#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:37:23 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/00/7250044.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_7250044
loop_
_publ_author_name
'Zhao, Fang-Hua'
'Li, Yu-Shuo'
'Li, Shu-Qi'
'Wu, Xiao-Hong'
'He, Yuan-Chun'
'Li, Zhong-Lin'
_publ_section_title
;
 A stable two-fold interpenetrated 3D Zn(ii) MOF for fluorescence sensing
 of uric acid and tryptophan
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2223
_journal_page_last               2232
_journal_paper_doi               10.1039/D4CE01283F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C98 H90 N16 O17 Zn4'
_chemical_formula_weight         2025.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.572(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9836(9)
_cell_length_b                   17.9846(8)
_cell_length_c                   14.1550(7)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.54
_cell_volume                     4538.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76211
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.265
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0376
_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)+(0.0566P)²+4.5642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6606
_reflns_number_total             7980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01283f2.cif
_cod_data_source_block           ceshi_0m
_cod_depositor_comments          'Adding full bibliography for 7250044.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250044
_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   0.807
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C4 C 0.7006(2) 0.4381(2) 0.4445(2) 0.0510(9) Uani 1 1 d . . . . .
H4 H 0.697519 0.450302 0.507696 0.061 Uiso 1 1 calc R U . . .
C2 C 0.68505(17) 0.43865(16) 0.2878(2) 0.0367(7) Uani 1 1 d . . . . .
C6 C 0.4387(2) 0.41793(19) 0.3668(3) 0.0529(9) Uani 1 1 d . . . . .
H6 H 0.426406 0.367978 0.371634 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5127(2) 0.43941(18) 0.3690(2) 0.0485(8) Uani 1 1 d . . . . .
H7 H 0.549997 0.403253 0.374771 0.058 Uiso 1 1 calc R U . . .
C8 C 0.53258(17) 0.51317(16) 0.3630(2) 0.0375(7) Uani 1 1 d . . . . .
C9 C 0.47603(17) 0.56809(16) 0.3552(2) 0.0352(6) Uani 1 1 d . . . . .
C10 C 0.40219(18) 0.54533(18) 0.3517(2) 0.0441(8) Uani 1 1 d . . . . .
H10 H 0.364299 0.580866 0.345476 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3835(2) 0.4714(2) 0.3573(3) 0.0517(8) Uani 1 1 d . . . . .
H11 H 0.333410 0.457540 0.354609 0.062 Uiso 1 1 calc R U . . .
C12 C 0.49787(17) 0.64952(16) 0.3518(2) 0.0413(7) Uani 1 1 d . . . . .
H12A H 0.539070 0.659212 0.401756 0.050 Uiso 1 1 calc R U . . .
H12B H 0.515315 0.659757 0.291156 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3780(2) 0.7074(2) 0.1930(2) 0.0629(11) Uani 1 1 d . . . . .
H13A H 0.332830 0.727720 0.158995 0.094 Uiso 1 1 calc R U . . .
H13B H 0.379386 0.654749 0.182032 0.094 Uiso 1 1 calc R U . . .
H13C H 0.420701 0.730379 0.170921 0.094 Uiso 1 1 calc R U . . .
C14 C 0.37961(17) 0.72177(16) 0.2966(2) 0.0360(7) Uani 1 1 d . . . . .
C15 C 0.35350(19) 0.76176(19) 0.4325(2) 0.0454(8) Uani 1 1 d . . . . .
H15 H 0.328764 0.784750 0.478301 0.055 Uiso 1 1 calc R U . . .
C16 C 0.41925(19) 0.72586(18) 0.4501(2) 0.0452(8) Uani 1 1 d . . . . .
H16 H 0.448168 0.719692 0.509096 0.054 Uiso 1 1 calc R U . . .
C17 C 0.15763(17) 0.82540(16) 0.4296(2) 0.0380(7) Uani 1 1 d . . . . .
C18 C 0.10608(15) 0.86220(15) 0.4916(2) 0.0320(6) Uani 1 1 d . . . . .
C19 C 0.09012(16) 0.82913(15) 0.5769(2) 0.0346(6) Uani 1 1 d . . . . .
C21 C 0.03652(18) 0.86102(17) 0.6251(2) 0.0413(7) Uani 1 1 d . . . . .
H21 H 0.023507 0.837688 0.679232 0.050 Uiso 1 1 calc R U . . .
C22 C 0.00171(18) 0.92676(17) 0.5950(2) 0.0415(7) Uani 1 1 d . . . . .
H22 H -0.034466 0.946492 0.629071 0.050 Uiso 1 1 calc R U . . .
C23 C 0.01913(15) 0.96409(14) 0.5155(2) 0.0305(6) Uani 1 1 d . . . . .
C24 C 0.07085(16) 0.92979(15) 0.4639(2) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.082371 0.952833 0.408833 0.040 Uiso 1 1 calc R U . . .
C25 C 0.47805(19) 0.46618(19) 1.0093(2) 0.0479(9) Uani 1 1 d . . . . .
C26 C 0.4540(3) 0.4542(3) 1.0977(3) 0.0931(19) Uani 1 1 d . . . . .
H26 H 0.466437 0.488243 1.146678 0.112 Uiso 1 1 calc R U . . .
C27 C 0.4121(3) 0.3925(3) 1.1134(3) 0.0872(17) Uani 1 1 d . . . . .
H27 H 0.398042 0.385085 1.173677 0.105 Uiso 1 1 calc R U . . .
C28 C 0.39031(18) 0.34146(18) 1.0432(2) 0.0442(8) Uani 1 1 d . . . . .
C29 C 0.41502(15) 0.35159(15) 0.95458(19) 0.0316(6) Uani 1 1 d . . . . .
C30 C 0.45975(16) 0.41261(16) 0.9407(2) 0.0344(6) Uani 1 1 d . . . . .
H30 H 0.478129 0.417460 0.882642 0.041 Uiso 1 1 calc R U . . .
C31 C 0.39021(18) 0.30496(15) 0.8678(2) 0.0375(7) Uani 1 1 d . . . . .
C33 C 0.1785(2) 0.4292(2) 0.8004(3) 0.0615(10) Uani 1 1 d . . . . .
H33A H 0.134526 0.403970 0.815562 0.092 Uiso 1 1 calc R U . . .
H33B H 0.176309 0.480589 0.818072 0.092 Uiso 1 1 calc R U . . .
H33C H 0.222346 0.406668 0.834901 0.092 Uiso 1 1 calc R U . . .
C34 C 0.18217(17) 0.42342(16) 0.6966(2) 0.0391(7) Uani 1 1 d . . . . .
C35 C 0.1600(2) 0.4455(2) 0.5437(3) 0.0564(9) Uani 1 1 d . . . . .
H35 H 0.141143 0.466085 0.485116 0.068 Uiso 1 1 calc R U . . .
C36 C 0.20767(19) 0.38806(18) 0.5581(2) 0.0483(8) Uani 1 1 d . . . . .
H36 H 0.228063 0.362047 0.510876 0.058 Uiso 1 1 calc R U . . .
C37 C 0.09174(18) 0.52701(18) 0.6491(3) 0.0520(9) Uani 1 1 d . . . . .
H37A H 0.089136 0.563464 0.598252 0.062 Uiso 1 1 calc R U . . .
H37B H 0.110488 0.551854 0.708274 0.062 Uiso 1 1 calc R U . . .
C38 C 0.01320(18) 0.49734(17) 0.6557(2) 0.0451(8) Uani 1 1 d . . . . .
C39 C -0.0096(2) 0.4275(2) 0.6212(3) 0.0605(10) Uani 1 1 d . . . . .
H39 H 0.023945 0.398121 0.593116 0.073 Uiso 1 1 calc R U . . .
C40 C -0.0801(2) 0.4005(2) 0.6273(3) 0.0705(12) Uani 1 1 d . . . . .
H40 H -0.094226 0.353969 0.602537 0.085 Uiso 1 1 calc R U . . .
C41 C -0.1294(2) 0.4425(3) 0.6702(3) 0.0710(12) Uani 1 1 d . . . . .
H41 H -0.176777 0.424039 0.676726 0.085 Uiso 1 1 calc R U . . .
C42 C -0.1085(2) 0.5131(2) 0.7040(3) 0.0615(10) Uani 1 1 d . . . . .
H42 H -0.142499 0.541887 0.732123 0.074 Uiso 1 1 calc R U . . .
C43 C -0.03756(18) 0.54150(19) 0.6964(2) 0.0456(8) Uani 1 1 d . . . . .
C49 C 0.7567(6) 0.5709(5) 0.8296(9) 0.095(3) Uani 0.5 1 d D . P . .
C50 C 0.7535(10) 0.5070(9) 0.8976(14) 0.277(17) Uani 0.5 1 d D . P . .
N3 N 0.43539(14) 0.70002(13) 0.36386(18) 0.0366(6) Uani 1 1 d . . . . .
N4 N 0.32809(13) 0.75943(13) 0.33620(17) 0.0355(5) Uani 1 1 d . . . . .
N7 N 0.14418(15) 0.46804(14) 0.6308(2) 0.0456(7) Uani 1 1 d . . . . .
N8 N 0.22143(14) 0.37402(13) 0.65418(18) 0.0376(6) Uani 1 1 d . . . . .
O1 O 0.16996(11) 0.85864(11) 0.35459(13) 0.0375(5) Uani 1 1 d . . . . .
O2 O 0.18247(16) 0.76341(14) 0.4511(2) 0.0666(8) Uani 1 1 d . . . . .
O5 O 0.32388(15) 0.31647(15) 0.83315(18) 0.0640(7) Uani 1 1 d . . . . .
O6 O 0.43564(16) 0.26516(15) 0.8338(2) 0.0704(8) Uani 1 1 d . . . . .
O9 O 0.7396(7) 0.4358(8) 0.862(2) 0.47(3) Uani 0.5 1 d D . P . .
Zn1 Zn 0.23093(2) 0.80410(2) 0.27027(2) 0.03015(10) Uani 1 1 d . . . . .
Zn2 Zn 0.26820(2) 0.28174(2) 0.71613(2) 0.03202(10) Uani 1 1 d . . . . .
C20 C 0.12685(17) 0.75972(17) 0.6230(2) 0.0387(7) Uani 1 1 d . . . . .
O3 O 0.18521(13) 0.77303(12) 0.68350(17) 0.0508(6) Uani 1 1 d . . . . .
O4 O 0.09677(14) 0.69943(12) 0.6088(2) 0.0568(6) Uani 1 1 d . . . . .
O8 O 0.34735(15) 0.21689(14) 1.0241(2) 0.0630(7) Uani 1 1 d . . . . .
C32 C 0.34374(17) 0.27590(18) 1.0658(2) 0.0400(7) Uani 1 1 d . . . . .
O7 O 0.30325(14) 0.28891(12) 1.13153(17) 0.0539(6) Uani 1 1 d . . . . .
N2 N 0.66566(14) 0.47421(14) 0.36508(19) 0.0419(6) Uani 1 1 d . . . . .
C5 C 0.61357(18) 0.53694(17) 0.3657(3) 0.0475(8) Uani 1 1 d . . . . .
H5A H 0.617970 0.568358 0.310978 0.057 Uiso 1 1 calc R U . . .
H5B H 0.627895 0.566353 0.422595 0.057 Uiso 1 1 calc R U . . .
N1 N 0.73057(13) 0.38269(13) 0.31489(17) 0.0328(5) Uani 1 1 d . . . . .
C3 C 0.73983(18) 0.38176(18) 0.4133(2) 0.0426(7) Uani 1 1 d . . . . .
H3 H 0.768602 0.347665 0.451640 0.051 Uiso 1 1 calc R U . . .
C1 C 0.6580(2) 0.4586(2) 0.1881(3) 0.0630(10) Uani 1 1 d . . . . .
H1A H 0.691401 0.438316 0.147056 0.094 Uiso 1 1 calc R U . . .
H1B H 0.656522 0.511711 0.181715 0.094 Uiso 1 1 calc R U . . .
H1C H 0.608619 0.438653 0.170563 0.094 Uiso 1 1 calc R U . . .
N6 N -0.07793(15) 0.67098(16) 0.7172(2) 0.0475(7) Uani 1 1 d . . . . .
C45 C -0.12439(19) 0.6942(2) 0.7783(2) 0.0495(8) Uani 1 1 d . . . . .
C48 C -0.01557(19) 0.6190(2) 0.7337(3) 0.0528(9) Uani 1 1 d . . . . .
H48A H 0.001507 0.616127 0.801561 0.063 Uiso 1 1 calc R U . . .
H48B H 0.025717 0.637163 0.702473 0.063 Uiso 1 1 calc R U . . .
N5 N -0.18025(15) 0.73283(15) 0.73319(18) 0.0450(6) Uani 1 1 d . . . . .
C46 C -0.1686(2) 0.7358(2) 0.6395(2) 0.0546(9) Uani 1 1 d . . . . .
H46 H -0.199433 0.759734 0.590962 0.066 Uiso 1 1 calc R U . . .
C47 C -0.1055(2) 0.6984(2) 0.6293(3) 0.0577(10) Uani 1 1 d . . . . .
H47 H -0.084504 0.692243 0.573163 0.069 Uiso 1 1 calc R U . . .
C44 C -0.1116(3) 0.6799(3) 0.8829(3) 0.0923(18) Uani 1 1 d . . . . .
H44A H -0.063767 0.699811 0.909183 0.138 Uiso 1 1 calc R U . . .
H44B H -0.112264 0.627291 0.894328 0.138 Uiso 1 1 calc R U . . .
H44C H -0.150466 0.703356 0.912648 0.138 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C3 C4 N2 106.9(3) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N1 C2 N2 109.9(3) . . ?
N1 C2 C1 125.2(3) . . ?
N2 C2 C1 124.9(3) . . ?
C11 C6 C7 119.2(3) . . ?
C11 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 C5 121.8(3) . . ?
C9 C8 C5 119.0(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C12 122.3(3) . . ?
C8 C9 C12 119.4(3) . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C6 C11 C10 120.1(3) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
N3 C12 C9 112.8(2) . . ?
N3 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 N3 110.2(3) . . ?
N4 C14 C13 125.5(3) . . ?
N3 C14 C13 124.3(3) . . ?
C16 C15 N4 109.8(3) . . ?
C16 C15 H15 125.1 . . ?
N4 C15 H15 125.1 . . ?
C15 C16 N3 106.4(3) . . ?
C15 C16 H16 126.8 . . ?
N3 C16 H16 126.8 . . ?
O2 C17 O1 122.8(3) . . ?
O2 C17 C18 119.1(3) . . ?
O1 C17 C18 118.0(2) . . ?
C24 C18 C19 118.0(2) . . ?
C24 C18 C17 120.4(3) . . ?
C19 C18 C17 121.5(2) . . ?
C21 C19 C18 118.9(3) . . ?
C21 C19 C20 115.0(3) . . ?
C18 C19 C20 126.1(3) . . ?
C19 C21 C22 121.5(3) . . ?
C19 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 116.7(2) . . ?
C22 C23 C23 120.8(3) . 3_576 ?
C24 C23 C23 122.5(3) . 3_576 ?
C23 C24 C18 122.9(3) . . ?
C23 C24 H24 118.6 . . ?
C18 C24 H24 118.6 . . ?
C30 C25 C26 116.8(3) . . ?
C30 C25 C25 121.9(3) . 3_667 ?
C26 C25 C25 121.3(4) . 3_667 ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 122.1(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C29 118.0(3) . . ?
C27 C28 C32 118.9(3) . . ?
C29 C28 C32 123.1(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 C31 116.1(2) . . ?
C28 C29 C31 124.4(3) . . ?
C25 C30 C29 122.8(3) . . ?
C25 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
O6 C31 O5 126.4(3) . . ?
O6 C31 C29 120.1(3) . . ?
O5 C31 C29 113.2(3) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C34 N7 109.8(3) . . ?
N8 C34 C33 126.2(3) . . ?
N7 C34 C33 124.0(3) . . ?
C36 C35 N7 107.3(3) . . ?
C36 C35 H35 126.4 . . ?
N7 C35 H35 126.4 . . ?
C35 C36 N8 108.7(3) . . ?
C35 C36 H36 125.6 . . ?
N8 C36 H36 125.6 . . ?
N7 C37 C38 112.4(3) . . ?
N7 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N7 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C43 118.8(3) . . ?
C39 C38 C37 121.9(3) . . ?
C43 C38 C37 119.3(3) . . ?
C40 C39 C38 122.0(4) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 121.2(4) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C38 C43 C42 118.8(3) . . ?
C38 C43 C48 120.8(3) . . ?
C42 C43 C48 120.5(3) . . ?
O9 C50 C49 119.3(11) . . ?
C14 N3 C16 107.8(2) . . ?
C14 N3 C12 127.3(3) . . ?
C16 N3 C12 124.5(3) . . ?
C14 N4 C15 105.9(2) . . ?
C14 N4 Zn1 127.7(2) . . ?
C15 N4 Zn1 126.42(19) . . ?
C34 N7 C35 107.5(3) . . ?
C34 N7 C37 126.1(3) . . ?
C35 N7 C37 126.2(3) . . ?
C34 N8 C36 106.7(3) . . ?
C34 N8 Zn2 125.0(2) . . ?
C36 N8 Zn2 126.5(2) . . ?
C17 O1 Zn1 116.34(18) . . ?
C31 O5 Zn2 130.4(2) . . ?
O3 Zn1 O1 120.50(10) 4_575 . ?
O3 Zn1 N4 105.79(10) 4_575 . ?
O1 Zn1 N4 115.38(9) . . ?
O3 Zn1 N1 105.51(10) 4_575 2_655 ?
O1 Zn1 N1 105.72(9) . 2_655 ?
N4 Zn1 N1 101.95(10) . 2_655 ?
O7 Zn2 O5 125.37(11) 4_565 . ?
O7 Zn2 N8 115.46(10) 4_565 . ?
O5 Zn2 N8 104.37(11) . . ?
O7 Zn2 N5 105.74(11) 4_565 2_546 ?
O5 Zn2 N5 100.28(12) . 2_546 ?
N8 Zn2 N5 102.25(11) . 2_546 ?
O4 C20 O3 125.6(3) . . ?
O4 C20 C19 120.2(3) . . ?
O3 C20 C19 113.8(3) . . ?
C20 O3 Zn1 121.6(2) . 4_576 ?
O8 C32 O7 125.7(3) . . ?
O8 C32 C28 120.8(3) . . ?
O7 C32 C28 113.5(3) . . ?
C32 O7 Zn2 127.0(2) . 4_566 ?
C2 N2 C4 107.4(2) . . ?
C2 N2 C5 127.0(3) . . ?
C4 N2 C5 125.6(3) . . ?
N2 C5 C8 113.3(3) . . ?
N2 C5 H5A 108.9 . . ?
C8 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C8 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C2 N1 C3 106.9(2) . . ?
C2 N1 Zn1 127.0(2) . 2_645 ?
C3 N1 Zn1 125.67(19) . 2_645 ?
C4 C3 N1 108.9(3) . . ?
C4 C3 H3 125.5 . . ?
N1 C3 H3 125.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C45 N6 C47 106.9(3) . . ?
C45 N6 C48 128.8(3) . . ?
C47 N6 C48 123.8(3) . . ?
N5 C45 N6 110.6(3) . . ?
N5 C45 C44 125.5(3) . . ?
N6 C45 C44 123.8(3) . . ?
N6 C48 C43 111.9(3) . . ?
N6 C48 H48A 109.2 . . ?
C43 C48 H48A 109.2 . . ?
N6 C48 H48B 109.2 . . ?
C43 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C45 N5 C46 106.6(3) . . ?
C45 N5 Zn2 129.9(2) . 2_556 ?
C46 N5 Zn2 123.5(2) . 2_556 ?
C47 C46 N5 108.9(3) . . ?
C47 C46 H46 125.6 . . ?
N5 C46 H46 125.6 . . ?
C46 C47 N6 107.0(3) . . ?
C46 C47 H47 126.5 . . ?
N6 C47 H47 126.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C4 C3 1.342(4) . ?
C4 N2 1.376(4) . ?
C4 H4 0.9300 . ?
C2 N1 1.322(4) . ?
C2 N2 1.352(4) . ?
C2 C1 1.475(5) . ?
C6 C11 1.376(5) . ?
C6 C7 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(4) . ?
C8 C5 1.514(4) . ?
C9 C10 1.384(4) . ?
C9 C12 1.519(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.472(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.486(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N4 1.330(4) . ?
C14 N3 1.347(4) . ?
C15 C16 1.341(4) . ?
C15 N4 1.380(4) . ?
C15 H15 0.9300 . ?
C16 N3 1.373(4) . ?
C16 H16 0.9300 . ?
C17 O2 1.224(4) . ?
C17 O1 1.263(3) . ?
C17 C18 1.511(4) . ?
C18 C24 1.403(4) . ?
C18 C19 1.410(4) . ?
C19 C21 1.377(4) . ?
C19 C20 1.519(4) . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(4) . ?
C23 C23 1.502(5) 3_576 ?
C24 H24 0.9300 . ?
C25 C30 1.376(4) . ?
C25 C26 1.394(4) . ?
C25 C25 1.493(6) 3_667 ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(4) . ?
C28 C32 1.505(4) . ?
C29 C30 1.390(4) . ?
C29 C31 1.506(4) . ?
C30 H30 0.9300 . ?
C31 O6 1.231(4) . ?
C31 O5 1.246(4) . ?
C33 C34 1.484(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N8 1.327(4) . ?
C34 N7 1.346(4) . ?
C35 C36 1.341(5) . ?
C35 N7 1.363(4) . ?
C35 H35 0.9300 . ?
C36 N8 1.373(4) . ?
C36 H36 0.9300 . ?
C37 N7 1.465(4) . ?
C37 C38 1.524(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.391(5) . ?
C38 C43 1.391(4) . ?
C39 C40 1.370(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.391(5) . ?
C42 H42 0.9300 . ?
C43 C48 1.524(5) . ?
C49 C50 1.506(9) . ?
C50 O9 1.387(10) . ?
N4 Zn1 2.035(2) . ?
N8 Zn2 2.009(2) . ?
O1 Zn1 1.9834(18) . ?
O5 Zn2 1.923(2) . ?
Zn1 O3 1.960(2) 4_575 ?
Zn1 N1 2.037(2) 2_655 ?
Zn2 O7 1.909(2) 4_565 ?
Zn2 N5 2.022(3) 2_546 ?
C20 O4 1.217(4) . ?
C20 O3 1.286(4) . ?
O8 C32 1.221(4) . ?
C32 O7 1.276(4) . ?
N2 C5 1.467(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N1 C3 1.380(4) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N6 C45 1.345(4) . ?
N6 C47 1.369(4) . ?
N6 C48 1.456(4) . ?
C45 N5 1.315(4) . ?
C45 C44 1.492(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
N5 C46 1.370(4) . ?
C46 C47 1.344(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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
C11 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C5 179.9(3) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C5 C8 C9 C10 179.2(3) . . . . ?
C7 C8 C9 C12 178.0(3) . . . . ?
C5 C8 C9 C12 -1.3(4) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C12 C9 C10 C11 -178.3(3) . . . . ?
C7 C6 C11 C10 -1.1(5) . . . . ?
C9 C10 C11 C6 0.2(5) . . . . ?
C10 C9 C12 N3 11.4(4) . . . . ?
C8 C9 C12 N3 -168.0(3) . . . . ?
N4 C15 C16 N3 -0.4(4) . . . . ?
O2 C17 C18 C24 -173.7(3) . . . . ?
O1 C17 C18 C24 2.6(4) . . . . ?
O2 C17 C18 C19 4.4(5) . . . . ?
O1 C17 C18 C19 -179.3(3) . . . . ?
C24 C18 C19 C21 5.2(4) . . . . ?
C17 C18 C19 C21 -173.0(3) . . . . ?
C24 C18 C19 C20 -174.8(3) . . . . ?
C17 C18 C19 C20 7.0(5) . . . . ?
C18 C19 C21 C22 -4.1(5) . . . . ?
C20 C19 C21 C22 176.0(3) . . . . ?
C19 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 3.5(5) . . . . ?
C21 C22 C23 C23 -179.5(3) . . . 3_576 ?
C22 C23 C24 C18 -2.1(4) . . . . ?
C23 C23 C24 C18 -179.1(3) 3_576 . . . ?
C19 C18 C24 C23 -2.2(4) . . . . ?
C17 C18 C24 C23 176.0(3) . . . . ?
C30 C25 C26 C27 -1.9(8) . . . . ?
C25 C25 C26 C27 178.5(5) 3_667 . . . ?
C25 C26 C27 C28 -1.9(9) . . . . ?
C26 C27 C28 C29 3.1(8) . . . . ?
C26 C27 C28 C32 -179.3(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C32 C28 C29 C30 -178.0(3) . . . . ?
C27 C28 C29 C31 -173.9(4) . . . . ?
C32 C28 C29 C31 8.5(5) . . . . ?
C26 C25 C30 C29 4.5(6) . . . . ?
C25 C25 C30 C29 -175.9(4) 3_667 . . . ?
C28 C29 C30 C25 -3.4(5) . . . . ?
C31 C29 C30 C25 170.6(3) . . . . ?
C30 C29 C31 O6 71.8(4) . . . . ?
C28 C29 C31 O6 -114.6(4) . . . . ?
C30 C29 C31 O5 -102.7(3) . . . . ?
C28 C29 C31 O5 70.9(4) . . . . ?
N7 C35 C36 N8 0.5(4) . . . . ?
N7 C37 C38 C39 -17.2(5) . . . . ?
N7 C37 C38 C43 163.6(3) . . . . ?
C43 C38 C39 C40 -1.0(6) . . . . ?
C37 C38 C39 C40 179.8(4) . . . . ?
C38 C39 C40 C41 -1.3(6) . . . . ?
C39 C40 C41 C42 2.3(6) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C39 C38 C43 C42 2.2(5) . . . . ?
C37 C38 C43 C42 -178.5(3) . . . . ?
C39 C38 C43 C48 -179.0(3) . . . . ?
C37 C38 C43 C48 0.3(5) . . . . ?
C41 C42 C43 C38 -1.2(6) . . . . ?
C41 C42 C43 C48 180.0(3) . . . . ?
N4 C14 N3 C16 -0.9(3) . . . . ?
C13 C14 N3 C16 177.3(3) . . . . ?
N4 C14 N3 C12 171.7(3) . . . . ?
C13 C14 N3 C12 -10.1(5) . . . . ?
C15 C16 N3 C14 0.8(4) . . . . ?
C15 C16 N3 C12 -172.0(3) . . . . ?
C9 C12 N3 C14 -81.9(4) . . . . ?
C9 C12 N3 C16 89.5(4) . . . . ?
N3 C14 N4 C15 0.6(3) . . . . ?
C13 C14 N4 C15 -177.6(3) . . . . ?
N3 C14 N4 Zn1 -178.87(19) . . . . ?
C13 C14 N4 Zn1 3.0(5) . . . . ?
C16 C15 N4 C14 -0.1(4) . . . . ?
C16 C15 N4 Zn1 179.4(2) . . . . ?
N8 C34 N7 C35 0.3(4) . . . . ?
C33 C34 N7 C35 -178.7(3) . . . . ?
N8 C34 N7 C37 176.8(3) . . . . ?
C33 C34 N7 C37 -2.3(5) . . . . ?
C36 C35 N7 C34 -0.5(4) . . . . ?
C36 C35 N7 C37 -177.0(3) . . . . ?
C38 C37 N7 C34 -83.4(4) . . . . ?
C38 C37 N7 C35 92.4(4) . . . . ?
N7 C34 N8 C36 0.0(4) . . . . ?
C33 C34 N8 C36 179.0(3) . . . . ?
N7 C34 N8 Zn2 -165.3(2) . . . . ?
C33 C34 N8 Zn2 13.7(5) . . . . ?
C35 C36 N8 C34 -0.3(4) . . . . ?
C35 C36 N8 Zn2 164.7(2) . . . . ?
O2 C17 O1 Zn1 1.2(4) . . . . ?
C18 C17 O1 Zn1 -175.0(2) . . . . ?
O6 C31 O5 Zn2 -2.4(5) . . . . ?
C29 C31 O5 Zn2 171.8(2) . . . . ?
C21 C19 C20 O4 83.9(4) . . . . ?
C18 C19 C20 O4 -96.1(4) . . . . ?
C21 C19 C20 O3 -89.0(3) . . . . ?
C18 C19 C20 O3 91.1(4) . . . . ?
O4 C20 O3 Zn1 -4.5(4) . . . 4_576 ?
C19 C20 O3 Zn1 167.92(19) . . . 4_576 ?
C27 C28 C32 O8 -150.9(4) . . . . ?
C29 C28 C32 O8 26.7(5) . . . . ?
C27 C28 C32 O7 28.2(5) . . . . ?
C29 C28 C32 O7 -154.3(3) . . . . ?
O8 C32 O7 Zn2 25.7(5) . . . 4_566 ?
C28 C32 O7 Zn2 -153.3(2) . . . 4_566 ?
N1 C2 N2 C4 -0.5(4) . . . . ?
C1 C2 N2 C4 178.4(3) . . . . ?
N1 C2 N2 C5 -177.1(3) . . . . ?
C1 C2 N2 C5 1.8(5) . . . . ?
C3 C4 N2 C2 -0.1(4) . . . . ?
C3 C4 N2 C5 176.5(3) . . . . ?
C2 N2 C5 C8 86.7(4) . . . . ?
C4 N2 C5 C8 -89.3(4) . . . . ?
C7 C8 C5 N2 6.0(5) . . . . ?
C9 C8 C5 N2 -174.8(3) . . . . ?
N2 C2 N1 C3 0.9(3) . . . . ?
C1 C2 N1 C3 -178.0(3) . . . . ?
N2 C2 N1 Zn1 173.45(19) . . . 2_645 ?
C1 C2 N1 Zn1 -5.4(5) . . . 2_645 ?
N2 C4 C3 N1 0.6(4) . . . . ?
C2 N1 C3 C4 -0.9(4) . . . . ?
Zn1 N1 C3 C4 -173.7(2) 2_645 . . . ?
C47 N6 C45 N5 1.6(4) . . . . ?
C48 N6 C45 N5 -170.8(3) . . . . ?
C47 N6 C45 C44 -176.3(4) . . . . ?
C48 N6 C45 C44 11.3(6) . . . . ?
C45 N6 C48 C43 99.4(4) . . . . ?
C47 N6 C48 C43 -71.8(4) . . . . ?
C38 C43 C48 N6 143.8(3) . . . . ?
C42 C43 C48 N6 -37.4(5) . . . . ?
N6 C45 N5 C46 -1.1(4) . . . . ?
C44 C45 N5 C46 176.7(4) . . . . ?
N6 C45 N5 Zn2 179.5(2) . . . 2_556 ?
C44 C45 N5 Zn2 -2.7(6) . . . 2_556 ?
C45 N5 C46 C47 0.2(5) . . . . ?
Zn2 N5 C46 C47 179.6(3) 2_556 . . . ?
N5 C46 C47 N6 0.8(5) . . . . ?
C45 N6 C47 C46 -1.4(4) . . . . ?
C48 N6 C47 C46 171.5(3) . . . . ?
