#------------------------------------------------------------------------------
#$Date: 2025-10-06 10:33:29 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302589 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/53/1575376.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_1575376
loop_
_publ_author_name
'Singh, Reetika'
'Singh, Udai P.'
'Verma, Pankaj'
'Kashyap, Sujata'
'Butcher, Ray J.'
'Ghosh, Chandrachur'
'Roy, Partha'
_publ_section_title
;
 Co/Zn metal--organic frameworks with an anthracene-based ligand: cell
 imaging and catalytic studies
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5714
_journal_page_last               5734
_journal_paper_doi               10.1039/D5CE00291E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C52 H44 N4 O16 Zn3, 2(C4 H9 N O)'
_chemical_formula_sum            'C60 H62 N6 O18 Zn3'
_chemical_formula_weight         1351.26
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-01 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.932(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.284(3)
_cell_length_b                   15.365(3)
_cell_length_c                   25.030(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.27
_cell_volume                     6051.1(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         2.701
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       prism
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         15052
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0637
_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)+(0.0676P)²+15.9658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9191
_reflns_number_total             15052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00291e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575375--1575376.cif.'
_cod_original_cell_volume        6051.3(18)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1575376
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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 0.33662(3) 0.63221(3) 0.83491(2) 0.02148(13) Uani 1 1 d . . . . .
Zn2 Zn 0.62694(3) 0.52744(3) 0.64489(2) 0.02136(13) Uani 1 1 d . . . . .
Zn3 Zn 0.81514(3) 0.63256(4) 0.67321(2) 0.02577(14) Uani 1 1 d . . . . .
O1 O 0.43013(19) 0.5593(2) 0.87548(14) 0.0265(7) Uani 1 1 d . . . . .
O2 O 0.2319(2) 0.0384(2) 0.71127(15) 0.0307(8) Uani 1 1 d . . . . .
O3 O 0.40190(19) 0.7028(2) 0.79511(14) 0.0255(7) Uani 1 1 d . . . . .
O4 O 0.43990(19) 0.7981(2) 0.86498(14) 0.0253(7) Uani 1 1 d . . . . .
O5 O 0.6759(2) 1.0097(2) 0.85136(14) 0.0275(7) Uani 1 1 d . . . . .
O6 O 0.78022(19) 0.9496(2) 0.82085(14) 0.0292(8) Uani 1 1 d . . . . .
O7 O 0.7325(2) 0.6903(2) 0.70817(15) 0.0303(8) Uani 1 1 d . . . . .
O8 O 0.6129(2) 0.6126(2) 0.69926(15) 0.0300(8) Uani 1 1 d . . . . .
O9 O 0.9222(2) 0.6944(3) 0.6765(2) 0.0586(13) Uani 1 1 d . . . . .
O11 O 0.5273(2) 0.4673(2) 0.60438(14) 0.0295(8) Uani 1 1 d . . . . .
O12 O 0.5099(2) 0.3938(3) 0.67770(16) 0.0383(9) Uani 1 1 d . . . . .
O13 O 0.25553(19) 0.2013(2) 0.64842(15) 0.0319(8) Uani 1 1 d . . . . .
O14 O 0.1775(2) 0.1735(2) 0.56356(17) 0.0374(9) Uani 1 1 d . . . . .
O15 O 0.24481(18) 0.3223(2) 0.40419(14) 0.0250(7) Uani 1 1 d . . . . .
O16 O 0.36132(19) 0.4059(2) 0.41981(14) 0.0280(8) Uani 1 1 d . . . . .
N1 N 0.4411(2) 0.3662(2) 0.98947(16) 0.0223(8) Uani 1 1 d . . . . .
N2 N 0.2667(2) -0.0135(3) 0.87559(17) 0.0249(9) Uani 1 1 d . . . . .
N3 N 1.0308(3) 0.7868(4) 0.6952(2) 0.0583(16) Uani 1 1 d . . . . .
C1 C 0.4310(3) 0.4965(3) 0.90912(19) 0.0224(9) Uani 1 1 d . . . . .
C2 C 0.5093(3) 0.4575(3) 0.9372(2) 0.0249(10) Uani 1 1 d . . . . .
H2A H 0.560394 0.475210 0.928684 0.030 Uiso 1 1 calc R U . . .
C3 C 0.5120(3) 0.3949(3) 0.9763(2) 0.0242(10) Uani 1 1 d . . . . .
H3A H 0.565340 0.370667 0.994832 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3646(3) 0.4006(3) 0.9626(2) 0.0244(10) Uani 1 1 d . . . . .
H4A H 0.314644 0.379932 0.971329 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3575(3) 0.4635(3) 0.9235(2) 0.0248(10) Uani 1 1 d . . . . .
H5A H 0.303000 0.485771 0.905512 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4470(3) 0.3014(3) 1.03458(19) 0.0238(10) Uani 1 1 d . . . . .
H6A H 0.418393 0.324812 1.061935 0.029 Uiso 1 1 calc R U . . .
H6B H 0.507552 0.291586 1.053713 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4063(3) 0.2152(3) 1.01232(19) 0.0216(9) Uani 1 1 d . . . . .
C8 C 0.4500(3) 0.1595(3) 0.9842(2) 0.0230(10) Uani 1 1 d . . . . .
C9 C 0.5335(3) 0.1791(3) 0.9786(2) 0.0252(10) Uani 1 1 d . . . . .
H9A H 0.561541 0.229939 0.995781 0.030 Uiso 1 1 calc R U . . .
C10 C 0.5732(3) 0.1273(3) 0.9495(2) 0.0286(11) Uani 1 1 d . . . . .
H10A H 0.627792 0.143198 0.945693 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5346(3) 0.0497(3) 0.9247(2) 0.0292(11) Uani 1 1 d . . . . .
H11A H 0.563129 0.013666 0.904388 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4564(3) 0.0269(3) 0.9302(2) 0.0236(10) Uani 1 1 d . . . . .
H12A H 0.431411 -0.025952 0.914122 0.028 Uiso 1 1 calc R U . . .
C13 C 0.4110(3) 0.0802(3) 0.95944(19) 0.0209(9) Uani 1 1 d . . . . .
C14 C 0.3295(3) 0.0572(3) 0.9655(2) 0.0229(10) Uani 1 1 d . . . . .
C15 C 0.2892(3) 0.1089(3) 0.99753(19) 0.0220(9) Uani 1 1 d . . . . .
C16 C 0.2099(3) 0.0841(3) 1.0082(2) 0.0312(11) Uani 1 1 d . . . . .
H16A H 0.183672 0.031143 0.993218 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1714(3) 0.1346(3) 1.0392(2) 0.0346(12) Uani 1 1 d . . . . .
H17A H 0.119433 0.116165 1.046203 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2083(3) 0.2138(4) 1.0610(2) 0.0330(12) Uani 1 1 d . . . . .
H18A H 0.180520 0.248751 1.082342 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2830(3) 0.2415(3) 1.0520(2) 0.0295(11) Uani 1 1 d . . . . .
H19A H 0.306019 0.295940 1.066603 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3275(3) 0.1894(3) 1.02078(19) 0.0209(9) Uani 1 1 d . . . . .
C21 C 0.2891(3) -0.0245(3) 0.9367(2) 0.0257(10) Uani 1 1 d . . . . .
H21A H 0.329012 -0.073911 0.947264 0.031 Uiso 1 1 calc R U . . .
H21B H 0.237110 -0.038230 0.948607 0.031 Uiso 1 1 calc R U . . .
C22 C 0.2939(3) -0.0697(3) 0.8421(2) 0.0262(10) Uani 1 1 d . . . . .
H22A H 0.322866 -0.121140 0.857670 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2812(3) -0.0550(3) 0.7874(2) 0.0263(10) Uani 1 1 d . . . . .
H23A H 0.300660 -0.096547 0.765340 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2391(3) 0.0215(3) 0.7621(2) 0.0251(10) Uani 1 1 d . . . . .
C25 C 0.2061(3) 0.0760(3) 0.7977(2) 0.0314(11) Uani 1 1 d . . . . .
H25A H 0.172796 0.125262 0.782901 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2217(3) 0.0584(3) 0.8523(2) 0.0319(11) Uani 1 1 d . . . . .
H26A H 0.200788 0.097094 0.875314 0.038 Uiso 1 1 calc R U . . .
C27 C 0.4515(3) 0.7605(3) 0.82405(19) 0.0211(9) Uani 1 1 d . . . . .
C28 C 0.5309(3) 0.7802(3) 0.80525(19) 0.0209(9) Uani 1 1 d . . . . .
C29 C 0.5794(3) 0.8527(3) 0.82567(19) 0.0220(9) Uani 1 1 d . . . . .
H29A H 0.561416 0.891605 0.849922 0.026 Uiso 1 1 calc R U . . .
C30 C 0.6551(3) 0.8686(3) 0.81047(19) 0.0225(9) Uani 1 1 d . . . . .
C31 C 0.6813(3) 0.8113(3) 0.77565(19) 0.0223(10) Uani 1 1 d . . . . .
H31A H 0.733142 0.821484 0.765937 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6321(3) 0.7382(3) 0.7546(2) 0.0228(10) Uani 1 1 d . . . . .
C33 C 0.5563(3) 0.7238(3) 0.76965(19) 0.0229(10) Uani 1 1 d . . . . .
H33A H 0.522021 0.674828 0.755318 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7066(3) 0.9484(3) 0.82922(19) 0.0243(10) Uani 1 1 d . . . . .
C35 C 0.6617(3) 0.6758(3) 0.7178(2) 0.0262(10) Uani 1 1 d . . . . .
C36 C 0.9508(3) 0.7681(4) 0.6870(2) 0.0389(13) Uani 1 1 d . . . . .
C37 C 0.8908(4) 0.8412(4) 0.6895(3) 0.0596(19) Uani 1 1 d . . . . .
H37A H 0.832085 0.820874 0.675719 0.089 Uiso 1 1 calc R U . . .
H37B H 0.900989 0.889618 0.666512 0.089 Uiso 1 1 calc R U . . .
H37C H 0.900092 0.860906 0.727818 0.089 Uiso 1 1 calc R U . . .
C38 C 1.0688(19) 0.8683(13) 0.7081(8) 0.062(4) Uani 0.71(2) 1 d D U P A 1
H38A H 1.031158 0.913485 0.687495 0.093 Uiso 0.71(2) 1 calc R U P A 1
H38B H 1.123020 0.869538 0.697839 0.093 Uiso 0.71(2) 1 calc R U P A 1
H38C H 1.079044 0.879061 0.747822 0.093 Uiso 0.71(2) 1 calc R U P A 1
C39 C 1.0929(6) 0.7082(9) 0.7008(8) 0.071(4) Uani 0.71(2) 1 d D U P A 1
H39A H 1.124695 0.701610 0.739537 0.106 Uiso 0.71(2) 1 calc R U P A 1
H39B H 1.132621 0.718493 0.677972 0.106 Uiso 0.71(2) 1 calc R U P A 1
H39C H 1.060372 0.654982 0.688336 0.106 Uiso 0.71(2) 1 calc R U P A 1
C38A C 1.077(5) 0.873(3) 0.722(2) 0.064(6) Uani 0.29(2) 1 d D U P A 2
H38D H 1.100827 0.903700 0.695512 0.096 Uiso 0.29(2) 1 calc R U P A 2
H38E H 1.122839 0.857973 0.754956 0.096 Uiso 0.29(2) 1 calc R U P A 2
H38F H 1.035885 0.910875 0.733635 0.096 Uiso 0.29(2) 1 calc R U P A 2
C39A C 1.0841(17) 0.739(2) 0.6677(18) 0.068(5) Uani 0.29(2) 1 d D U P A 2
H39D H 1.068427 0.677728 0.665620 0.102 Uiso 0.29(2) 1 calc R U P A 2
H39E H 1.143706 0.745764 0.688447 0.102 Uiso 0.29(2) 1 calc R U P A 2
H39F H 1.076653 0.762534 0.630246 0.102 Uiso 0.29(2) 1 calc R U P A 2
O10 O 0.8782(3) 0.5769(4) 0.75281(19) 0.0628(13) Uani 1 1 d . U . . .
N4 N 1.0018(4) 0.5631(4) 0.8173(3) 0.0693(17) Uani 1 1 d . U . . .
C40 C 0.9351(4) 0.6030(4) 0.7912(3) 0.0526(16) Uani 1 1 d . U . . .
C41 C 0.9157(6) 0.6868(5) 0.8207(4) 0.092(3) Uani 1 1 d . U . . .
H41A H 0.856373 0.703882 0.805245 0.138 Uiso 1 1 calc R U . . .
H41B H 0.953227 0.733948 0.815122 0.138 Uiso 1 1 calc R U . . .
H41C H 0.925451 0.675379 0.860369 0.138 Uiso 1 1 calc R U . . .
C42 C 1.0221(6) 0.4808(7) 0.7874(4) 0.103(3) Uani 1 1 d . U . . .
H42A H 0.988690 0.431689 0.795319 0.155 Uiso 1 1 calc R U . . .
H42B H 1.082791 0.467325 0.800593 0.155 Uiso 1 1 calc R U . . .
H42C H 1.007694 0.491380 0.747490 0.155 Uiso 1 1 calc R U . . .
C43 C 1.0674(4) 0.5854(4) 0.8654(3) 0.0557(18) Uani 1 1 d . U . . .
H43A H 1.119055 0.601234 0.854432 0.084 Uiso 1 1 calc R U . . .
H43B H 1.079277 0.535353 0.890506 0.084 Uiso 1 1 calc R U . . .
H43C H 1.048941 0.634743 0.884176 0.084 Uiso 1 1 calc R U . . .
C44 C 0.4905(3) 0.4102(3) 0.6284(2) 0.0251(10) Uani 1 1 d . . . . .
C45 C 0.4180(3) 0.3636(3) 0.5888(2) 0.0215(9) Uani 1 1 d . . . . .
C46 C 0.3655(3) 0.3088(3) 0.6098(2) 0.0255(10) Uani 1 1 d . . . . .
H46A H 0.376195 0.299925 0.648541 0.031 Uiso 1 1 calc R U . . .
C47 C 0.2971(3) 0.2672(3) 0.5735(2) 0.0236(10) Uani 1 1 d . . . . .
C48 C 0.2812(3) 0.2795(3) 0.5171(2) 0.0227(10) Uani 1 1 d . . . . .
H48A H 0.234842 0.250324 0.492882 0.027 Uiso 1 1 calc R U . . .
C49 C 0.3325(3) 0.3341(3) 0.4958(2) 0.0210(9) Uani 1 1 d . . . . .
C50 C 0.4018(3) 0.3757(3) 0.5319(2) 0.0223(10) Uani 1 1 d . . . . .
H50A H 0.437762 0.412362 0.517373 0.027 Uiso 1 1 calc R U . . .
C51 C 0.2385(3) 0.2089(3) 0.5961(2) 0.0274(11) Uani 1 1 d . . . . .
C52 C 0.3115(3) 0.3550(3) 0.4352(2) 0.0222(10) Uani 1 1 d . . . . .
O1S O 0.6853(2) 0.5478(3) 0.92176(18) 0.0438(10) Uani 1 1 d D . . . .
N1S N 0.7667(3) 0.4914(3) 0.8706(2) 0.0436(12) Uani 1 1 d D . . . .
C1S C 0.7417(3) 0.4970(4) 0.9178(2) 0.0381(13) Uani 1 1 d D . . . .
C2S C 0.7833(5) 0.4382(5) 0.9637(3) 0.063(2) Uani 1 1 d D . . . .
H2SA H 0.750159 0.437122 0.991343 0.095 Uiso 1 1 calc R U . . .
H2SB H 0.840817 0.459206 0.980921 0.095 Uiso 1 1 calc R U . . .
H2SC H 0.786259 0.379288 0.949307 0.095 Uiso 1 1 calc R U . . .
C3S C 0.7234(4) 0.5456(5) 0.8237(3) 0.063(2) Uani 1 1 d D . . . .
H3SA H 0.663921 0.553690 0.824333 0.095 Uiso 1 1 calc R U . . .
H3SB H 0.725713 0.517107 0.789143 0.095 Uiso 1 1 calc R U . . .
H3SC H 0.751501 0.602453 0.826331 0.095 Uiso 1 1 calc R U . . .
C4S C 0.8338(4) 0.4338(4) 0.8623(3) 0.0574(18) Uani 1 1 d D . . . .
H4SA H 0.817917 0.373166 0.866371 0.086 Uiso 1 1 calc R U . . .
H4SB H 0.887097 0.447032 0.889826 0.086 Uiso 1 1 calc R U . . .
H4SC H 0.841456 0.442740 0.825098 0.086 Uiso 1 1 calc R U . . .
O2S O 0.4660(8) 0.8367(9) 0.5244(6) 0.105(3) Uani 0.548(9) 1 d D U P B 1
N2S N 0.4128(8) 0.7822(8) 0.5971(6) 0.083(2) Uani 0.548(9) 1 d D U P B 1
C21S C 0.4274(11) 0.8365(10) 0.5585(7) 0.086(2) Uani 0.548(9) 1 d D U P B 1
C22S C 0.3721(12) 0.9082(11) 0.5482(8) 0.086(3) Uani 0.548(9) 1 d D U P B 1
H22B H 0.402100 0.959116 0.539116 0.130 Uiso 0.548(9) 1 calc R U P B 1
H22C H 0.352251 0.920660 0.581243 0.130 Uiso 0.548(9) 1 calc R U P B 1
H22D H 0.323193 0.894951 0.517168 0.130 Uiso 0.548(9) 1 calc R U P B 1
C23S C 0.4485(12) 0.6940(10) 0.6066(10) 0.087(3) Uani 0.548(9) 1 d D U P B 1
H23B H 0.410022 0.652776 0.582646 0.130 Uiso 0.548(9) 1 calc R U P B 1
H23C H 0.455442 0.677831 0.645361 0.130 Uiso 0.548(9) 1 calc R U P B 1
H23D H 0.503969 0.692684 0.598050 0.130 Uiso 0.548(9) 1 calc R U P B 1
C24S C 0.3406(11) 0.7901(13) 0.6226(8) 0.086(3) Uani 0.548(9) 1 d D U P B 1
H24A H 0.317147 0.849078 0.616718 0.130 Uiso 0.548(9) 1 calc R U P B 1
H24B H 0.360394 0.778531 0.662352 0.130 Uiso 0.548(9) 1 calc R U P B 1
H24C H 0.296521 0.747859 0.605587 0.130 Uiso 0.548(9) 1 calc R U P B 1
O2T O 0.3441(8) 0.9055(8) 0.5658(6) 0.073(3) Uani 0.452(9) 1 d D U P B 2
N2T N 0.4364(11) 0.7950(11) 0.5734(7) 0.087(2) Uani 0.452(9) 1 d D U P B 2
C21T C 0.3754(11) 0.8386(11) 0.5875(7) 0.084(2) Uani 0.452(9) 1 d D U P B 2
C22T C 0.3512(16) 0.8102(16) 0.6368(8) 0.089(3) Uani 0.452(9) 1 d D U P B 2
H22E H 0.342096 0.861162 0.658085 0.133 Uiso 0.452(9) 1 calc R U P B 2
H22F H 0.396535 0.774090 0.659479 0.133 Uiso 0.452(9) 1 calc R U P B 2
H22G H 0.298573 0.776200 0.625907 0.133 Uiso 0.452(9) 1 calc R U P B 2
C23T C 0.4699(15) 0.7142(13) 0.6041(12) 0.091(3) Uani 0.452(9) 1 d D U P B 2
H23E H 0.452248 0.711973 0.638674 0.136 Uiso 0.452(9) 1 calc R U P B 2
H23F H 0.532060 0.713954 0.612438 0.136 Uiso 0.452(9) 1 calc R U P B 2
H23G H 0.447305 0.663325 0.581397 0.136 Uiso 0.452(9) 1 calc R U P B 2
C24T C 0.4960(14) 0.7947(15) 0.5355(9) 0.096(3) Uani 0.452(9) 1 d D U P B 2
H24D H 0.472406 0.757422 0.503453 0.144 Uiso 0.452(9) 1 calc R U P B 2
H24E H 0.551713 0.772381 0.555712 0.144 Uiso 0.452(9) 1 calc R U P B 2
H24F H 0.502263 0.854164 0.522904 0.144 Uiso 0.452(9) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 97.43(14) . . ?
O1 Zn1 O13 137.26(15) . 2_556 ?
O3 Zn1 O13 110.61(14) . 2_556 ?
O1 Zn1 O2 97.55(14) . 2_556 ?
O3 Zn1 O2 113.59(14) . 2_556 ?
O13 Zn1 O2 99.74(14) 2_556 2_556 ?
O11 Zn2 O8 117.34(14) . . ?
O11 Zn2 O6 113.14(15) . 2_646 ?
O8 Zn2 O6 108.87(15) . 2_646 ?
O11 Zn2 O16 93.67(14) . 3_666 ?
O8 Zn2 O16 106.26(15) . 3_666 ?
O6 Zn2 O16 117.00(14) 2_646 3_666 ?
O9 Zn3 O7 117.26(16) . . ?
O9 Zn3 O5 109.51(16) . 2_646 ?
O7 Zn3 O5 131.71(14) . 2_646 ?
O9 Zn3 O15 94.41(18) . 3_666 ?
O7 Zn3 O15 93.06(14) . 3_666 ?
O5 Zn3 O15 94.80(13) 2_646 3_666 ?
O9 Zn3 O10 87.0(2) . . ?
O7 Zn3 O10 89.16(16) . . ?
O5 Zn3 O10 81.70(17) 2_646 . ?
O15 Zn3 O10 176.49(17) 3_666 . ?
C1 O1 Zn1 130.6(3) . . ?
C24 O2 Zn1 128.2(3) . 2_546 ?
C27 O3 Zn1 116.0(3) . . ?
C34 O5 Zn3 120.1(3) . 2_656 ?
C34 O6 Zn2 126.6(3) . 2_656 ?
C35 O7 Zn3 139.7(3) . . ?
C35 O8 Zn2 126.7(3) . . ?
C36 O9 Zn3 137.5(4) . . ?
C44 O11 Zn2 120.8(3) . . ?
C51 O13 Zn1 107.0(3) . 2_546 ?
C52 O15 Zn3 124.7(3) . 3_666 ?
C52 O16 Zn2 141.7(3) . 3_666 ?
C3 N1 C4 118.8(4) . . ?
C3 N1 C6 120.6(4) . . ?
C4 N1 C6 120.5(4) . . ?
C22 N2 C26 118.4(4) . . ?
C22 N2 C21 122.0(4) . . ?
C26 N2 C21 119.4(4) . . ?
C36 N3 C38 127.1(13) . . ?
C36 N3 C39A 121.1(13) . . ?
C36 N3 C39 116.3(7) . . ?
C38 N3 C39 115.8(12) . . ?
C36 N3 C38A 127(3) . . ?
C39A N3 C38A 110(3) . . ?
O1 C1 C2 120.0(4) . . ?
O1 C1 C5 124.5(4) . . ?
C2 C1 C5 115.4(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
N1 C3 C2 122.2(4) . . ?
N1 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C5 C4 N1 122.0(4) . . ?
C5 C4 H4A 119.0 . . ?
N1 C4 H4A 119.0 . . ?
C4 C5 C1 120.9(4) . . ?
C4 C5 H5A 119.6 . . ?
C1 C5 H5A 119.6 . . ?
N1 C6 C7 111.5(4) . . ?
N1 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C20 C7 C8 119.9(4) . . ?
C20 C7 C6 121.2(4) . . ?
C8 C7 C6 118.8(4) . . ?
C7 C8 C9 122.2(4) . . ?
C7 C8 C13 120.4(4) . . ?
C9 C8 C13 117.4(4) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 C8 119.1(4) . . ?
C12 C13 C8 118.6(4) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 C21 122.1(4) . . ?
C13 C14 C21 117.4(4) . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 C20 120.0(4) . . ?
C16 C15 C20 118.0(4) . . ?
C17 C16 C15 121.6(5) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C7 C20 C19 122.0(4) . . ?
C7 C20 C15 119.8(4) . . ?
C19 C20 C15 118.2(4) . . ?
N2 C21 C14 111.0(4) . . ?
N2 C21 H21A 109.4 . . ?
C14 C21 H21A 109.4 . . ?
N2 C21 H21B 109.4 . . ?
C14 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 N2 122.1(4) . . ?
C23 C22 H22A 119.0 . . ?
N2 C22 H22A 119.0 . . ?
C22 C23 C24 121.3(4) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
O2 C24 C25 123.5(4) . . ?
O2 C24 C23 121.4(4) . . ?
C25 C24 C23 115.0(4) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 N2 122.1(5) . . ?
C25 C26 H26A 118.9 . . ?
N2 C26 H26A 118.9 . . ?
O4 C27 O3 125.6(4) . . ?
O4 C27 C28 119.3(4) . . ?
O3 C27 C28 115.1(4) . . ?
C33 C28 C29 120.4(4) . . ?
C33 C28 C27 119.7(4) . . ?
C29 C28 C27 119.8(4) . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 C34 118.8(4) . . ?
C29 C30 C34 121.3(4) . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 C35 120.8(4) . . ?
C31 C32 C35 120.2(4) . . ?
C28 C33 C32 120.4(4) . . ?
C28 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
O5 C34 O6 124.1(4) . . ?
O5 C34 C30 119.9(4) . . ?
O6 C34 C30 116.0(4) . . ?
O7 C35 O8 125.8(4) . . ?
O7 C35 C32 117.5(4) . . ?
O8 C35 C32 116.6(4) . . ?
O9 C36 N3 123.3(6) . . ?
O9 C36 C37 119.0(5) . . ?
N3 C36 C37 117.7(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N3 C38A H38D 109.5 . . ?
N3 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
N3 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N3 C39A H39D 109.5 . . ?
N3 C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
N3 C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40 O10 Zn3 132.7(5) . . ?
C40 N4 C43 132.2(7) . . ?
C40 N4 C42 113.9(7) . . ?
C43 N4 C42 113.3(6) . . ?
O10 C40 N4 128.5(7) . . ?
O10 C40 C41 116.2(7) . . ?
N4 C40 C41 113.8(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 H43A 109.5 . . ?
N4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 O11 125.5(4) . . ?
O12 C44 C45 121.3(4) . . ?
O11 C44 C45 113.2(4) . . ?
C50 C45 C46 119.5(4) . . ?
C50 C45 C44 121.2(4) . . ?
C46 C45 C44 119.3(4) . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46A 120.2 . . ?
C47 C46 H46A 120.2 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 C51 119.4(4) . . ?
C46 C47 C51 120.0(4) . . ?
C47 C48 C49 120.3(4) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C48 C49 C50 119.6(4) . . ?
C48 C49 C52 121.1(4) . . ?
C50 C49 C52 119.2(4) . . ?
C45 C50 C49 120.4(4) . . ?
C45 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
O14 C51 O13 124.2(4) . . ?
O14 C51 C47 119.3(5) . . ?
O13 C51 C47 116.5(4) . . ?
O16 C52 O15 125.3(5) . . ?
O16 C52 C49 116.5(4) . . ?
O15 C52 C49 118.1(4) . . ?
C1S N1S C4S 124.6(5) . . ?
C1S N1S C3S 118.4(5) . . ?
C4S N1S C3S 117.0(5) . . ?
O1S C1S N1S 120.7(5) . . ?
O1S C1S C2S 121.8(6) . . ?
N1S C1S C2S 117.5(5) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C21S N2S C23S 123.5(14) . . ?
C21S N2S C24S 124.6(13) . . ?
C23S N2S C24S 109.4(13) . . ?
O2S C21S N2S 138.3(16) . . ?
O2S C21S C22S 107.4(15) . . ?
N2S C21S C22S 113.2(14) . . ?
C21S C22S H22B 109.5 . . ?
C21S C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
C21S C22S H22D 109.5 . . ?
H22B C22S H22D 109.5 . . ?
H22C C22S H22D 109.5 . . ?
N2S C23S H23B 109.5 . . ?
N2S C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
N2S C23S H23D 109.5 . . ?
H23B C23S H23D 109.5 . . ?
H23C C23S H23D 109.5 . . ?
N2S C24S H24A 109.5 . . ?
N2S C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
N2S C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
C21T N2T C23T 119.1(16) . . ?
C21T N2T C24T 144.4(16) . . ?
C23T N2T C24T 96.4(14) . . ?
O2T C21T N2T 124.7(16) . . ?
O2T C21T C22T 117.4(16) . . ?
N2T C21T C22T 117.5(16) . . ?
C21T C22T H22E 109.5 . . ?
C21T C22T H22F 109.5 . . ?
H22E C22T H22F 109.5 . . ?
C21T C22T H22G 109.5 . . ?
H22E C22T H22G 109.5 . . ?
H22F C22T H22G 109.5 . . ?
N2T C23T H23E 109.5 . . ?
N2T C23T H23F 109.5 . . ?
H23E C23T H23F 109.5 . . ?
N2T C23T H23G 109.5 . . ?
H23E C23T H23G 109.5 . . ?
H23F C23T H23G 109.5 . . ?
N2T C24T H24D 109.5 . . ?
N2T C24T H24E 109.5 . . ?
H24D C24T H24E 109.5 . . ?
N2T C24T H24F 109.5 . . ?
H24D C24T H24F 109.5 . . ?
H24E C24T H24F 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 O1 1.951(3) . ?
Zn1 O3 1.961(3) . ?
Zn1 O13 1.968(3) 2_556 ?
Zn1 O2 1.999(3) 2_556 ?
Zn2 O11 1.914(3) . ?
Zn2 O8 1.943(3) . ?
Zn2 O6 1.945(3) 2_646 ?
Zn2 O16 1.967(3) 3_666 ?
Zn3 O9 1.968(4) . ?
Zn3 O7 1.992(3) . ?
Zn3 O5 2.002(3) 2_646 ?
Zn3 O15 2.053(3) 3_666 ?
Zn3 O10 2.168(5) . ?
O1 C1 1.279(6) . ?
O2 C24 1.274(6) . ?
O3 C27 1.288(5) . ?
O4 C27 1.232(5) . ?
O5 C34 1.260(5) . ?
O6 C34 1.269(5) . ?
O7 C35 1.258(5) . ?
O8 C35 1.265(6) . ?
O9 C36 1.227(7) . ?
O11 C44 1.294(6) . ?
O12 C44 1.219(6) . ?
O13 C51 1.272(6) . ?
O14 C51 1.237(6) . ?
O15 C52 1.265(5) . ?
O16 C52 1.257(5) . ?
N1 C3 1.354(5) . ?
N1 C4 1.360(6) . ?
N1 C6 1.490(6) . ?
N2 C22 1.355(6) . ?
N2 C26 1.369(6) . ?
N2 C21 1.487(6) . ?
N3 C36 1.297(7) . ?
N3 C38 1.40(2) . ?
N3 C39A 1.44(3) . ?
N3 C39 1.559(14) . ?
N3 C38A 1.59(5) . ?
C1 C2 1.421(6) . ?
C1 C5 1.428(6) . ?
C2 C3 1.364(7) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.358(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.521(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C20 1.410(6) . ?
C7 C8 1.412(6) . ?
C8 C9 1.435(6) . ?
C8 C13 1.438(6) . ?
C9 C10 1.351(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.415(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.362(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.426(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.418(6) . ?
C14 C15 1.405(6) . ?
C14 C21 1.512(6) . ?
C15 C16 1.436(6) . ?
C15 C20 1.439(6) . ?
C16 C17 1.359(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.404(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.361(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.439(6) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.351(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.425(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.424(7) . ?
C25 C26 1.352(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.516(6) . ?
C28 C33 1.381(6) . ?
C28 C29 1.385(6) . ?
C29 C30 1.402(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.382(6) . ?
C30 C34 1.492(6) . ?
C31 C32 1.401(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.399(6) . ?
C32 C35 1.492(6) . ?
C33 H33A 0.9500 . ?
C36 C37 1.501(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
O10 C40 1.218(7) . ?
N4 C40 1.272(8) . ?
N4 C43 1.430(8) . ?
N4 C42 1.548(10) . ?
C40 C41 1.557(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.512(6) . ?
C45 C50 1.392(7) . ?
C45 C46 1.396(6) . ?
C46 C47 1.398(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.380(7) . ?
C47 C51 1.520(6) . ?
C48 C49 1.385(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.404(6) . ?
C49 C52 1.501(7) . ?
C50 H50A 0.9500 . ?
O1S C1S 1.229(6) . ?
N1S C1S 1.347(7) . ?
N1S C4S 1.463(7) . ?
N1S C3S 1.464(7) . ?
C1S C2S 1.481(8) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O2S C21S 1.184(13) . ?
N2S C21S 1.343(13) . ?
N2S C23S 1.470(13) . ?
N2S C24S 1.479(15) . ?
C21S C22S 1.406(16) . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C22S H22D 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C23S H23D 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
O2T C21T 1.211(14) . ?
N2T C21T 1.320(14) . ?
N2T C23T 1.489(15) . ?
N2T C24T 1.522(15) . ?
C21T C22T 1.455(17) . ?
C22T H22E 0.9800 . ?
C22T H22F 0.9800 . ?
C22T H22G 0.9800 . ?
C23T H23E 0.9800 . ?
C23T H23F 0.9800 . ?
C23T H23G 0.9800 . ?
C24T H24D 0.9800 . ?
C24T H24E 0.9800 . ?
C24T H24F 0.9800 . ?
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
_geom_hbond_publ_flag
C2 H2A O1S 0.95 2.36 3.295(6) 166.1 . yes
C3 H3A O14 0.95 2.27 3.179(6) 161.0 4_666 yes
C4 H4A O2T^b 0.95 2.54 3.288(14) 135.6 2_546 yes
C6 H6B O4 0.99 2.42 3.109(6) 125.8 3_667 yes
C22 H22A O4 0.95 2.24 3.066(6) 144.6 1_545 yes
C25 H25A O3 0.95 2.34 3.192(6) 148.5 2_546 yes
C37 H37C O12 0.98 2.49 3.399(9) 153.7 2_656 yes
C38^a H38C^a O12 0.98 2.65 3.44(3) 138.5 2_656 yes
C38A^b H38F^b O12 0.98 2.53 3.19(7) 124.5 2_656 yes
C41 H41B O12 0.98 2.52 3.400(10) 148.7 2_656 yes
C43 H43A O13 0.98 2.57 3.481(7) 154.3 2_656 yes
C43 H43B O2T^b 0.98 2.46 3.377(15) 156.4 2_646 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 -174.9(3) . . . . ?
Zn1 O1 C1 C5 1.9(7) . . . . ?
O1 C1 C2 C3 175.1(4) . . . . ?
C5 C1 C2 C3 -2.0(7) . . . . ?
C4 N1 C3 C2 0.5(7) . . . . ?
C6 N1 C3 C2 -176.5(4) . . . . ?
C1 C2 C3 N1 1.1(7) . . . . ?
C3 N1 C4 C5 -0.9(7) . . . . ?
C6 N1 C4 C5 176.1(4) . . . . ?
N1 C4 C5 C1 -0.2(7) . . . . ?
O1 C1 C5 C4 -175.3(4) . . . . ?
C2 C1 C5 C4 1.6(7) . . . . ?
C3 N1 C6 C7 -114.1(4) . . . . ?
C4 N1 C6 C7 69.0(5) . . . . ?
N1 C6 C7 C20 -106.6(5) . . . . ?
N1 C6 C7 C8 75.4(5) . . . . ?
C20 C7 C8 C9 -174.6(4) . . . . ?
C6 C7 C8 C9 3.5(7) . . . . ?
C20 C7 C8 C13 6.1(7) . . . . ?
C6 C7 C8 C13 -175.9(4) . . . . ?
C7 C8 C9 C10 -177.0(5) . . . . ?
C13 C8 C9 C10 2.4(7) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 1.3(7) . . . . ?
C11 C12 C13 C14 -179.9(5) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C7 C8 C13 C14 -2.5(7) . . . . ?
C9 C8 C13 C14 178.1(4) . . . . ?
C7 C8 C13 C12 178.4(4) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C12 C13 C14 C15 176.1(4) . . . . ?
C8 C13 C14 C15 -3.0(7) . . . . ?
C12 C13 C14 C21 -3.6(7) . . . . ?
C8 C13 C14 C21 177.3(4) . . . . ?
C13 C14 C15 C16 -175.0(5) . . . . ?
C21 C14 C15 C16 4.6(7) . . . . ?
C13 C14 C15 C20 4.9(7) . . . . ?
C21 C14 C15 C20 -175.4(4) . . . . ?
C14 C15 C16 C17 180.0(5) . . . . ?
C20 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C8 C7 C20 C19 176.2(4) . . . . ?
C6 C7 C20 C19 -1.8(7) . . . . ?
C8 C7 C20 C15 -4.1(7) . . . . ?
C6 C7 C20 C15 177.9(4) . . . . ?
C18 C19 C20 C7 -178.0(5) . . . . ?
C18 C19 C20 C15 2.3(7) . . . . ?
C14 C15 C20 C7 -1.4(7) . . . . ?
C16 C15 C20 C7 178.6(4) . . . . ?
C14 C15 C20 C19 178.4(4) . . . . ?
C16 C15 C20 C19 -1.7(6) . . . . ?
C22 N2 C21 C14 125.9(4) . . . . ?
C26 N2 C21 C14 -50.0(5) . . . . ?
C15 C14 C21 N2 112.7(5) . . . . ?
C13 C14 C21 N2 -67.6(5) . . . . ?
C26 N2 C22 C23 2.9(7) . . . . ?
C21 N2 C22 C23 -173.0(4) . . . . ?
N2 C22 C23 C24 0.8(7) . . . . ?
Zn1 O2 C24 C25 -8.4(7) 2_546 . . . ?
Zn1 O2 C24 C23 171.3(3) 2_546 . . . ?
C22 C23 C24 O2 175.3(4) . . . . ?
C22 C23 C24 C25 -5.0(7) . . . . ?
O2 C24 C25 C26 -174.6(5) . . . . ?
C23 C24 C25 C26 5.8(7) . . . . ?
C24 C25 C26 N2 -2.4(8) . . . . ?
C22 N2 C26 C25 -2.1(7) . . . . ?
C21 N2 C26 C25 173.9(4) . . . . ?
Zn1 O3 C27 O4 -29.4(6) . . . . ?
Zn1 O3 C27 C28 149.3(3) . . . . ?
O4 C27 C28 C33 162.9(4) . . . . ?
O3 C27 C28 C33 -15.9(6) . . . . ?
O4 C27 C28 C29 -14.4(6) . . . . ?
O3 C27 C28 C29 166.8(4) . . . . ?
C33 C28 C29 C30 -0.5(7) . . . . ?
C27 C28 C29 C30 176.8(4) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C34 176.7(4) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
C34 C30 C31 C32 -176.3(4) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C30 C31 C32 C35 -178.9(4) . . . . ?
C29 C28 C33 C32 1.2(7) . . . . ?
C27 C28 C33 C32 -176.1(4) . . . . ?
C31 C32 C33 C28 -0.6(7) . . . . ?
C35 C32 C33 C28 177.7(4) . . . . ?
Zn3 O5 C34 O6 46.6(6) 2_656 . . . ?
Zn3 O5 C34 C30 -132.6(4) 2_656 . . . ?
Zn2 O6 C34 O5 16.9(7) 2_656 . . . ?
Zn2 O6 C34 C30 -163.8(3) 2_656 . . . ?
C31 C30 C34 O5 165.7(4) . . . . ?
C29 C30 C34 O5 -11.8(7) . . . . ?
C31 C30 C34 O6 -13.7(7) . . . . ?
C29 C30 C34 O6 168.9(4) . . . . ?
Zn3 O7 C35 O8 -9.1(9) . . . . ?
Zn3 O7 C35 C32 170.7(4) . . . . ?
Zn2 O8 C35 O7 -7.1(8) . . . . ?
Zn2 O8 C35 C32 173.2(3) . . . . ?
C33 C32 C35 O7 -176.4(5) . . . . ?
C31 C32 C35 O7 1.9(7) . . . . ?
C33 C32 C35 O8 3.4(7) . . . . ?
C31 C32 C35 O8 -178.3(4) . . . . ?
Zn3 O9 C36 N3 167.4(5) . . . . ?
Zn3 O9 C36 C37 -13.9(10) . . . . ?
C38 N3 C36 O9 -179.1(12) . . . . ?
C39A N3 C36 O9 31(2) . . . . ?
C39 N3 C36 O9 -9.7(12) . . . . ?
C38A N3 C36 O9 -165(3) . . . . ?
C38 N3 C36 C37 2.2(14) . . . . ?
C39A N3 C36 C37 -147(2) . . . . ?
C39 N3 C36 C37 171.5(9) . . . . ?
C38A N3 C36 C37 17(3) . . . . ?
Zn3 O10 C40 N4 -131.5(7) . . . . ?
Zn3 O10 C40 C41 63.5(9) . . . . ?
C43 N4 C40 O10 -173.5(7) . . . . ?
C42 N4 C40 O10 15.8(12) . . . . ?
C43 N4 C40 C41 -8.2(12) . . . . ?
C42 N4 C40 C41 -178.8(7) . . . . ?
Zn2 O11 C44 O12 5.7(6) . . . . ?
Zn2 O11 C44 C45 -174.6(3) . . . . ?
O12 C44 C45 C50 -173.1(4) . . . . ?
O11 C44 C45 C50 7.1(6) . . . . ?
O12 C44 C45 C46 8.2(7) . . . . ?
O11 C44 C45 C46 -171.6(4) . . . . ?
C50 C45 C46 C47 -0.3(6) . . . . ?
C44 C45 C46 C47 178.5(4) . . . . ?
C45 C46 C47 C48 0.2(7) . . . . ?
C45 C46 C47 C51 -178.7(4) . . . . ?
C46 C47 C48 C49 -0.6(6) . . . . ?
C51 C47 C48 C49 178.3(4) . . . . ?
C47 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C49 C52 -174.2(4) . . . . ?
C46 C45 C50 C49 0.8(6) . . . . ?
C44 C45 C50 C49 -177.9(4) . . . . ?
C48 C49 C50 C45 -1.2(6) . . . . ?
C52 C49 C50 C45 174.2(4) . . . . ?
Zn1 O13 C51 O14 -4.1(6) 2_546 . . . ?
Zn1 O13 C51 C47 174.6(3) 2_546 . . . ?
C48 C47 C51 O14 0.0(6) . . . . ?
C46 C47 C51 O14 178.9(4) . . . . ?
C48 C47 C51 O13 -178.8(4) . . . . ?
C46 C47 C51 O13 0.2(6) . . . . ?
Zn2 O16 C52 O15 7.3(8) 3_666 . . . ?
Zn2 O16 C52 C49 -170.9(3) 3_666 . . . ?
Zn3 O15 C52 O16 -16.9(6) 3_666 . . . ?
Zn3 O15 C52 C49 161.3(3) 3_666 . . . ?
C48 C49 C52 O16 179.3(4) . . . . ?
C50 C49 C52 O16 4.0(6) . . . . ?
C48 C49 C52 O15 1.1(6) . . . . ?
C50 C49 C52 O15 -174.3(4) . . . . ?
C4S N1S C1S O1S 179.2(6) . . . . ?
C3S N1S C1S O1S -1.7(8) . . . . ?
C4S N1S C1S C2S -2.3(9) . . . . ?
C3S N1S C1S C2S 176.8(6) . . . . ?
C23S N2S C21S O2S 0(3) . . . . ?
C24S N2S C21S O2S -160(2) . . . . ?
C23S N2S C21S C22S 166.1(18) . . . . ?
C24S N2S C21S C22S 6(2) . . . . ?
C23T N2T C21T O2T 179(2) . . . . ?
C24T N2T C21T O2T 3(5) . . . . ?
C23T N2T C21T C22T 7(3) . . . . ?
C24T N2T C21T C22T -170(3) . . . . ?
