#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:04 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248024.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_7248024
loop_
_publ_author_name
'Kim, Gyeongmin'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Construction and catalytic effects of solvent- and metal(ii)-dependent
 products: the process of transformation of 0D structures into 3D
 structures
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              918
_journal_page_last               925
_journal_paper_doi               10.1039/D3CE01298K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C70 H66 N16 O24 Zn3'
_chemical_formula_weight         1711.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.732(2)
_cell_length_b                   23.592(5)
_cell_length_c                   14.243(3)
_cell_measurement_reflns_used    82686
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     3669.1(15)
_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_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.822
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.466
_diffrn_reflns_theta_min         1.513
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       rod
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         12608
_refine_ls_number_restraints     677
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.2678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6604
_reflns_number_total             12608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01298k2.cif
_cod_data_source_block           Zn_cage
_cod_depositor_comments
'Adding full bibliography for 7248022--7248026.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7248024
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.990
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
N2 N 0.2578(4) 0.2439(4) 0.1324(3) 0.0521(15) Uani 0.5 1 d D U P A -6
O4 O 0.2195(4) 0.2569(7) 0.0412(3) 0.050(3) Uani 0.5 1 d D U P A -6
O5 O 0.3057(5) 0.2829(3) 0.1946(4) 0.0581(14) Uani 0.5 1 d D U P A -6
O6 O 0.2544(6) 0.1960(2) 0.1687(5) 0.0629(15) Uani 0.5 1 d D U P A -6
N4 N 0.9368(8) 0.2508(5) 0.6622(4) 0.093(2) Uani 0.474(3) 1 d D U P B -5
O10 O 0.8740(12) 0.2083(4) 0.6278(7) 0.142(4) Uani 0.474(3) 1 d D U P B -5
O11 O 0.9461(9) 0.2840(3) 0.5992(5) 0.092(2) Uani 0.474(3) 1 d D U P B -5
O12 O 0.9715(14) 0.2698(4) 0.7493(5) 0.175(6) Uani 0.474(3) 1 d D U P B -5
N6 N 0.9034(6) 0.2659(3) 0.1093(6) 0.085(2) Uani 0.5 1 d D U P C -3
O16 O 0.8422(6) 0.2288(3) 0.1262(5) 0.095(2) Uani 0.5 1 d D U P C -3
O17 O 0.8447(11) 0.3071(4) 0.0557(11) 0.172(5) Uani 0.5 1 d D U P C -3
O18 O 1.0163(6) 0.2639(4) 0.1379(6) 0.108(3) Uani 0.5 1 d D U P C -3
N3 N 0.6209(7) 0.2376(4) -0.1434(6) 0.080(3) Uani 0.436(5) 1 d D U P C -1
O7 O 0.5843(8) 0.2673(3) -0.0857(5) 0.085(2) Uani 0.436(5) 1 d D U P C -1
O8 O 0.5983(9) 0.2590(11) -0.2306(6) 0.117(5) Uani 0.436(5) 1 d D U P C -1
O9 O 0.6803(8) 0.1942(3) -0.1075(6) 0.091(2) Uani 0.436(5) 1 d D U P C -1
Zn1 Zn 0.66450(6) 0.250000 0.06702(5) 0.0636(2) Uani 1 2 d S TU P . .
O1 O 0.7373(3) 0.250000 0.2653(3) 0.0588(8) Uani 1 2 d S TU P . .
O1A O 0.6262(2) 0.52420(10) 0.43639(15) 0.0508(5) Uani 1 1 d . U . . .
N1 N 0.6620(4) 0.250000 0.3083(3) 0.0546(9) Uani 1 2 d S TU P . .
N1A N 0.6963(2) 0.60349(11) 0.30589(19) 0.0468(6) Uani 1 1 d . U . . .
C1 C 0.9326(4) 0.3839(2) 0.9304(3) 0.0712(11) Uani 1 1 d . U . . .
C1A C 0.5405(3) 0.33188(14) 0.4872(2) 0.0495(7) Uani 1 1 d . U . . .
H1A H 0.550865 0.300226 0.530761 0.059 Uiso 1 1 calc R U . . .
Zn2 Zn 0.89016(7) 0.250000 0.46113(5) 0.0711(2) Uani 1 2 d S TU P . .
O2 O 0.5511(3) 0.250000 0.2594(3) 0.0587(8) Uani 1 2 d S TU P . .
O2A O 0.5444(2) 0.53161(10) 0.14313(17) 0.0520(5) Uani 1 1 d . U . . .
N2A N 0.4692(3) 0.32559(11) 0.3913(2) 0.0486(6) Uani 1 1 d . U . . .
C2 C 0.9583(7) 0.3256(3) 0.9225(8) 0.149(3) Uani 1 1 d . U . . .
H01A H 0.881213 0.304538 0.894101 0.224 Uiso 1 1 calc R U . . .
H01B H 1.006201 0.310652 0.989543 0.224 Uiso 1 1 calc R U . . .
H01C H 1.005098 0.321395 0.878273 0.224 Uiso 1 1 calc R U . . .
C2A C 0.4576(3) 0.37097(14) 0.3278(2) 0.0530(7) Uani 1 1 d . U . . .
H2A H 0.408706 0.366749 0.258369 0.064 Uiso 1 1 calc R U . . .
Zn3 Zn 0.38446(5) 0.250000 0.33582(4) 0.05066(17) Uani 1 2 d S TU P . .
O3 O 0.7012(4) 0.250000 0.4050(3) 0.0632(9) Uani 1 2 d S TU P B .
O3A O 0.9024(2) 0.53174(12) 0.33375(19) 0.0629(6) Uani 1 1 d . U . . .
N3A N 0.5938(3) 0.32604(13) 0.0880(2) 0.0549(6) Uani 1 1 d . U . . .
C3A C 0.5134(3) 0.42172(14) 0.3606(2) 0.0504(7) Uani 1 1 d . U . . .
H3A H 0.502658 0.451925 0.314013 0.060 Uiso 1 1 calc R U . . .
N4A N 0.9259(3) 0.32640(15) 0.4174(2) 0.0628(7) Uani 1 1 d . U . . .
C4A C 0.5872(3) 0.42980(14) 0.4634(2) 0.0460(6) Uani 1 1 d . U . . .
N5 N 0.2498(4) 0.250000 0.4598(3) 0.0554(9) Uani 1 2 d S TU P . .
C5A C 0.6020(3) 0.38249(15) 0.5288(2) 0.0476(7) Uani 1 1 d . U . . .
C6A C 0.6744(3) 0.38747(16) 0.6332(2) 0.0552(8) Uani 1 1 d . U . . .
H6A H 0.685200 0.355944 0.677073 0.066 Uiso 1 1 calc R U . . .
N7 N 0.9165(3) 0.43002(17) 0.9340(3) 0.0754(9) Uani 1 1 d . U . . .
C7A C 0.7277(3) 0.43789(16) 0.6689(2) 0.0567(8) Uani 1 1 d . U . . .
H7A H 0.774794 0.441408 0.738828 0.068 Uiso 1 1 calc R U . . .
C8A C 0.7156(3) 0.48554(16) 0.6057(2) 0.0534(7) Uani 1 1 d . U . . .
H8A H 0.755310 0.520159 0.632896 0.064 Uiso 1 1 calc R U . . .
C9A C 0.6456(3) 0.48140(14) 0.5040(2) 0.0471(6) Uani 1 1 d . U . . .
C10A C 0.6898(3) 0.57680(14) 0.4715(2) 0.0499(7) Uani 1 1 d . U . . .
H10A H 0.779394 0.570762 0.494958 0.060 Uiso 1 1 calc R U . . .
H10B H 0.669731 0.591801 0.528563 0.060 Uiso 1 1 calc R U . . .
C11A C 0.6496(3) 0.61799(14) 0.3849(2) 0.0521(7) Uani 1 1 d . U . . .
H11A H 0.559041 0.618878 0.355557 0.063 Uiso 1 1 calc R U . . .
H11B H 0.678475 0.656423 0.410652 0.063 Uiso 1 1 calc R U . . .
C12A C 0.4754(3) 0.33610(15) 0.0571(2) 0.0518(7) Uani 1 1 d . U . . .
H12A H 0.420772 0.305401 0.030132 0.062 Uiso 1 1 calc R U . . .
O13 O 0.2238(3) 0.250000 0.3637(3) 0.0619(9) Uani 1 2 d S TU P A .
C13A C 0.6719(3) 0.37047(16) 0.1281(3) 0.0582(8) Uani 1 1 d . U . . .
H13A H 0.757472 0.363317 0.151733 0.070 Uiso 1 1 calc R U . . .
O14 O 0.3604(3) 0.250000 0.5161(3) 0.0559(8) Uani 1 2 d S TU P A .
C14A C 0.6343(3) 0.42384(15) 0.1360(3) 0.0539(7) Uani 1 1 d . U . . .
H14A H 0.692385 0.453104 0.164340 0.065 Uiso 1 1 calc R U . . .
O15 O 0.1680(4) 0.250000 0.4940(3) 0.0719(11) Uani 1 2 d S TU P A .
C15A C 0.5073(3) 0.43545(14) 0.1013(2) 0.0461(6) Uani 1 1 d . U . . .
C16A C 0.4250(3) 0.38965(15) 0.0617(2) 0.0486(7) Uani 1 1 d . U . . .
C17A C 0.2967(3) 0.39917(16) 0.0273(3) 0.0553(8) Uani 1 1 d . U . . .
H17A H 0.240946 0.368823 0.000671 0.066 Uiso 1 1 calc R U . . .
C18A C 0.2547(3) 0.45201(16) 0.0330(3) 0.0546(8) Uani 1 1 d . U . . .
H18A H 0.168870 0.458159 0.010392 0.066 Uiso 1 1 calc R U . . .
C19A C 0.3344(3) 0.49817(15) 0.0712(2) 0.0511(7) Uani 1 1 d . U . . .
H19A H 0.301831 0.534790 0.073490 0.061 Uiso 1 1 calc R U . . .
C20A C 0.4585(3) 0.49041(14) 0.1051(2) 0.0475(7) Uani 1 1 d . U . . .
C21A C 0.5041(3) 0.58587(14) 0.1618(2) 0.0509(7) Uani 1 1 d . U . . .
H21A H 0.460262 0.582386 0.209175 0.061 Uiso 1 1 calc R U . . .
H21B H 0.447465 0.602563 0.098060 0.061 Uiso 1 1 calc R U . . .
C22A C 0.6150(3) 0.62304(14) 0.2066(2) 0.0527(7) Uani 1 1 d . U . . .
H22A H 0.661009 0.623896 0.160590 0.063 Uiso 1 1 calc R U . . .
H22B H 0.588142 0.662203 0.212636 0.063 Uiso 1 1 calc R U . . .
C23A C 0.9807(4) 0.33343(19) 0.3528(3) 0.0669(9) Uani 1 1 d . U . . .
H23A H 1.014457 0.301008 0.333060 0.080 Uiso 1 1 calc R U . . .
C24A C 0.8784(3) 0.37321(18) 0.4475(3) 0.0616(9) Uani 1 1 d . U . . .
H24A H 0.839068 0.368392 0.494638 0.074 Uiso 1 1 calc R U . . .
C25A C 0.8857(3) 0.42612(18) 0.4124(3) 0.0601(8) Uani 1 1 d . U . . .
H25A H 0.852374 0.457536 0.435384 0.072 Uiso 1 1 calc R U . . .
C26A C 0.9428(3) 0.43434(17) 0.3419(2) 0.0552(8) Uani 1 1 d . U . . .
C27A C 0.9925(3) 0.38641(19) 0.3106(3) 0.0625(9) Uani 1 1 d . U . . .
C28A C 1.0465(4) 0.3917(2) 0.2374(3) 0.0756(11) Uani 1 1 d . U . . .
H28A H 1.082508 0.359780 0.218563 0.091 Uiso 1 1 calc R U . . .
C29A C 1.0464(4) 0.4429(2) 0.1943(3) 0.0725(11) Uani 1 1 d . U . . .
H29A H 1.080457 0.446352 0.143506 0.087 Uiso 1 1 calc R U . . .
C30A C 0.9968(3) 0.4907(2) 0.2234(3) 0.0634(9) Uani 1 1 d . U . . .
H30A H 0.997127 0.525972 0.191264 0.076 Uiso 1 1 calc R U . . .
C31A C 0.9482(3) 0.48791(18) 0.2967(3) 0.0585(8) Uani 1 1 d . U . . .
C32A C 0.8904(4) 0.58554(18) 0.2842(3) 0.0637(9) Uani 1 1 d . U . . .
H32A H 0.844874 0.581351 0.210803 0.076 Uiso 1 1 calc R U . . .
H32B H 0.972095 0.601689 0.294994 0.076 Uiso 1 1 calc R U . . .
C33A C 0.8215(3) 0.62321(16) 0.3299(3) 0.0590(8) Uani 1 1 d . U . . .
H33A H 0.864270 0.624035 0.404103 0.071 Uiso 1 1 calc R U . . .
H33B H 0.820069 0.662319 0.304326 0.071 Uiso 1 1 calc R U . . .
N3' N 0.586(3) 0.250000 -0.133(3) 0.082(9) Uani 0.128(9) 2 d DS TU P C 2
O7' O 0.494(3) 0.250000 -0.109(2) 0.068(8) Uani 0.128(9) 2 d DS TU P C 2
O8' O 0.555(4) 0.250000 -0.227(3) 0.080(11) Uani 0.128(9) 2 d DS TU P C 2
O9' O 0.685(3) 0.250000 -0.059(2) 0.075(6) Uani 0.128(9) 2 d DS TU P C 2
N4' N 1.023(4) 0.250000 0.640(3) 0.055(7) Uani 0.051(6) 2 d DS TU P B 4
O10' O 1.011(6) 0.2960(2) 0.593(3) 0.078(7) Uani 0.051(6) 1 d D U P B 4
O11' O 1.041(6) 0.250000 0.732(3) 0.054(11) Uani 0.051(6) 2 d DS TU P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2964 1.4009 '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
O4 N2 O6 126.9(10) . . ?
O4 N2 O5 116.7(10) . . ?
O6 N2 O5 116.4(6) . . ?
N2 O5 Zn3 109.9(5) . . ?
O11 N4 O10 115.4(7) . . ?
O11 N4 O12 114.7(10) . . ?
O10 N4 O12 128.3(9) . . ?
N4 O11 Zn2 112.3(6) . . ?
O16 N6 O18 123.2(8) . . ?
O16 N6 O17 116.2(9) . . ?
O18 N6 O17 120.5(10) . . ?
N6 O16 Zn1 109.7(6) . . ?
O9 N3 O7 117.5(8) . . ?
O9 N3 O8 128.0(13) . . ?
O7 N3 O8 114.3(11) . . ?
N3 O7 Zn1 116.1(5) . . ?
O9' Zn1 N3A 109.7(3) . . ?
O16 Zn1 N3A 124.9(2) . . ?
N3A Zn1 N3A 122.77(17) 4_565 . ?
N3A Zn1 O7 105.9(2) 4_565 . ?
N3A Zn1 O7 85.8(2) . . ?
C9A O1A C10A 117.6(2) . . ?
O2 N1 O1 121.0(4) . . ?
O2 N1 O3 119.8(4) . . ?
O1 N1 O3 119.2(4) . . ?
C33A N1A C22A 111.8(3) . . ?
C33A N1A C11A 111.9(3) . . ?
C22A N1A C11A 112.1(3) . . ?
N7 C1 C2 176.5(6) . . ?
N2A C1A C5A 124.2(3) . . ?
N2A C1A H1A 117.9 . . ?
C5A C1A H1A 117.9 . . ?
O11 Zn2 N4A 129.6(3) . 4_565 ?
O11 Zn2 N4A 85.1(2) . . ?
N4A Zn2 N4A 128.50(19) 4_565 . ?
O11 Zn2 O3 107.5(3) . . ?
N4A Zn2 O3 101.38(10) 4_565 . ?
N4A Zn2 O3 101.38(10) . . ?
N4A Zn2 O10' 124.8(11) 4_565 . ?
N4A Zn2 O10' 71.2(8) . . ?
O3 Zn2 O10' 126.9(16) . . ?
N4A Zn2 O10' 71.2(8) 4_565 4_565 ?
N4A Zn2 O10' 124.8(11) . 4_565 ?
O3 Zn2 O10' 126.9(16) . 4_565 ?
N4A Zn2 N4' 101.4(5) 4_565 . ?
N4A Zn2 N4' 101.4(5) . . ?
O3 Zn2 N4' 126.0(12) . . ?
O10' Zn2 N4' 30.7(6) . . ?
O10' Zn2 N4' 30.7(6) 4_565 . ?
C20A O2A C21A 117.9(2) . . ?
C1A N2A C2A 117.7(3) . . ?
C1A N2A Zn3 121.9(2) . . ?
C2A N2A Zn3 120.3(2) . . ?
C1 C2 H01A 109.5 . . ?
C1 C2 H01B 109.5 . . ?
H01A C2 H01B 109.5 . . ?
C1 C2 H01C 109.5 . . ?
H01A C2 H01C 109.5 . . ?
H01B C2 H01C 109.5 . . ?
C3A C2A N2A 122.6(3) . . ?
C3A C2A H2A 118.7 . . ?
N2A C2A H2A 118.7 . . ?
O5 Zn3 N2A 91.73(17) . . ?
N2A Zn3 N2A 120.52(16) . 4_565 ?
O5 Zn3 O13 94.2(2) . . ?
N2A Zn3 O13 105.87(9) . . ?
N2A Zn3 O13 105.87(9) 4_565 . ?
N1 O3 Zn2 109.2(3) . . ?
C31A O3A C32A 117.7(3) . . ?
C12A N3A C13A 117.6(3) . . ?
C12A N3A Zn1 123.0(2) . . ?
C13A N3A Zn1 119.1(2) . . ?
C2A C3A C4A 120.5(3) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A H3A 119.7 . . ?
C23A N4A C24A 118.4(4) . . ?
C23A N4A Zn2 123.0(3) . . ?
C24A N4A Zn2 118.1(3) . . ?
C9A C4A C3A 124.2(3) . . ?
C9A C4A C5A 118.9(3) . . ?
C3A C4A C5A 117.0(3) . . ?
O15 N5 O14 121.7(4) . . ?
O15 N5 O13 120.5(4) . . ?
O14 N5 O13 117.9(4) . . ?
C1A C5A C6A 121.9(3) . . ?
C1A C5A C4A 117.9(3) . . ?
C6A C5A C4A 120.2(3) . . ?
C7A C6A C5A 118.9(3) . . ?
C7A C6A H6A 120.6 . . ?
C5A C6A H6A 120.6 . . ?
C6A C7A C8A 122.3(3) . . ?
C6A C7A H7A 118.9 . . ?
C8A C7A H7A 118.9 . . ?
C9A C8A C7A 119.6(3) . . ?
C9A C8A H8A 120.2 . . ?
C7A C8A H8A 120.2 . . ?
O1A C9A C8A 124.9(3) . . ?
O1A C9A C4A 114.8(3) . . ?
C8A C9A C4A 120.2(3) . . ?
O1A C10A C11A 107.7(2) . . ?
O1A C10A H10A 110.2 . . ?
C11A C10A H10A 110.2 . . ?
O1A C10A H10B 110.2 . . ?
C11A C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
N1A C11A C10A 112.8(3) . . ?
N1A C11A H11A 109.0 . . ?
C10A C11A H11A 109.0 . . ?
N1A C11A H11B 109.0 . . ?
C10A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
N3A C12A C16A 123.8(3) . . ?
N3A C12A H12A 118.1 . . ?
C16A C12A H12A 118.1 . . ?
N5 O13 Zn3 109.1(3) . . ?
C14A C13A N3A 123.9(3) . . ?
C14A C13A H13A 118.0 . . ?
N3A C13A H13A 118.0 . . ?
C13A C14A C15A 119.0(3) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C14A C15A C16A 117.9(3) . . ?
C14A C15A C20A 123.3(3) . . ?
C16A C15A C20A 118.8(3) . . ?
C12A C16A C17A 122.5(3) . . ?
C12A C16A C15A 117.7(3) . . ?
C17A C16A C15A 119.8(3) . . ?
C18A C17A C16A 119.2(3) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C17A C18A C19A 122.1(3) . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A H18A 119.0 . . ?
C20A C19A C18A 120.2(3) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
O2A C20A C19A 125.6(3) . . ?
O2A C20A C15A 114.5(3) . . ?
C19A C20A C15A 119.9(3) . . ?
O2A C21A C22A 108.0(3) . . ?
O2A C21A H21A 110.1 . . ?
C22A C21A H21A 110.1 . . ?
O2A C21A H21B 110.1 . . ?
C22A C21A H21B 110.1 . . ?
H21A C21A H21B 108.4 . . ?
N1A C22A C21A 112.6(3) . . ?
N1A C22A H22A 109.1 . . ?
C21A C22A H22A 109.1 . . ?
N1A C22A H22B 109.1 . . ?
C21A C22A H22B 109.1 . . ?
H22A C22A H22B 107.8 . . ?
N4A C23A C27A 123.9(4) . . ?
N4A C23A H23A 118.0 . . ?
C27A C23A H23A 118.0 . . ?
C25A C24A N4A 122.4(4) . . ?
C25A C24A H24A 118.8 . . ?
N4A C24A H24A 118.8 . . ?
C24A C25A C26A 119.9(4) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A C27A 118.1(4) . . ?
C25A C26A C31A 123.6(3) . . ?
C27A C26A C31A 118.2(3) . . ?
C28A C27A C23A 122.2(4) . . ?
C28A C27A C26A 120.6(4) . . ?
C23A C27A C26A 117.2(4) . . ?
C29A C28A C27A 119.3(4) . . ?
C29A C28A H28A 120.4 . . ?
C27A C28A H28A 120.4 . . ?
C28A C29A C30A 121.1(4) . . ?
C28A C29A H29A 119.5 . . ?
C30A C29A H29A 119.5 . . ?
C31A C30A C29A 121.5(4) . . ?
C31A C30A H30A 119.2 . . ?
C29A C30A H30A 119.2 . . ?
O3A C31A C30A 126.6(4) . . ?
O3A C31A C26A 114.2(3) . . ?
C30A C31A C26A 119.2(4) . . ?
O3A C32A C33A 106.4(3) . . ?
O3A C32A H32A 110.4 . . ?
C33A C32A H32A 110.4 . . ?
O3A C32A H32B 110.4 . . ?
C33A C32A H32B 110.4 . . ?
H32A C32A H32B 108.6 . . ?
N1A C33A C32A 111.4(3) . . ?
N1A C33A H33A 109.3 . . ?
C32A C33A H33A 109.3 . . ?
N1A C33A H33B 109.3 . . ?
C32A C33A H33B 109.3 . . ?
H33A C33A H33B 108.0 . . ?
O7' N3' O9' 113(4) . . ?
O7' N3' O8' 110(3) . . ?
O9' N3' O8' 136(4) . . ?
N3' O9' Zn1 114(3) . . ?
O10' N4' O10' 120.1(12) 4_565 . ?
O10' N4' O11' 119.9(6) 4_565 . ?
O10' N4' O11' 119.9(6) . . ?
O10' N4' Zn2 63.0(11) 4_565 . ?
O10' N4' Zn2 63.0(11) . . ?
O11' N4' Zn2 153(4) . . ?
N4' O10' Zn2 86.4(12) . . ?
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
N2 O4 1.248(6) . ?
N2 O6 1.248(8) . ?
N2 O5 1.258(7) . ?
O5 Zn3 2.036(6) . ?
N4 O11 1.225(8) . ?
N4 O10 1.234(9) . ?
N4 O12 1.240(7) . ?
O11 Zn2 1.999(7) . ?
N6 O16 1.211(7) . ?
N6 O18 1.236(7) . ?
N6 O17 1.271(8) . ?
O16 Zn1 2.006(7) . ?
N3 O9 1.237(8) . ?
N3 O7 1.270(7) . ?
N3 O8 1.275(9) . ?
O7 Zn1 2.071(7) . ?
Zn1 O9' 1.89(3) . ?
Zn1 N3A 2.043(3) 4_565 ?
Zn1 N3A 2.044(3) . ?
O1 N1 1.246(5) . ?
O1A C9A 1.356(4) . ?
O1A C10A 1.440(4) . ?
N1 O2 1.231(5) . ?
N1 O3 1.283(5) . ?
N1A C33A 1.457(4) . ?
N1A C22A 1.461(4) . ?
N1A C11A 1.461(4) . ?
C1 N7 1.108(6) . ?
C1 C2 1.422(8) . ?
C1A N2A 1.323(4) . ?
C1A C5A 1.409(5) . ?
C1A H1A 0.9500 . ?
Zn2 N4A 2.001(4) 4_565 ?
Zn2 N4A 2.001(4) . ?
Zn2 O3 2.064(4) . ?
Zn2 O10' 2.19(4) . ?
Zn2 O10' 2.19(4) 4_565 ?
Zn2 N4' 2.45(4) . ?
O2A C20A 1.362(4) . ?
O2A C21A 1.423(4) . ?
N2A C2A 1.376(4) . ?
N2A Zn3 2.054(3) . ?
C2 H01A 0.9800 . ?
C2 H01B 0.9800 . ?
C2 H01C 0.9800 . ?
C2A C3A 1.363(5) . ?
C2A H2A 0.9500 . ?
Zn3 O13 2.064(4) . ?
O3A C31A 1.357(5) . ?
O3A C32A 1.434(5) . ?
N3A C12A 1.317(4) . ?
N3A C13A 1.372(5) . ?
C3A C4A 1.416(4) . ?
C3A H3A 0.9500 . ?
N4A C23A 1.311(5) . ?
N4A C24A 1.375(5) . ?
C4A C9A 1.413(5) . ?
C4A C5A 1.423(4) . ?
N5 O15 1.225(5) . ?
N5 O14 1.251(5) . ?
N5 O13 1.289(5) . ?
C5A C6A 1.422(4) . ?
C6A C7A 1.353(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.415(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C10A C11A 1.504(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C16A 1.407(5) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.352(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.415(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.422(5) . ?
C15A C20A 1.426(5) . ?
C16A C17A 1.420(5) . ?
C17A C18A 1.353(5) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.408(5) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.369(5) . ?
C19A H19A 0.9500 . ?
C21A C22A 1.504(5) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C27A 1.415(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.359(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.409(5) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.417(5) . ?
C26A C31A 1.430(6) . ?
C27A C28A 1.410(6) . ?
C28A C29A 1.354(7) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.400(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.363(5) . ?
C30A H30A 0.9500 . ?
C32A C33A 1.501(6) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
N3' O7' 1.250(10) . ?
N3' O9' 1.252(10) . ?
N3' O8' 1.255(10) . ?
N4' O10' 1.251(6) 4_565 ?
N4' O10' 1.251(6) . ?
N4' O11' 1.254(9) . ?
