#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:04:33 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247222.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_7247222
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Single crystals of cyclodimeric zinc(ii) complexes containing
 9,10-bis((isoquinolin-5-yloxy)methyl)anthracene: reversible adsorption of
 target molecules and recognition of CH2I2 in an SCSC mode
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5077
_journal_page_last               5084
_journal_paper_doi               10.1039/D3CE00671A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C217 H210 Cl10 N8 O12 Zn4'
_chemical_formula_weight         3737.90
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-07-04 deposited with the CCDC.	2023-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                76.66(3)
_cell_angle_beta                 72.73(3)
_cell_angle_gamma                85.85(3)
_cell_formula_units_Z            1
_cell_length_a                   13.164(3)
_cell_length_b                   17.894(4)
_cell_length_c                   21.651(4)
_cell_measurement_reflns_used    150855
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_volume                     4739(2)
_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    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            47887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.212
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1240
_refine_ls_number_reflns         23947
_refine_ls_number_restraints     2204
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0757
_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)+(0.1376P)²+3.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19006
_reflns_number_total             23947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00671a2.cif
_cod_data_source_block           ZnCl2_oX
_cod_depositor_comments
'Adding full bibliography for 7247220--7247223.cif.'
_cod_original_cell_volume        4738.8(19)
_cod_database_code               7247222
_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   0.961
_shelx_estimated_absorpt_t_max   0.975
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 0.07934(3) 0.16752(2) 0.62944(2) 0.04156(11) Uani 1 1 d . . . . .
N2 N 0.1497(2) 0.10531(16) 0.69838(14) 0.0440(6) Uani 1 1 d . U . . .
O2 O 0.4116(2) 0.03108(14) 0.82658(13) 0.0508(5) Uani 1 1 d . U . . .
C2 C 0.4732(3) 0.4902(2) 0.8772(2) 0.0573(9) Uani 1 1 d . U . . .
H2 H 0.420509 0.491607 0.854927 0.069 Uiso 1 1 calc R U . . .
Cl2 Cl 0.02109(6) 0.27494(5) 0.66375(4) 0.04788(18) Uani 1 1 d . . . . .
Cl1 Cl -0.01694(7) 0.08962(5) 0.60434(5) 0.0528(2) Uani 1 1 d . . . . .
N1 N 0.5148(2) 0.55794(17) 0.87723(15) 0.0484(6) Uani 1 1 d . U . . .
C1 C 0.5873(3) 0.5563(2) 0.90923(17) 0.0480(7) Uani 1 1 d . U . . .
H1 H 0.615435 0.603578 0.909619 0.058 Uiso 1 1 calc R U . . .
O3 O 0.77858(19) 0.55878(14) 0.51977(12) 0.0469(5) Uani 1 1 d . U . . .
N3 N 0.5883(2) 0.64186(17) 0.72932(16) 0.0479(6) Uani 1 1 d . U . . .
C3 C 0.5039(3) 0.4209(2) 0.9075(2) 0.0540(8) Uani 1 1 d . U . . .
H3 H 0.473287 0.374976 0.906357 0.065 Uiso 1 1 calc R U . . .
O4 O 0.57250(17) 0.29725(13) 0.41608(12) 0.0439(5) Uani 1 1 d . U . . .
Cl5 Cl 0.5066(3) 0.4326(3) 0.5579(4) 0.292(4) Uani 1 1 d D U . . .
N4 N 0.2165(2) 0.19547(16) 0.55330(14) 0.0427(6) Uani 1 1 d . U . . .
C4 C 0.5818(3) 0.4181(2) 0.94056(17) 0.0451(7) Uani 1 1 d . U . . .
C32 C 0.2676(3) 0.1076(2) 0.76361(18) 0.0482(7) Uani 1 1 d . U . . .
H32 H 0.302139 0.135989 0.783528 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6804(3) 0.67765(19) 0.70468(18) 0.0467(7) Uani 1 1 d . U . . .
H35 H 0.695775 0.712329 0.727956 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5664(3) 0.5920(2) 0.69479(19) 0.0486(7) Uani 1 1 d . U . . .
H36 H 0.500358 0.565690 0.711894 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7334(3) 0.61731(18) 0.61089(17) 0.0431(6) Uani 1 1 d . U . . .
C39 C 0.7572(3) 0.66791(19) 0.64654(17) 0.0442(7) Uani 1 1 d . U . . .
C3A C 1.0239(4) 0.8079(3) 0.6893(2) 0.0703(11) Uani 1 1 d . U . . .
H3A H 1.094518 0.805502 0.661502 0.084 Uiso 1 1 calc R U . . .
C3B C -0.0148(3) -0.1036(3) 0.8521(2) 0.0689(11) Uani 1 1 d . U . . .
H3B H -0.038680 -0.136853 0.830884 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5749(2) 0.28494(14) 0.96548(14) 0.0531(6) Uani 1 1 d . U . . .
Zn2 Zn 0.48284(3) 0.65667(2) 0.81679(2) 0.04557(12) Uani 1 1 d . . . . .
Cl3 Cl 0.31696(7) 0.65179(5) 0.81326(4) 0.04771(18) Uani 1 1 d . . . . .
Cl4 Cl 0.53971(7) 0.75429(5) 0.84485(5) 0.05004(19) Uani 1 1 d . . . . .
C5 C 0.6241(3) 0.4876(2) 0.94249(17) 0.0462(7) Uani 1 1 d . U . . .
C6 C 0.7031(3) 0.4861(2) 0.9756(2) 0.0561(8) Uani 1 1 d . U . . .
H6 H 0.733302 0.532542 0.975959 0.067 Uiso 1 1 calc R U . . .
C7 C 0.7350(3) 0.4173(2) 1.0067(2) 0.0590(9) Uani 1 1 d . U . . .
H7 H 0.786595 0.416470 1.029675 0.071 Uiso 1 1 calc R U . . .
C8 C 0.6932(3) 0.3470(2) 1.00578(19) 0.0534(8) Uani 1 1 d . U . . .
H8 H 0.716290 0.299749 1.028081 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6193(3) 0.3476(2) 0.97248(18) 0.0473(7) Uani 1 1 d . U . . .
C10 C 0.6162(3) 0.2102(2) 0.98849(19) 0.0487(7) Uani 1 1 d . U . . .
H10A H 0.587830 0.193593 1.037261 0.058 Uiso 1 1 calc R U . . .
H10B H 0.694817 0.211336 0.976487 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5806(3) 0.15638(19) 0.95490(17) 0.0453(7) Uani 1 1 d . U . . .
C12 C 0.6481(3) 0.1408(2) 0.89548(18) 0.0503(7) Uani 1 1 d . U . . .
C13 C 0.7476(3) 0.1797(3) 0.8619(2) 0.0624(10) Uani 1 1 d . U . . .
H13 H 0.770348 0.215791 0.881050 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8096(4) 0.1658(3) 0.8032(2) 0.0736(12) Uani 1 1 d . U . . .
H14 H 0.874832 0.192529 0.781727 0.088 Uiso 1 1 calc R U . . .
C15 C 0.7789(4) 0.1126(3) 0.7740(2) 0.0762(13) Uani 1 1 d . U . . .
H15 H 0.823611 0.103648 0.732950 0.091 Uiso 1 1 calc R U . . .
C16 C 0.6864(4) 0.0737(3) 0.8034(2) 0.0647(10) Uani 1 1 d . U . . .
H16 H 0.667836 0.036980 0.783171 0.078 Uiso 1 1 calc R U . . .
C17 C 0.6155(3) 0.0872(2) 0.86483(18) 0.0515(8) Uani 1 1 d . U . . .
C18 C 0.5164(3) 0.0513(2) 0.89394(17) 0.0471(7) Uani 1 1 d . U . . .
C19 C 0.4459(3) 0.0720(2) 0.94979(17) 0.0468(7) Uani 1 1 d . U . . .
C20 C 0.3397(3) 0.0426(2) 0.97731(19) 0.0568(9) Uani 1 1 d . U . . .
H20 H 0.316577 0.007498 0.957457 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2718(4) 0.0637(3) 1.0306(2) 0.0680(11) Uani 1 1 d . U . . .
H21 H 0.201844 0.043353 1.047630 0.082 Uiso 1 1 calc R U . . .
C22 C 0.3035(3) 0.1157(3) 1.0615(2) 0.0640(10) Uani 1 1 d . U . . .
H22 H 0.254808 0.129937 1.099186 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4027(3) 0.1451(2) 1.03772(18) 0.0519(8) Uani 1 1 d . U . . .
H23 H 0.422792 0.179997 1.059074 0.062 Uiso 1 1 calc R U . . .
C24 C 0.4785(3) 0.12506(19) 0.98107(17) 0.0454(7) Uani 1 1 d . U . . .
C25 C 0.4799(3) -0.0080(2) 0.86555(19) 0.0513(8) Uani 1 1 d . U . . .
H25A H 0.541874 -0.031027 0.837311 0.062 Uiso 1 1 calc R U . . .
H25B H 0.440372 -0.049487 0.901700 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3575(3) -0.0137(2) 0.80387(16) 0.0451(7) Uani 1 1 d . U . . .
C27 C 0.3677(3) -0.0913(2) 0.81088(17) 0.0497(7) Uani 1 1 d . U . . .
H27 H 0.415774 -0.118638 0.833214 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3067(3) -0.1314(2) 0.78496(17) 0.0482(7) Uani 1 1 d . U . . .
H28 H 0.312881 -0.185660 0.791576 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2396(3) -0.09402(19) 0.75094(17) 0.0453(7) Uani 1 1 d . U . . .
H29 H 0.200853 -0.121709 0.732883 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2280(2) -0.01297(18) 0.74262(15) 0.0410(6) Uani 1 1 d . U . . .
C31 C 0.2850(3) 0.02766(19) 0.77027(16) 0.0432(6) Uani 1 1 d . U . . .
C33 C 0.2010(3) 0.1435(2) 0.72845(18) 0.0480(7) Uani 1 1 d . U . . .
H33 H 0.189533 0.197218 0.724580 0.058 Uiso 1 1 calc R U . . .
C34 C 0.1623(3) 0.02972(19) 0.70629(16) 0.0431(6) Uani 1 1 d . U . . .
H34 H 0.125120 0.003162 0.686452 0.052 Uiso 1 1 calc R U . . .
C37 C 0.6345(3) 0.57891(19) 0.63788(18) 0.0457(7) Uani 1 1 d . U . . .
H37 H 0.616076 0.543925 0.616004 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8560(3) 0.7074(2) 0.62232(18) 0.0486(7) Uani 1 1 d . U . . .
H40 H 0.872409 0.741134 0.646062 0.058 Uiso 1 1 calc R U . . .
C41 C 0.9270(3) 0.6965(2) 0.56476(18) 0.0493(7) Uani 1 1 d . U . . .
H41 H 0.993087 0.722674 0.548767 0.059 Uiso 1 1 calc R U . . .
C42 C 0.9039(3) 0.6466(2) 0.52818(18) 0.0468(7) Uani 1 1 d . U . . .
H42 H 0.954226 0.640065 0.488009 0.056 Uiso 1 1 calc R U . . .
C43 C 0.8090(3) 0.60796(18) 0.55088(17) 0.0435(6) Uani 1 1 d . U . . .
C44 C 0.8586(3) 0.5387(2) 0.46383(18) 0.0474(7) Uani 1 1 d . U . . .
H44A H 0.921936 0.516677 0.477360 0.057 Uiso 1 1 calc R U . . .
H44B H 0.880838 0.585093 0.427962 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8114(2) 0.48049(19) 0.43951(17) 0.0445(7) Uani 1 1 d . U . . .
C46 C 0.7839(2) 0.50184(19) 0.37947(17) 0.0449(7) Uani 1 1 d . U . . .
C47 C 0.7951(3) 0.5785(2) 0.34002(19) 0.0510(8) Uani 1 1 d . U . . .
H47 H 0.822289 0.616955 0.354524 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7678(3) 0.5982(2) 0.2820(2) 0.0582(9) Uani 1 1 d . U . . .
H48 H 0.774338 0.649846 0.257444 0.070 Uiso 1 1 calc R U . . .
C49 C 0.7300(4) 0.5412(2) 0.2590(2) 0.0596(9) Uani 1 1 d . U . . .
H49 H 0.713179 0.554486 0.218091 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7173(3) 0.4674(2) 0.29473(19) 0.0512(8) Uani 1 1 d . U . . .
H50 H 0.691059 0.430240 0.278305 0.061 Uiso 1 1 calc R U . . .
C51 C 0.7426(2) 0.44413(19) 0.35644(17) 0.0434(6) Uani 1 1 d . U . . .
C52 C 0.7291(2) 0.36816(19) 0.39448(17) 0.0434(6) Uani 1 1 d . U . . .
C53 C 0.7564(2) 0.34708(19) 0.45424(17) 0.0440(6) Uani 1 1 d . U . . .
C54 C 0.7454(3) 0.2708(2) 0.49360(19) 0.0509(7) Uani 1 1 d . U . . .
H54 H 0.717809 0.232193 0.479447 0.061 Uiso 1 1 calc R U . . .
C55 C 0.7734(3) 0.2518(2) 0.5509(2) 0.0564(8) Uani 1 1 d . U . . .
H55 H 0.766554 0.200199 0.575643 0.068 Uiso 1 1 calc R U . . .
C56 C 0.8126(3) 0.3084(2) 0.5737(2) 0.0561(8) Uani 1 1 d . U . . .
H56 H 0.831586 0.294831 0.613917 0.067 Uiso 1 1 calc R U . . .
C57 C 0.8232(3) 0.3819(2) 0.53835(19) 0.0521(8) Uani 1 1 d . U . . .
H57 H 0.848427 0.419405 0.554862 0.063 Uiso 1 1 calc R U . . .
C58 C 0.7977(3) 0.40463(19) 0.47718(17) 0.0442(6) Uani 1 1 d . U . . .
C59 C 0.6804(3) 0.3081(2) 0.37299(18) 0.0458(7) Uani 1 1 d . U . . .
H59A H 0.680478 0.325886 0.326150 0.055 Uiso 1 1 calc R U . . .
H59B H 0.720968 0.259375 0.377534 0.055 Uiso 1 1 calc R U . . .
C60 C 0.5110(2) 0.24562(17) 0.40604(16) 0.0397(6) Uani 1 1 d . U . . .
C61 C 0.5364(3) 0.21091(19) 0.35350(16) 0.0440(7) Uani 1 1 d . U . . .
H61 H 0.602340 0.221582 0.320030 0.053 Uiso 1 1 calc R U . . .
C62 C 0.4639(3) 0.1588(2) 0.34898(18) 0.0482(7) Uani 1 1 d . U . . .
H62 H 0.482471 0.134884 0.312242 0.058 Uiso 1 1 calc R U . . .
C63 C 0.3681(3) 0.14214(19) 0.39612(17) 0.0458(7) Uani 1 1 d . U . . .
H63 H 0.320578 0.107361 0.392002 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3408(2) 0.17744(17) 0.45125(16) 0.0396(6) Uani 1 1 d . U . . .
C65 C 0.4118(2) 0.23045(17) 0.45652(15) 0.0383(6) Uani 1 1 d . U . . .
C66 C 0.3816(2) 0.26468(18) 0.51164(16) 0.0423(6) Uani 1 1 d . U . . .
H66 H 0.427520 0.299987 0.516657 0.051 Uiso 1 1 calc R U . . .
C67 C 0.2855(2) 0.24662(19) 0.55788(17) 0.0437(6) Uani 1 1 d . U . . .
H67 H 0.265489 0.270402 0.594724 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2437(2) 0.16322(18) 0.50144(16) 0.0414(6) Uani 1 1 d . U . . .
H68 H 0.195154 0.128702 0.498000 0.050 Uiso 1 1 calc R U . . .
C69 C 0.4869(15) 0.4674(6) 0.4799(7) 0.245(8) Uani 0.5 1 d D U P . .
H69A H 0.415969 0.449440 0.482629 0.294 Uiso 0.5 1 calc R U P . .
H69B H 0.539760 0.441306 0.448538 0.294 Uiso 0.5 1 calc R U P . .
C1A C 0.8803(3) 0.7514(3) 0.7837(2) 0.0624(10) Uani 1 1 d . U . . .
C2A C 0.9856(3) 0.7472(3) 0.7427(2) 0.0660(10) Uani 1 1 d . U . . .
C4A C 0.9631(4) 0.8705(3) 0.6756(3) 0.0764(13) Uani 1 1 d . U . . .
H4A H 0.991571 0.911052 0.638545 0.092 Uiso 1 1 calc R U . . .
C5A C 0.8599(4) 0.8757(3) 0.7154(3) 0.0767(12) Uani 1 1 d . U . . .
H5A H 0.817614 0.919886 0.706264 0.092 Uiso 1 1 calc R U . . .
C6A C 0.8196(4) 0.8159(3) 0.7682(2) 0.0668(10) Uani 1 1 d . U . . .
H6A H 0.748272 0.818841 0.794798 0.080 Uiso 1 1 calc R U . . .
C7A C 0.8332(4) 0.6885(4) 0.8423(3) 0.0822(14) Uani 1 1 d . U . . .
H7AA H 0.763895 0.705143 0.867627 0.123 Uiso 1 1 calc R U . . .
H7AB H 0.880779 0.676650 0.870572 0.123 Uiso 1 1 calc R U . . .
H7AC H 0.824074 0.642618 0.827103 0.123 Uiso 1 1 calc R U . . .
C8A C 1.0549(4) 0.6792(4) 0.7570(3) 0.0878(15) Uani 1 1 d . U . . .
H8AA H 1.063444 0.674129 0.801216 0.132 Uiso 1 1 calc R U . . .
H8AB H 1.124786 0.686407 0.723818 0.132 Uiso 1 1 calc R U . . .
H8AC H 1.021886 0.632706 0.755255 0.132 Uiso 1 1 calc R U . . .
C1B C 0.0765(3) -0.0839(3) 0.9283(2) 0.0599(9) Uani 1 1 d . U . . .
C2B C 0.0418(3) -0.1345(3) 0.8981(2) 0.0634(10) Uani 1 1 d . U . . .
C4B C -0.0363(3) -0.0267(3) 0.8372(2) 0.0704(11) Uani 1 1 d . U . . .
H4B H -0.074519 -0.007219 0.805877 0.084 Uiso 1 1 calc R U . . .
C5B C -0.0026(3) 0.0230(3) 0.8675(2) 0.0697(11) Uani 1 1 d . U . . .
H5B H -0.017864 0.076351 0.857545 0.084 Uiso 1 1 calc R U . . .
C6B C 0.0539(3) -0.0068(3) 0.9127(2) 0.0641(10) Uani 1 1 d . U . . .
H6B H 0.077638 0.027061 0.933356 0.077 Uiso 1 1 calc R U . . .
C7B C 0.1390(4) -0.1148(3) 0.9774(3) 0.0771(13) Uani 1 1 d . U . . .
H7BA H 0.151515 -0.073296 0.996878 0.116 Uiso 1 1 calc R U . . .
H7BB H 0.207408 -0.135177 0.954457 0.116 Uiso 1 1 calc R U . . .
H7BC H 0.098604 -0.155860 1.012486 0.116 Uiso 1 1 calc R U . . .
C8B C 0.0645(5) -0.2187(3) 0.9133(3) 0.0883(16) Uani 1 1 d . U . . .
H8BA H 0.036738 -0.239312 0.961100 0.132 Uiso 1 1 calc R U . . .
H8BB H 0.141566 -0.227282 0.899143 0.132 Uiso 1 1 calc R U . . .
H8BC H 0.030275 -0.244637 0.889587 0.132 Uiso 1 1 calc R U . . .
C1C C 0.6677(3) 0.0572(2) 0.57777(18) 0.0499(7) Uani 1 1 d . U . . .
C2C C 0.5765(3) 0.06790(19) 0.55485(17) 0.0460(7) Uani 1 1 d . U . . .
C3C C 0.5895(3) 0.0707(2) 0.48863(18) 0.0507(7) Uani 1 1 d . U . . .
H3C H 0.528592 0.078231 0.472876 0.061 Uiso 1 1 calc R U . . .
C4C C 0.6877(3) 0.0630(2) 0.44459(19) 0.0563(8) Uani 1 1 d . U . . .
H4C H 0.694147 0.065504 0.399281 0.068 Uiso 1 1 calc R U . . .
C5C C 0.7762(3) 0.0517(2) 0.4671(2) 0.0609(9) Uani 1 1 d . U . . .
H5C H 0.844272 0.045516 0.437512 0.073 Uiso 1 1 calc R U . . .
C6C C 0.7657(3) 0.0494(2) 0.5332(2) 0.0570(9) Uani 1 1 d . U . . .
H6C H 0.827332 0.042324 0.548206 0.068 Uiso 1 1 calc R U . . .
C7C C 0.6579(4) 0.0526(3) 0.6489(2) 0.0663(10) Uani 1 1 d . U . . .
H7CA H 0.728634 0.046033 0.655640 0.099 Uiso 1 1 calc R U . . .
H7CB H 0.613209 0.008675 0.676358 0.099 Uiso 1 1 calc R U . . .
H7CC H 0.625317 0.099954 0.661377 0.099 Uiso 1 1 calc R U . . .
C8C C 0.4680(3) 0.0744(3) 0.6017(2) 0.0618(9) Uani 1 1 d . U . . .
H8CA H 0.415421 0.085159 0.576790 0.093 Uiso 1 1 calc R U . . .
H8CB H 0.467546 0.116221 0.624049 0.093 Uiso 1 1 calc R U . . .
H8CC H 0.450209 0.026014 0.634716 0.093 Uiso 1 1 calc R U . . .
C1D C 0.9272(10) 0.6257(5) 0.0908(6) 0.114(4) Uani 0.506(8) 1 d DG U P A 1
C2D C 0.8591(8) 0.6859(7) 0.0762(5) 0.113(3) Uani 0.506(8) 1 d DG U P A 1
C3D C 0.8643(9) 0.7548(6) 0.0943(6) 0.135(4) Uani 0.506(8) 1 d DG U P A 1
H3D H 0.817747 0.795937 0.084308 0.162 Uiso 0.506(8) 1 calc R U P A 1
C4D C 0.9375(11) 0.7637(6) 0.1269(5) 0.117(4) Uani 0.506(8) 1 d G U P A 1
H4D H 0.940985 0.810821 0.139296 0.141 Uiso 0.506(8) 1 calc R U P A 1
C5D C 1.0056(9) 0.7035(9) 0.1415(6) 0.130(5) Uani 0.506(8) 1 d G U P A 1
H5D H 1.055592 0.709588 0.163833 0.156 Uiso 0.506(8) 1 calc R U P A 1
C6D C 1.0004(9) 0.6346(7) 0.1234(6) 0.127(4) Uani 0.506(8) 1 d G U P A 1
H6D H 1.046959 0.593470 0.133382 0.153 Uiso 0.506(8) 1 calc R U P A 1
C7D C 0.9211(17) 0.5504(8) 0.0727(10) 0.173(7) Uani 0.506(8) 1 d D U P A 1
H7DA H 0.972935 0.514412 0.087854 0.259 Uiso 0.506(8) 1 calc R U P A 1
H7DB H 0.937065 0.558411 0.024425 0.259 Uiso 0.506(8) 1 calc R U P A 1
H7DC H 0.849367 0.529271 0.093882 0.259 Uiso 0.506(8) 1 calc R U P A 1
C8D C 0.7779(18) 0.6773(12) 0.0414(14) 0.193(8) Uani 0.506(8) 1 d D U P A 1
H8DA H 0.712424 0.655416 0.074360 0.290 Uiso 0.506(8) 1 calc R U P A 1
H8DB H 0.806271 0.643183 0.010745 0.290 Uiso 0.506(8) 1 calc R U P A 1
H8DC H 0.762410 0.727801 0.016638 0.290 Uiso 0.506(8) 1 calc R U P A 1
C1E C 0.9297(9) 0.6864(7) 0.1170(5) 0.109(3) Uani 0.494(8) 1 d DG U P A 2
C2E C 0.9067(10) 0.6232(6) 0.0964(6) 0.115(4) Uani 0.494(8) 1 d DG U P A 2
C3E C 0.8323(12) 0.6296(8) 0.0614(7) 0.140(4) Uani 0.494(8) 1 d G U P A 2
H3E H 0.816543 0.586386 0.047285 0.168 Uiso 0.494(8) 1 calc R U P A 2
C4E C 0.7809(11) 0.6992(10) 0.0469(7) 0.154(5) Uani 0.494(8) 1 d G U P A 2
H4E H 0.729987 0.703616 0.023002 0.185 Uiso 0.494(8) 1 calc R U P A 2
C5E C 0.8039(11) 0.7624(7) 0.0675(8) 0.148(5) Uani 0.494(8) 1 d G U P A 2
H5E H 0.768716 0.810021 0.057668 0.177 Uiso 0.494(8) 1 calc R U P A 2
C6E C 0.8783(11) 0.7560(6) 0.1025(6) 0.122(4) Uani 0.494(8) 1 d G U P A 2
H6E H 0.894001 0.799198 0.116616 0.147 Uiso 0.494(8) 1 calc R U P A 2
C7E C 1.0126(14) 0.6789(10) 0.1526(10) 0.126(5) Uani 0.494(8) 1 d D U P A 2
H7E1 H 0.999476 0.632351 0.188087 0.190 Uiso 0.494(8) 1 calc R U P A 2
H7E2 H 1.009553 0.723871 0.171765 0.190 Uiso 0.494(8) 1 calc R U P A 2
H7E3 H 1.083095 0.675592 0.121364 0.190 Uiso 0.494(8) 1 calc R U P A 2
C8E C 0.9629(14) 0.5464(7) 0.1092(9) 0.128(5) Uani 0.494(8) 1 d D U P A 2
H8EA H 1.032806 0.548200 0.076325 0.191 Uiso 0.494(8) 1 calc R U P A 2
H8EB H 0.920217 0.505670 0.105841 0.191 Uiso 0.494(8) 1 calc R U P A 2
H8EC H 0.971819 0.535873 0.153776 0.191 Uiso 0.494(8) 1 calc R U P A 2
O1F O 0.9334(8) 0.5105(6) 0.7138(6) 0.231(4) Uani 1 1 d . U . . .
C1F C 0.8395(9) 0.5127(7) 0.7728(5) 0.165(4) Uani 1 1 d . U . . .
H1FA H 0.864723 0.506958 0.812396 0.199 Uiso 1 1 calc R U . . .
H1FB H 0.804317 0.563501 0.765913 0.199 Uiso 1 1 calc R U . . .
C2F C 0.7644(5) 0.4550(5) 0.7848(3) 0.102(2) Uani 1 1 d . U . . .
H2FA H 0.691347 0.475831 0.789957 0.122 Uiso 1 1 calc R U . . .
H2FB H 0.765760 0.413531 0.823750 0.122 Uiso 1 1 calc R U . . .
C3F C 0.8143(7) 0.4275(5) 0.7146(4) 0.119(2) Uani 1 1 d . U . . .
H3FA H 0.833410 0.372302 0.723089 0.143 Uiso 1 1 calc R U . . .
H3FB H 0.761713 0.435473 0.689092 0.143 Uiso 1 1 calc R U . . .
C4F C 0.9197(4) 0.4792(4) 0.6734(3) 0.0855(17) Uani 1 1 d . U . . .
H4FA H 0.981482 0.446621 0.657386 0.103 Uiso 1 1 calc R U . . .
H4FB H 0.907197 0.517152 0.635145 0.103 Uiso 1 1 calc R U . . .
O1G O 0.5533(10) 0.3539(8) 0.7579(8) 0.184(5) Uani 0.561(8) 1 d D U P B 1
C1G C 0.4446(8) 0.3406(5) 0.8036(6) 0.092(3) Uani 0.561(8) 1 d D U P B 1
H1GA H 0.439532 0.356292 0.845356 0.111 Uiso 0.561(8) 1 calc R U P B 1
H1GB H 0.392340 0.370839 0.783080 0.111 Uiso 0.561(8) 1 calc R U P B 1
C2G C 0.4233(9) 0.2583(5) 0.8168(5) 0.087(3) Uani 0.561(8) 1 d D U P B 1
H2GA H 0.346221 0.246949 0.834307 0.104 Uiso 0.561(8) 1 calc R U P B 1
H2GB H 0.461069 0.227498 0.847503 0.104 Uiso 0.561(8) 1 calc R U P B 1
C3G C 0.4698(13) 0.2466(9) 0.7463(7) 0.142(4) Uani 0.561(8) 1 d D U P B 1
H3GA H 0.426434 0.272061 0.716971 0.170 Uiso 0.561(8) 1 calc R U P B 1
H3GB H 0.478939 0.191572 0.744952 0.170 Uiso 0.561(8) 1 calc R U P B 1
C4G C 0.5773(10) 0.2871(9) 0.7289(9) 0.134(4) Uani 0.561(8) 1 d D U P B 1
H4GA H 0.628077 0.252730 0.747877 0.161 Uiso 0.561(8) 1 calc R U P B 1
H4GB H 0.608504 0.302487 0.680261 0.161 Uiso 0.561(8) 1 calc R U P B 1
O1H O 0.4999(16) 0.3633(10) 0.7492(10) 0.166(5) Uani 0.439(8) 1 d D U P B 2
C1H C 0.5321(18) 0.3606(11) 0.6803(10) 0.149(5) Uani 0.439(8) 1 d D U P B 2
H1HA H 0.609887 0.366999 0.660475 0.179 Uiso 0.439(8) 1 calc R U P B 2
H1HB H 0.494625 0.399816 0.654499 0.179 Uiso 0.439(8) 1 calc R U P B 2
C2H C 0.4971(16) 0.2802(10) 0.6858(9) 0.126(4) Uani 0.439(8) 1 d D U P B 2
H2HA H 0.537214 0.260525 0.646236 0.151 Uiso 0.439(8) 1 calc R U P B 2
H2HB H 0.420160 0.279173 0.690190 0.151 Uiso 0.439(8) 1 calc R U P B 2
C3H C 0.521(2) 0.2325(11) 0.7479(10) 0.131(5) Uani 0.439(8) 1 d D U P B 2
H3HA H 0.473560 0.187451 0.767660 0.157 Uiso 0.439(8) 1 calc R U P B 2
H3HB H 0.595980 0.214507 0.737844 0.157 Uiso 0.439(8) 1 calc R U P B 2
C4H C 0.501(2) 0.2880(10) 0.7938(10) 0.145(4) Uani 0.439(8) 1 d D U P B 2
H4HA H 0.431417 0.277460 0.828341 0.174 Uiso 0.439(8) 1 calc R U P B 2
H4HB H 0.557743 0.284792 0.815477 0.174 Uiso 0.439(8) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1242 0.1265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3273 1.1646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zn1 N2 97.00(11) . . ?
N4 Zn1 Cl1 109.65(9) . . ?
N2 Zn1 Cl1 109.01(8) . . ?
N4 Zn1 Cl2 106.51(9) . . ?
N2 Zn1 Cl2 105.41(8) . . ?
Cl1 Zn1 Cl2 125.50(4) . . ?
C34 N2 C33 118.5(3) . . ?
C34 N2 Zn1 121.3(2) . . ?
C33 N2 Zn1 119.2(2) . . ?
C26 O2 C25 117.0(3) . . ?
C3 C2 N1 122.8(3) . . ?
C1 N1 C2 118.9(3) . . ?
C1 N1 Zn2 121.1(2) . . ?
C2 N1 Zn2 119.3(2) . . ?
N1 C1 C5 122.8(3) . . ?
C43 O3 C44 116.6(2) . . ?
C35 N3 C36 117.4(3) . . ?
C35 N3 Zn2 121.6(2) . . ?
C36 N3 Zn2 121.0(2) . . ?
C2 C3 C4 119.1(3) . . ?
C60 O4 C59 117.5(2) . . ?
C69 Cl5 C69 58.1(9) . 2_666 ?
C68 N4 C67 118.6(3) . . ?
C68 N4 Zn1 122.5(2) . . ?
C67 N4 Zn1 118.8(2) . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C9 122.3(3) . . ?
C5 C4 C9 118.7(3) . . ?
C33 C32 C31 119.5(3) . . ?
N3 C35 C39 124.3(3) . . ?
C37 C36 N3 123.1(3) . . ?
C37 C38 C43 123.8(3) . . ?
C37 C38 C39 117.3(3) . . ?
C43 C38 C39 118.9(3) . . ?
C35 C39 C38 117.9(3) . . ?
C35 C39 C40 122.1(3) . . ?
C38 C39 C40 120.0(3) . . ?
C4A C3A C2A 121.8(4) . . ?
C4B C3B C2B 121.5(4) . . ?
C9 O1 C10 118.2(3) . . ?
N1 Zn2 N3 98.50(13) . . ?
N1 Zn2 Cl3 108.58(9) . . ?
N3 Zn2 Cl3 110.50(9) . . ?
N1 Zn2 Cl4 107.63(9) . . ?
N3 Zn2 Cl4 107.71(9) . . ?
Cl3 Zn2 Cl4 121.46(4) . . ?
C1 C5 C4 117.4(3) . . ?
C1 C5 C6 122.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
C7 C6 C5 119.3(3) . . ?
C6 C7 C8 121.6(4) . . ?
C9 C8 C7 119.6(4) . . ?
O1 C9 C8 126.2(3) . . ?
O1 C9 C4 113.1(3) . . ?
C8 C9 C4 120.7(3) . . ?
O1 C10 C11 106.2(3) . . ?
C24 C11 C12 120.1(3) . . ?
C24 C11 C10 119.9(3) . . ?
C12 C11 C10 119.9(3) . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 C17 119.8(3) . . ?
C13 C12 C17 118.1(4) . . ?
C14 C13 C12 121.0(4) . . ?
C13 C14 C15 121.0(4) . . ?
C16 C15 C14 120.8(4) . . ?
C15 C16 C17 121.1(4) . . ?
C18 C17 C12 119.9(3) . . ?
C18 C17 C16 122.1(4) . . ?
C12 C17 C16 118.0(4) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 C25 117.8(3) . . ?
C17 C18 C25 122.2(3) . . ?
C18 C19 C20 121.9(3) . . ?
C18 C19 C24 120.2(3) . . ?
C20 C19 C24 117.8(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 120.8(4) . . ?
C23 C22 C21 120.2(4) . . ?
C22 C23 C24 121.6(3) . . ?
C11 C24 C23 122.3(3) . . ?
C11 C24 C19 119.7(3) . . ?
C23 C24 C19 118.0(3) . . ?
O2 C25 C18 107.1(3) . . ?
C27 C26 O2 125.7(3) . . ?
C27 C26 C31 120.0(3) . . ?
O2 C26 C31 114.3(3) . . ?
C26 C27 C28 120.3(3) . . ?
C29 C28 C27 121.6(3) . . ?
C28 C29 C30 119.2(3) . . ?
C34 C30 C31 117.7(3) . . ?
C34 C30 C29 122.3(3) . . ?
C31 C30 C29 120.0(3) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 C26 122.9(3) . . ?
C30 C31 C26 118.8(3) . . ?
C32 C33 N2 122.6(3) . . ?
N2 C34 C30 123.2(3) . . ?
C36 C37 C38 120.0(3) . . ?
C41 C40 C39 119.4(3) . . ?
C40 C41 C42 121.3(3) . . ?
C43 C42 C41 120.0(3) . . ?
O3 C43 C42 125.0(3) . . ?
O3 C43 C38 114.6(3) . . ?
C42 C43 C38 120.4(3) . . ?
O3 C44 C45 108.3(3) . . ?
C58 C45 C46 120.9(3) . . ?
C58 C45 C44 118.6(3) . . ?
C46 C45 C44 120.5(3) . . ?
C45 C46 C47 122.9(3) . . ?
C45 C46 C51 119.0(3) . . ?
C47 C46 C51 118.1(3) . . ?
C48 C47 C46 122.1(3) . . ?
C47 C48 C49 119.5(4) . . ?
C50 C49 C48 120.9(4) . . ?
C49 C50 C51 121.8(3) . . ?
C52 C51 C50 122.7(3) . . ?
C52 C51 C46 119.7(3) . . ?
C50 C51 C46 117.6(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 C59 118.5(3) . . ?
C51 C52 C59 120.4(3) . . ?
C52 C53 C54 122.9(3) . . ?
C52 C53 C58 119.1(3) . . ?
C54 C53 C58 118.0(3) . . ?
C55 C54 C53 121.7(3) . . ?
C54 C55 C56 120.3(4) . . ?
C57 C56 C55 120.1(4) . . ?
C56 C57 C58 122.0(3) . . ?
C45 C58 C57 122.1(3) . . ?
C45 C58 C53 120.0(3) . . ?
C57 C58 C53 117.9(3) . . ?
O4 C59 C52 106.3(2) . . ?
O4 C60 C61 125.8(3) . . ?
O4 C60 C65 113.5(3) . . ?
C61 C60 C65 120.7(3) . . ?
C60 C61 C62 119.8(3) . . ?
C63 C62 C61 121.8(3) . . ?
C62 C63 C64 119.1(3) . . ?
C68 C64 C63 122.3(3) . . ?
C68 C64 C65 117.6(3) . . ?
C63 C64 C65 120.1(3) . . ?
C66 C65 C64 118.4(3) . . ?
C66 C65 C60 123.1(3) . . ?
C64 C65 C60 118.5(3) . . ?
C67 C66 C65 119.3(3) . . ?
C66 C67 N4 122.7(3) . . ?
N4 C68 C64 123.3(3) . . ?
Cl5 C69 Cl5 121.9(9) . 2_666 ?
C6A C1A C2A 118.4(4) . . ?
C6A C1A C7A 119.8(4) . . ?
C2A C1A C7A 121.9(5) . . ?
C3A C2A C1A 118.6(5) . . ?
C3A C2A C8A 120.6(4) . . ?
C1A C2A C8A 120.8(5) . . ?
C3A C4A C5A 120.4(5) . . ?
C6A C5A C4A 118.9(5) . . ?
C5A C6A C1A 121.9(4) . . ?
C6B C1B C2B 119.5(4) . . ?
C6B C1B C7B 120.9(4) . . ?
C2B C1B C7B 119.6(4) . . ?
C1B C2B C3B 118.0(4) . . ?
C1B C2B C8B 121.5(5) . . ?
C3B C2B C8B 120.4(5) . . ?
C3B C4B C5B 120.4(5) . . ?
C4B C5B C6B 118.7(5) . . ?
C1B C6B C5B 122.0(4) . . ?
C6C C1C C2C 118.7(3) . . ?
C6C C1C C7C 120.7(4) . . ?
C2C C1C C7C 120.6(4) . . ?
C3C C2C C1C 118.4(3) . . ?
C3C C2C C8C 120.8(3) . . ?
C1C C2C C8C 120.7(3) . . ?
C4C C3C C2C 122.4(4) . . ?
C5C C4C C3C 119.2(4) . . ?
C4C C5C C6C 119.7(4) . . ?
C1C C6C C5C 121.6(4) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 120.5(10) . . ?
C6D C1D C7D 119.4(10) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D C8D 119.0(8) . . ?
C1D C2D C8D 121.0(8) . . ?
C2D C3D C4D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C7E 119.1(11) . . ?
C6E C1E C7E 120.8(11) . . ?
C3E C2E C1E 120.0 . . ?
C3E C2E C8E 117.9(11) . . ?
C1E C2E C8E 122.0(11) . . ?
C2E C3E C4E 120.0 . . ?
C5E C4E C3E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C4F O1F C1F 115.9(10) . . ?
C2F C1F O1F 113.3(8) . . ?
C1F C2F C3F 96.9(6) . . ?
C4F C3F C2F 107.0(6) . . ?
O1F C4F C3F 103.1(7) . . ?
C4G O1G C1G 104.8(7) . . ?
C2G C1G O1G 107.2(7) . . ?
C1G C2G C3G 98.2(8) . . ?
C2G C3G C4G 98.7(9) . . ?
O1G C4G C3G 105.3(8) . . ?
C1H O1H C4H 113.7(17) . . ?
O1H C1H C2H 99.7(17) . . ?
C1H C2H C3H 105.0(17) . . ?
C4H C3H C2H 103.5(16) . . ?
O1H C4H C3H 103.4(16) . . ?
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 N4 2.052(3) . ?
Zn1 N2 2.057(3) . ?
Zn1 Cl1 2.2044(10) . ?
Zn1 Cl2 2.2230(11) . ?
N2 C34 1.328(4) . ?
N2 C33 1.371(4) . ?
O2 C26 1.364(4) . ?
O2 C25 1.448(4) . ?
C2 C3 1.356(5) . ?
C2 N1 1.367(5) . ?
N1 C1 1.331(5) . ?
N1 Zn2 2.040(3) . ?
C1 C5 1.407(5) . ?
O3 C43 1.369(4) . ?
O3 C44 1.447(4) . ?
N3 C35 1.318(5) . ?
N3 C36 1.382(4) . ?
N3 Zn2 2.049(3) . ?
C3 C4 1.407(5) . ?
O4 C60 1.365(3) . ?
O4 C59 1.447(4) . ?
Cl5 C69 1.749(9) . ?
Cl5 C69 1.785(9) 2_666 ?
N4 C68 1.324(4) . ?
N4 C67 1.374(4) . ?
C4 C5 1.412(5) . ?
C4 C9 1.422(5) . ?
C32 C33 1.361(5) . ?
C32 C31 1.412(5) . ?
C35 C39 1.399(5) . ?
C36 C37 1.351(5) . ?
C38 C37 1.414(5) . ?
C38 C43 1.420(5) . ?
C38 C39 1.421(4) . ?
C39 C40 1.423(5) . ?
C3A C4A 1.357(8) . ?
C3A C2A 1.387(7) . ?
C3B C4B 1.368(7) . ?
C3B C2B 1.407(7) . ?
O1 C9 1.360(4) . ?
O1 C10 1.442(4) . ?
Zn2 Cl3 2.2161(10) . ?
Zn2 Cl4 2.2203(10) . ?
C5 C6 1.423(5) . ?
C6 C7 1.363(6) . ?
C7 C8 1.415(5) . ?
C8 C9 1.371(5) . ?
C10 C11 1.505(5) . ?
C11 C24 1.398(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.436(6) . ?
C12 C17 1.438(5) . ?
C13 C14 1.358(6) . ?
C14 C15 1.398(7) . ?
C15 C16 1.353(7) . ?
C16 C17 1.441(5) . ?
C17 C18 1.399(5) . ?
C18 C19 1.396(5) . ?
C18 C25 1.512(5) . ?
C19 C20 1.434(5) . ?
C19 C24 1.439(5) . ?
C20 C21 1.346(6) . ?
C21 C22 1.413(6) . ?
C22 C23 1.351(6) . ?
C23 C24 1.433(5) . ?
C26 C27 1.363(5) . ?
C26 C31 1.431(5) . ?
C27 C28 1.418(5) . ?
C28 C29 1.357(5) . ?
C29 C30 1.422(5) . ?
C30 C34 1.407(5) . ?
C30 C31 1.414(4) . ?
C40 C41 1.364(5) . ?
C41 C42 1.422(5) . ?
C42 C43 1.373(5) . ?
C44 C45 1.514(4) . ?
C45 C58 1.406(5) . ?
C45 C46 1.413(5) . ?
C46 C47 1.431(5) . ?
C46 C51 1.445(4) . ?
C47 C48 1.369(5) . ?
C48 C49 1.411(5) . ?
C49 C50 1.362(5) . ?
C50 C51 1.434(5) . ?
C51 C52 1.410(5) . ?
C52 C53 1.407(5) . ?
C52 C59 1.513(4) . ?
C53 C54 1.425(5) . ?
C53 C58 1.442(4) . ?
C54 C55 1.359(5) . ?
C55 C56 1.412(6) . ?
C56 C57 1.355(6) . ?
C57 C58 1.424(5) . ?
C60 C61 1.365(4) . ?
C60 C65 1.428(4) . ?
C61 C62 1.419(4) . ?
C62 C63 1.368(5) . ?
C63 C64 1.419(5) . ?
C64 C68 1.405(4) . ?
C64 C65 1.425(4) . ?
C65 C66 1.406(4) . ?
C66 C67 1.366(5) . ?
C1A C6A 1.390(7) . ?
C1A C2A 1.415(6) . ?
C1A C7A 1.495(7) . ?
C2A C8A 1.496(7) . ?
C4A C5A 1.386(7) . ?
C5A C6A 1.375(7) . ?
C1B C6B 1.375(7) . ?
C1B C2B 1.403(6) . ?
C1B C7B 1.514(7) . ?
C2B C8B 1.494(7) . ?
C4B C5B 1.383(7) . ?
C5B C6B 1.389(7) . ?
C1C C6C 1.383(6) . ?
C1C C2C 1.414(5) . ?
C1C C7C 1.489(5) . ?
C2C C3C 1.382(5) . ?
C2C C8C 1.500(5) . ?
C3C C4C 1.379(6) . ?
C4C C5C 1.377(6) . ?
C5C C6C 1.387(6) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.501(9) . ?
C2D C3D 1.3900 . ?
C2D C8D 1.513(9) . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.495(9) . ?
C2E C3E 1.3900 . ?
C2E C8E 1.519(9) . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
O1F C4F 1.200(13) . ?
O1F C1F 1.497(13) . ?
C1F C2F 1.407(13) . ?
C2F C3F 1.641(9) . ?
C3F C4F 1.628(11) . ?
O1G C4G 1.448(9) . ?
O1G C1G 1.477(9) . ?
C1G C2G 1.465(8) . ?
C2G C3G 1.525(9) . ?
C3G C4G 1.540(9) . ?
O1H C1H 1.435(10) . ?
O1H C4H 1.467(10) . ?
C1H C2H 1.511(10) . ?
C2H C3H 1.523(10) . ?
C3H C4H 1.518(10) . ?
