 C60 C59 118.7(6) . . ?
N6 C61 C60 122.4(4) . . ?
N6 C61 C57 118.1(3) . . ?
C60 C61 C57 119.5(4) . . ?
C63 C62 C60 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C60 C62 H62 119.7 . . ?
C62 C63 C64 119.7(5) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
N6 C64 C63 121.5(5) . . ?
N6 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
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 2.004(3) . ?
Zn1 O7 2.082(2) . ?
Zn1 N3 2.115(3) . ?
Zn1 N4 2.122(3) . ?
Zn1 O8 2.208(2) . ?
Zn1 O2 2.480(4) . ?
Zn2 O5 2.103(3) 1_556 ?
Zn2 N6 2.105(3) . ?
Zn2 N5 2.131(3) . ?
Zn2 O10 2.159(2) . ?
Zn2 O9 2.177(2) . ?
Zn2 O6 2.211(3) 1_556 ?
Zn2 C11 2.474(3) 1_556 ?
N1 C5 1.323(4) . ?
N1 C6 1.349(4) . ?
N2 C33 1.329(4) . ?
N2 C28 1.347(4) . ?
N3 C41 1.321(5) . ?
N3 C45 1.355(5) . ?
N4 C52 1.325(5) . ?
N4 C49 1.355(5) . ?
N5 C53 1.337(5) . ?
N5 C57 1.343(5) . ?
N6 C64 1.322(5) . ?
N6 C61 1.358(5) . ?
O1 C1 1.254(5) . ?
O2 C1 1.233(5) . ?
O3 C18 1.213(4) . ?
O4 C18 1.311(4) . ?
O4 H4 0.8200 . ?
O5 C11 1.254(5) . ?
O5 Zn2 2.103(3) 1_554 ?
O6 C11 1.246(4) . ?
O6 Zn2 2.211(3) 1_554 ?
O7 C21 1.263(4) . ?
O8 C21 1.243(4) . ?
O9 C30 1.234(4) . ?
O10 C30 1.250(4) . ?
O11 C38 1.309(4) . ?
O11 H11 0.8200 . ?
O12 C38 1.214(4) . ?
C1 C2 1.522(4) . ?
C2 C3 1.378(4) . ?
C2 C6 1.391(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 C14 1.485(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.481(4) . ?
C7 C13 1.392(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.378(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(5) . ?
C9 H9 0.9300 . ?
C10 C12 1.392(5) . ?
C10 C11 1.504(4) . ?
C11 Zn2 2.473(3) 1_554 ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C20 1.392(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.395(4) . ?
C16 H16 0.9300 . ?
C17 C19 1.384(4) . ?
C17 C18 1.490(4) . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.498(4) . ?
C22 C23 1.382(4) . ?
C22 C27 1.393(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(4) . ?
C25 C28 1.484(4) . ?
C26 C27 1.369(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.396(4) . ?
C29 C31 1.383(4) . ?
C29 C30 1.515(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(4) . ?
C32 C34 1.480(4) . ?
C33 H33 0.9300 . ?
C34 C40 1.391(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 C39 1.391(4) . ?
C37 C38 1.490(4) . ?
C39 C40 1.381(4) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.412(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.345(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.399(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.407(5) . ?
C44 C46 1.432(8) . ?
C45 C49 1.436(5) . ?
C46 C47 1.314(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.435(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.412(5) . ?
C48 C50 1.417(8) . ?
C50 C51 1.345(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.394(6) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C54 1.391(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.357(8) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.414(6) . ?
C56 C58 1.423(8) . ?
C57 C61 1.432(6) . ?
C58 C59 1.345(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.424(9) . ?
C59 H59 0.9300 . ?
C60 C62 1.396(9) . ?
C60 C61 1.407(5) . ?
C62 C63 1.340(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.413(7) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
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
C64 H64 O12 0.93 2.51 3.089(5) 120.9 2_556
C53 H53 O10 0.93 2.66 3.166(5) 115.0 .
C52 H52 O2 0.93 2.50 3.124(5) 124.6 .
C51 H51 O7 0.93 2.36 3.109(5) 137.9 3_655
C42 H42 O3 0.93 2.62 3.248(5) 125.8 4_565
C41 H41 O3 0.93 2.61 3.225(5) 124.1 2_545
C33 H33 O3 0.93 2.51 3.194(4) 130.8 1_545
C5 H5 O12 0.93 2.41 3.130(4) 134.2 1_564
O11 H11 N1 0.82 1.85 2.665(3) 177.9 1_546
O4 H4 N2 0.82 1.89 2.698(3) 169.3 1_565
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 O2 C1 O1 0.2(3) . . . . ?
Zn1 O2 C1 C2 178.0(3) . . . . ?
Zn1 O1 C1 O2 -0.2(4) . . . . ?
Zn1 O1 C1 C2 -178.0(2) . . . . ?
O2 C1 C2 C3 -89.2(4) . . . . ?
O1 C1 C2 C3 88.8(4) . . . . ?
O2 C1 C2 C6 87.0(4) . . . . ?
O1 C1 C2 C6 -95.1(4) . . . . ?
C6 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C14 -178.5(3) . . . . ?
C6 N1 C5 C4 -0.9(5) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C14 C4 C5 N1 179.1(3) . . . . ?
C5 N1 C6 C2 1.6(5) . . . . ?
C5 N1 C6 C7 -179.3(3) . . . . ?
C3 C2 C6 N1 -1.0(5) . . . . ?
C1 C2 C6 N1 -177.0(3) . . . . ?
C3 C2 C6 C7 -179.9(3) . . . . ?
C1 C2 C6 C7 4.0(5) . . . . ?
N1 C6 C7 C13 46.9(4) . . . . ?
C2 C6 C7 C13 -134.1(3) . . . . ?
N1 C6 C7 C8 -130.8(3) . . . . ?
C2 C6 C7 C8 48.1(4) . . . . ?
C13 C7 C8 C9 -1.2(5) . . . . ?
C6 C7 C8 C9 176.7(3) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C8 C9 C10 C12 -0.4(5) . . . . ?
C8 C9 C10 C11 -174.9(3) . . . . ?
Zn2 O6 C11 O5 4.7(3) 1_554 . . . ?
Zn2 O6 C11 C10 -173.1(3) 1_554 . . . ?
Zn2 O5 C11 O6 -4.9(3) 1_554 . . . ?
Zn2 O5 C11 C10 172.9(2) 1_554 . . . ?
C9 C10 C11 O6 166.6(3) . . . . ?
C12 C10 C11 O6 -7.7(5) . . . . ?
C9 C10 C11 O5 -11.2(5) . . . . ?
C12 C10 C11 O5 174.5(3) . . . . ?
C9 C10 C12 C13 -0.3(5) . . . . ?
C11 C10 C12 C13 174.0(3) . . . . ?
C10 C12 C13 C7 0.3(5) . . . . ?
C8 C7 C13 C12 0.4(5) . . . . ?
C6 C7 C13 C12 -177.4(3) . . . . ?
C3 C4 C14 C20 -149.0(3) . . . . ?
C5 C4 C14 C20 31.4(4) . . . . ?
C3 C4 C14 C15 30.2(4) . . . . ?
C5 C4 C14 C15 -149.4(3) . . . . ?
C20 C14 C15 C16 0.3(5) . . . . ?
C4 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C19 -0.9(5) . . . . ?
C15 C16 C17 C18 177.8(3) . . . . ?
C19 C17 C18 O3 176.3(3) . . . . ?
C16 C17 C18 O3 -2.3(5) . . . . ?
C19 C17 C18 O4 -2.5(4) . . . . ?
C16 C17 C18 O4 178.8(3) . . . . ?
C16 C17 C19 C20 0.7(5) . . . . ?
C18 C17 C19 C20 -178.0(3) . . . . ?
C17 C19 C20 C14 0.1(5) . . . . ?
C15 C14 C20 C19 -0.6(5) . . . . ?
C4 C14 C20 C19 178.6(3) . . . . ?
Zn1 O8 C21 O7 5.4(3) . . . . ?
Zn1 O8 C21 C22 -171.7(3) . . . . ?
Zn1 O7 C21 O8 -5.8(3) . . . . ?
Zn1 O7 C21 C22 171.4(2) . . . . ?
O8 C21 C22 C23 -173.3(3) . . . . ?
O7 C21 C22 C23 9.5(4) . . . . ?
O8 C21 C22 C27 11.0(5) . . . . ?
O7 C21 C22 C27 -166.2(3) . . . . ?
C27 C22 C23 C24 -0.1(4) . . . . ?
C21 C22 C23 C24 -175.8(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C23 C24 C25 C28 179.1(3) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C28 C25 C26 C27 -178.2(3) . . . . ?
C25 C26 C27 C22 -1.1(5) . . . . ?
C23 C22 C27 C26 1.0(5) . . . . ?
C21 C22 C27 C26 176.8(3) . . . . ?
C33 N2 C28 C29 -0.3(4) . . . . ?
C33 N2 C28 C25 179.0(3) . . . . ?
C24 C25 C28 N2 -43.5(4) . . . . ?
C26 C25 C28 N2 135.0(3) . . . . ?
C24 C25 C28 C29 135.8(3) . . . . ?
C26 C25 C28 C29 -45.7(4) . . . . ?
N2 C28 C29 C31 -0.9(4) . . . . ?
C25 C28 C29 C31 179.9(3) . . . . ?
N2 C28 C29 C30 170.4(3) . . . . ?
C25 C28 C29 C30 -8.9(4) . . . . ?
Zn2 O9 C30 O10 0.8(3) . . . . ?
Zn2 O9 C30 C29 179.4(2) . . . . ?
Zn2 O10 C30 O9 -0.8(3) . . . . ?
Zn2 O10 C30 C29 -179.5(2) . . . . ?
C31 C29 C30 O9 -93.4(4) . . . . ?
C28 C29 C30 O9 95.2(4) . . . . ?
C31 C29 C30 O10 85.3(4) . . . . ?
C28 C29 C30 O10 -86.1(4) . . . . ?
C28 C29 C31 C32 1.6(5) . . . . ?
C30 C29 C31 C32 -170.1(3) . . . . ?
C29 C31 C32 C33 -1.2(5) . . . . ?
C29 C31 C32 C34 175.7(3) . . . . ?
C28 N2 C33 C32 0.8(5) . . . . ?
C31 C32 C33 N2 0.0(5) . . . . ?
C34 C32 C33 N2 -177.0(3) . . . . ?
C31 C32 C34 C40 -32.8(5) . . . . ?
C33 C32 C34 C40 144.0(3) . . . . ?
C31 C32 C34 C35 146.1(3) . . . . ?
C33 C32 C34 C35 -37.1(5) . . . . ?
C40 C34 C35 C36 0.3(5) . . . . ?
C32 C34 C35 C36 -178.6(3) . . . . ?
C34 C35 C36 C37 0.7(5) . . . . ?
C35 C36 C37 C39 -0.9(5) . . . . ?
C35 C36 C37 C38 179.9(3) . . . . ?
C36 C37 C38 O12 -170.2(3) . . . . ?
C39 C37 C38 O12 10.5(5) . . . . ?
C36 C37 C38 O11 11.8(5) . . . . ?
C39 C37 C38 O11 -167.4(3) . . . . ?
C36 C37 C39 C40 0.2(5) . . . . ?
C38 C37 C39 C40 179.5(3) . . . . ?
C37 C39 C40 C34 0.7(5) . . . . ?
C35 C34 C40 C39 -1.0(5) . . . . ?
C32 C34 C40 C39 177.9(3) . . . . ?
C45 N3 C41 C42 -0.4(6) . . . . ?
Zn1 N3 C41 C42 -176.6(3) . . . . ?
N3 C41 C42 C43 0.6(7) . . . . ?
C41 C42 C43 C44 -0.8(8) . . . . ?
C42 C43 C44 C45 0.9(7) . . . . ?
C42 C43 C44 C46 -178.0(5) . . . . ?
C41 N3 C45 C44 0.5(5) . . . . ?
Zn1 N3 C45 C44 177.3(3) . . . . ?
C41 N3 C45 C49 -179.5(3) . . . . ?
Zn1 N3 C45 C49 -2.7(4) . . . . ?
C43 C44 C45 N3 -0.8(6) . . . . ?
C46 C44 C45 N3 178.2(4) . . . . ?
C43 C44 C45 C49 179.2(4) . . . . ?
C46 C44 C45 C49 -1.8(6) . . . . ?
C43 C44 C46 C47 179.0(6) . . . . ?
C45 C44 C46 C47 0.1(8) . . . . ?
C44 C46 C47 C48 0.7(10) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C46 C47 C48 C50 -179.4(6) . . . . ?
C52 N4 C49 C48 1.1(5) . . . . ?
Zn1 N4 C49 C48 179.2(3) . . . . ?
C52 N4 C49 C45 -177.8(3) . . . . ?
Zn1 N4 C49 C45 0.3(4) . . . . ?
C50 C48 C49 N4 -1.1(6) . . . . ?
C47 C48 C49 N4 179.1(4) . . . . ?
C50 C48 C49 C45 177.8(4) . . . . ?
C47 C48 C49 C45 -2.0(6) . . . . ?
N3 C45 C49 N4 1.7(4) . . . . ?
C44 C45 C49 N4 -178.3(3) . . . . ?
N3 C45 C49 C48 -177.2(3) . . . . ?
C44 C45 C49 C48 2.8(5) . . . . ?
C49 C48 C50 C51 0.5(7) . . . . ?
C47 C48 C50 C51 -179.8(5) . . . . ?
C48 C50 C51 C52 0.1(8) . . . . ?
C49 N4 C52 C51 -0.5(5) . . . . ?
Zn1 N4 C52 C51 -178.2(3) . . . . ?
C50 C51 C52 N4 -0.1(7) . . . . ?
C57 N5 C53 C54 -0.6(5) . . . . ?
Zn2 N5 C53 C54 175.1(3) . . . . ?
N5 C53 C54 C55 2.0(6) . . . . ?
C53 C54 C55 C56 -1.6(7) . . . . ?
C54 C55 C56 C57 -0.1(7) . . . . ?
C54 C55 C56 C58 -179.3(5) . . . . ?
C53 N5 C57 C56 -1.3(5) . . . . ?
Zn2 N5 C57 C56 -177.6(3) . . . . ?
C53 N5 C57 C61 177.0(3) . . . . ?
Zn2 N5 C57 C61 0.7(4) . . . . ?
C55 C56 C57 N5 1.6(6) . . . . ?
C58 C56 C57 N5 -179.1(4) . . . . ?
C55 C56 C57 C61 -176.6(4) . . . . ?
C58 C56 C57 C61 2.6(6) . . . . ?
C55 C56 C58 C59 177.0(6) . . . . ?
C57 C56 C58 C59 -2.2(9) . . . . ?
C56 C58 C59 C60 1.5(11) . . . . ?
C58 C59 C60 C62 -178.9(6) . . . . ?
C58 C59 C60 C61 -1.1(9) . . . . ?
C64 N6 C61 C60 -0.3(5) . . . . ?
Zn2 N6 C61 C60 -179.2(3) . . . . ?
C64 N6 C61 C57 -179.3(3) . . . . ?
Zn2 N6 C61 C57 1.8(4) . . . . ?
C62 C60 C61 N6 0.5(6) . . . . ?
C59 C60 C61 N6 -177.4(4) . . . . ?
C62 C60 C61 C57 179.5(4) . . . . ?
C59 C60 C61 C57 1.6(6) . . . . ?
N5 C57 C61 N6 -1.7(5) . . . . ?
C56 C57 C61 N6 176.6(3) . . . . ?
N5 C57 C61 C60 179.3(3) . . . . ?
C56 C57 C61 C60 -2.4(5) . . . . ?
C61 C60 C62 C63 -1.2(8) . . . . ?
C59 C60 C62 C63 176.6(5) . . . . ?
C60 C62 C63 C64 1.6(8) . . . . ?
C61 N6 C64 C63 0.7(6) . . . . ?
Zn2 N6 C64 C63 179.4(3) . . . . ?
C62 C63 C64 N6 -1.4(8) . . . . ?
