#------------------------------------------------------------------------------
#$Date: 2024-10-04 12:43:21 +0300 (Fri, 04 Oct 2024) $
#$Revision: 295041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572773.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_1572773
loop_
_publ_author_name
'Logelin, Madison E.'
'Schreiber, Eric'
'Mercado, Brandon Q.'
'Burke, Michael J.'
'Davis, Caitlin M.'
'Bartholomew, Amymarie K.'
_publ_section_title
;
 Exfoliation of a metal-organic framework enabled by post-synthetic
 cleavage of a dipyridyl dianthracene ligand.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15198
_journal_page_last               15204
_journal_paper_doi               10.1039/d4sc03524k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C66 H44 N4 O12 Zn3, 4(C3 H7 N O)'
_chemical_formula_sum            'C78 H72 N8 O16 Zn3'
_chemical_formula_weight         1573.54
_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_date             2024-03-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.915(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.3813(11)
_cell_length_b                   8.8522(4)
_cell_length_c                   18.8122(9)
_cell_measurement_reflns_used    15369
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.9720
_cell_measurement_theta_min      2.0170
_cell_volume                     3612.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 132.00   2.00    4.00    --   42.00   0.00   0.00   90
  2  ω    -48.00 132.00   2.00    4.00    --   42.00   0.00 180.00   90
  3  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 220.00   90
  4  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00  55.00   90
  5  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 320.00   90
  6  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 110.00   90
  7  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00   0.00   90
  8  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 275.00   90
  9  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 200.00   90
 10  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 180.00   90
 11  ω    -48.00 132.00   2.00    4.00    --   42.00  54.00 165.00   90
 12  ω      0.00 180.00   2.00   35.00    --   90.00   0.00   0.00   90
 13  ω      0.00 180.00   2.00   35.00    --   90.00   0.00 180.00   90
 14  ω      0.00 180.00   2.00   35.00    --   90.00  54.00  50.00   90
 15  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 125.00   90
 16  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 225.00   90
 17  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 300.00   90
 18  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 250.00   90
 19  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 150.00   90
 20  ω      0.00 180.00   2.00   35.00    --   90.00  54.00  75.00   90
 21  ω      0.00 180.00   2.00   35.00    --   90.00  54.00 350.00   90
 22  ω      0.00 166.00   2.00   35.00    --   90.00  54.00  25.00   83
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0056752000
_diffrn_orient_matrix_UB_12      0.1608775000
_diffrn_orient_matrix_UB_13      0.0332356000
_diffrn_orient_matrix_UB_21      0.0005583000
_diffrn_orient_matrix_UB_22      0.0652175000
_diffrn_orient_matrix_UB_23      -0.0757122000
_diffrn_orient_matrix_UB_31      -0.0707282000
_diffrn_orient_matrix_UB_32      0.0134874000
_diffrn_orient_matrix_UB_33      -0.0309589000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1685
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97198
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.802
_diffrn_reflns_theta_min         2.037
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       plate
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0788
_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)+(0.0901P)²+10.1953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3941
_reflns_number_total             6548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03524k2.cif
_cod_data_source_block           Zn3BDC3diAnCNC-3Py
_cod_database_code               1572773
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C78H72N8O16Zn3
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.916
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C28(H28),
  C29(H29), C32(H32), C33(H33), C34(H34), C37(H37)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.099
_oxdiff_exptl_absorpt_empirical_full_min 0.536
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
Zn1 Zn 0.65418(4) 0.47752(12) 0.56569(4) 0.0579(3) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 1.000000 0.000000 0.0516(4) Uani 1 2 d S . P . .
O1 O 0.6382(2) 0.2164(7) 0.5183(3) 0.0856(17) Uani 1 1 d . . . . .
O2 O 0.5786(2) 0.3594(6) 0.5576(2) 0.0581(12) Uani 1 1 d . . . . .
O3 O 0.6436(2) 0.5570(7) 0.4680(2) 0.0711(15) Uani 1 1 d . . . . .
O4 O 0.5393(2) 0.5547(6) 0.4199(2) 0.0617(12) Uani 1 1 d . . . . .
O5 O 0.6482(2) 0.8722(6) 0.1381(2) 0.0639(13) Uani 1 1 d . . . . .
O6 O 0.5457(2) 0.8398(5) 0.0779(2) 0.0587(12) Uani 1 1 d . . . . .
N1 N 0.7436(3) 0.4199(7) 0.6185(3) 0.0629(16) Uani 1 1 d . . . . .
N2 N 0.9088(2) 0.3145(6) 0.8557(3) 0.0552(14) Uani 1 1 d . . . . .
C1 C 0.7739(3) 0.3572(11) 0.5794(4) 0.084(3) Uani 1 1 d . . . . .
H1 H 0.752495 0.337546 0.526436 0.101 Uiso 1 1 calc R U . . .
C2 C 0.8347(4) 0.3196(13) 0.6120(4) 0.098(3) Uani 1 1 d . . . . .
H2 H 0.855953 0.279405 0.582034 0.118 Uiso 1 1 calc R U . . .
C3 C 0.8645(4) 0.3415(11) 0.6899(4) 0.083(3) Uani 1 1 d . . . . .
H3 H 0.906538 0.313555 0.714163 0.100 Uiso 1 1 calc R U . . .
C4 C 0.8334(3) 0.4044(8) 0.7330(4) 0.0556(17) Uani 1 1 d . . . . .
C5 C 0.7730(3) 0.4402(9) 0.6940(4) 0.0585(18) Uani 1 1 d . . . . .
H5 H 0.750407 0.482067 0.722021 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8626(3) 0.4300(8) 0.8181(3) 0.0548(16) Uani 1 1 d . . . . .
H6A H 0.882297 0.530787 0.827980 0.066 Uiso 1 1 calc R U . . .
H6B H 0.830218 0.428522 0.840207 0.066 Uiso 1 1 calc R U . . .
C7 C 0.9021(3) 0.2442(8) 0.9108(4) 0.0554(17) Uani 1 1 d . . . . .
H7 H 0.867280 0.267973 0.923062 0.067 Uiso 1 1 calc R U . . .
C8 C 0.9463(3) 0.1247(8) 0.9582(3) 0.0525(16) Uani 1 1 d . . . . .
C9 C 0.9722(3) 0.1787(8) 1.0426(3) 0.0509(16) Uani 1 1 d . . . . .
C10 C 0.9723(3) 0.3278(9) 1.0641(4) 0.0548(17) Uani 1 1 d . . . . .
H10 H 0.955571 0.402522 1.025595 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9963(3) 0.3717(8) 1.1411(4) 0.0560(17) Uani 1 1 d . . . . .
H11 H 0.995825 0.474572 1.155288 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0211(3) 0.2597(9) 1.1966(4) 0.0611(19) Uani 1 1 d . . . . .
H12 H 1.037424 0.286578 1.249277 0.073 Uiso 1 1 calc R U . . .
C13 C 1.0221(3) 0.1102(9) 1.1756(4) 0.0576(18) Uani 1 1 d . . . . .
H13 H 1.039411 0.035270 1.213751 0.069 Uiso 1 1 calc R U . . .
C14 C 0.9978(3) 0.0698(8) 1.0989(3) 0.0538(16) Uani 1 1 d . . . . .
C15 C 0.9994(3) -0.0951(8) 1.0739(4) 0.0529(16) Uani 1 1 d . . . . .
H15 H 1.006192 -0.162434 1.118985 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9366(3) -0.1273(8) 1.0144(4) 0.0529(16) Uani 1 1 d . . . . .
C17 C 0.9063(3) -0.2606(9) 1.0136(4) 0.0592(18) Uani 1 1 d . . . . .
H17 H 0.924272 -0.332531 1.053218 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8493(3) -0.2921(9) 0.9552(4) 0.0634(19) Uani 1 1 d . . . . .
H18 H 0.827973 -0.383245 0.955751 0.076 Uiso 1 1 calc R U . . .
C19 C 0.8246(3) -0.1881(9) 0.8969(4) 0.0621(19) Uani 1 1 d . . . . .
H19 H 0.786428 -0.208891 0.856511 0.075 Uiso 1 1 calc R U . . .
C20 C 0.8552(3) -0.0538(9) 0.8969(4) 0.0560(17) Uani 1 1 d . . . . .
H20 H 0.838178 0.015812 0.855906 0.067 Uiso 1 1 calc R U . . .
C21 C 0.9101(3) -0.0205(8) 0.9561(4) 0.0517(16) Uani 1 1 d . . . . .
C22 C 0.5899(4) 0.2336(10) 0.5308(4) 0.068(2) Uani 1 1 d . . . . .
C23 C 0.5450(3) 0.1111(9) 0.5168(4) 0.0631(19) Uani 1 1 d . . . . .
C24 C 0.5033(3) 0.1107(9) 0.5533(4) 0.0636(19) Uani 1 1 d . . . . .
H24 H 0.505596 0.187344 0.589566 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4587(4) 0.0008(9) 0.5376(4) 0.0653(19) Uani 1 1 d . . . . .
H25 H 0.430587 0.000620 0.563323 0.078 Uiso 1 1 calc R U . . .
C26 C 0.5907(3) 0.5768(9) 0.4144(4) 0.0590(18) Uani 1 1 d . . . . .
C27 C 0.5917(3) 0.6337(9) 0.3402(3) 0.0585(18) Uani 1 1 d . . . . .
C28 C 0.6468(3) 0.6565(11) 0.3314(4) 0.077(2) Uani 1 1 d . . . . .
H28 H 0.684505 0.632568 0.371992 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6475(3) 0.7135(11) 0.2644(4) 0.075(2) Uani 1 1 d . . . . .
H29 H 0.685755 0.728717 0.258736 0.090 Uiso 1 1 calc R U . . .
C30 C 0.5933(3) 0.7496(9) 0.2046(3) 0.0576(18) Uani 1 1 d . . . . .
C31 C 0.5957(3) 0.8236(9) 0.1348(4) 0.0587(18) Uani 1 1 d . . . . .
C32 C 0.5376(3) 0.7253(9) 0.2123(3) 0.0599(18) Uani 1 1 d . . . . .
H32 H 0.500159 0.748819 0.171258 0.072 Uiso 1 1 calc R U . . .
C33 C 0.5365(3) 0.6670(9) 0.2796(3) 0.0606(19) Uani 1 1 d . . . . .
H33 H 0.498230 0.649330 0.284898 0.073 Uiso 1 1 calc R U . . .
O7 O 0.7625(2) 0.3256(8) 0.9165(3) 0.0880(17) Uani 1 1 d . . . . .
N3 N 0.6709(3) 0.2943(8) 0.8161(3) 0.0679(16) Uani 1 1 d . . . . .
C34 C 0.7296(4) 0.2665(11) 0.8547(5) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.748684 0.194293 0.833458 0.100 Uiso 1 1 calc R U . . .
C35 C 0.6378(4) 0.3910(15) 0.8484(6) 0.124(4) Uani 1 1 d . . . . .
H35A H 0.666362 0.433711 0.896599 0.186 Uiso 1 1 calc R U . . .
H35B H 0.605883 0.332556 0.858161 0.186 Uiso 1 1 calc R U . . .
H35C H 0.618413 0.473022 0.812407 0.186 Uiso 1 1 calc R U . . .
C36 C 0.6357(4) 0.2230(12) 0.7443(5) 0.098(3) Uani 1 1 d . . . . .
H36A H 0.604448 0.156912 0.751054 0.146 Uiso 1 1 calc R U . . .
H36B H 0.663246 0.162888 0.727025 0.146 Uiso 1 1 calc R U . . .
H36C H 0.615391 0.300457 0.705980 0.146 Uiso 1 1 calc R U . . .
O8 O 0.7563(3) 0.0288(9) 0.7264(3) 0.107(2) Uani 1 1 d . . . . .
N4 N 0.7604(3) -0.0830(9) 0.6199(4) 0.0794(19) Uani 1 1 d . . . . .
C37 C 0.7335(4) -0.0127(11) 0.6604(5) 0.083(3) Uani 1 1 d . . . . .
H37 H 0.690822 0.008199 0.634729 0.100 Uiso 1 1 calc R U . . .
C38 C 0.7288(4) -0.1192(13) 0.5403(5) 0.102(3) Uani 1 1 d . . . . .
H38A H 0.684345 -0.106655 0.526462 0.153 Uiso 1 1 calc R U . . .
H38B H 0.737678 -0.224137 0.531230 0.153 Uiso 1 1 calc R U . . .
H38C H 0.742958 -0.051652 0.508940 0.153 Uiso 1 1 calc R U . . .
C39 C 0.8252(5) -0.1215(17) 0.6545(6) 0.138(5) Uani 1 1 d . . . . .
H39A H 0.849517 -0.046510 0.639677 0.207 Uiso 1 1 calc R U . . .
H39B H 0.831889 -0.221689 0.636853 0.207 Uiso 1 1 calc R U . . .
H39C H 0.837963 -0.122314 0.710389 0.207 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 C22 28.6(2) . . ?
O2 Zn1 O1 58.15(18) . . ?
O2 Zn1 N1 128.8(2) . . ?
O2 Zn1 C22 29.5(2) . . ?
O3 Zn1 O1 92.9(2) . . ?
O3 Zn1 O2 109.07(19) . . ?
O3 Zn1 O5 114.0(2) . 4_576 ?
O3 Zn1 N1 108.0(2) . . ?
O3 Zn1 C22 102.2(2) . . ?
O5 Zn1 O1 149.0(2) 4_576 . ?
O5 Zn1 O2 96.8(2) 4_576 . ?
O5 Zn1 N1 99.2(2) 4_576 . ?
O5 Zn1 C22 124.4(2) 4_576 . ?
N1 Zn1 O1 86.0(2) . . ?
N1 Zn1 C22 108.2(3) . . ?
O2 Zn2 O2 180.0 2_655 4_575 ?
O4 Zn2 O2 88.54(18) 4_575 4_575 ?
O4 Zn2 O2 91.46(18) 2_655 4_575 ?
O4 Zn2 O2 91.46(18) 4_575 2_655 ?
O4 Zn2 O2 88.54(18) 2_655 2_655 ?
O4 Zn2 O4 180.00(19) 4_575 2_655 ?
O6 Zn2 O2 85.41(17) . 4_575 ?
O6 Zn2 O2 94.59(17) 3_675 4_575 ?
O6 Zn2 O2 94.59(17) . 2_655 ?
O6 Zn2 O2 85.41(17) 3_675 2_655 ?
O6 Zn2 O4 95.96(18) 3_675 2_655 ?
O6 Zn2 O4 95.96(18) . 4_575 ?
O6 Zn2 O4 84.04(18) 3_675 4_575 ?
O6 Zn2 O4 84.04(18) . 2_655 ?
O6 Zn2 O6 180.0(3) . 3_675 ?
C22 O1 Zn1 80.9(5) . . ?
Zn1 O2 Zn2 107.4(2) . 2_645 ?
C22 O2 Zn1 100.2(5) . . ?
C22 O2 Zn2 124.4(4) . 2_645 ?
C26 O3 Zn1 123.5(4) . . ?
C26 O4 Zn2 141.6(4) . 2_645 ?
C31 O5 Zn1 120.9(4) . 4_575 ?
C31 O6 Zn2 139.5(5) . . ?
C1 N1 Zn1 120.4(5) . . ?
C1 N1 C5 118.5(6) . . ?
C5 N1 Zn1 121.1(5) . . ?
C7 N2 C6 116.4(6) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.6(7) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C6 123.5(6) . . ?
C5 C4 C3 116.1(6) . . ?
C5 C4 C6 120.4(6) . . ?
N1 C5 C4 124.0(6) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
N2 C6 C4 111.7(6) . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6A 109.3 . . ?
C4 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 H7 118.0 . . ?
N2 C7 C8 124.1(6) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 108.0(5) . . ?
C7 C8 C15 110.5(5) . 3_757 ?
C7 C8 C21 108.8(5) . . ?
C9 C8 C15 111.8(5) . 3_757 ?
C21 C8 C9 106.7(5) . . ?
C21 C8 C15 110.9(5) . 3_757 ?
C10 C9 C8 123.5(6) . . ?
C10 C9 C14 119.2(6) . . ?
C14 C9 C8 117.3(6) . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(6) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 118.0(7) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C15 118.5(6) . . ?
C13 C14 C9 120.4(7) . . ?
C13 C14 C15 121.1(6) . . ?
C8 C15 H15 108.7 3_757 . ?
C14 C15 C8 112.3(5) . 3_757 ?
C14 C15 H15 108.7 . . ?
C16 C15 C8 112.0(5) . 3_757 ?
C16 C15 C14 106.3(5) . . ?
C16 C15 H15 108.7 . . ?
C17 C16 C15 121.8(6) . . ?
C17 C16 C21 119.7(6) . . ?
C21 C16 C15 118.5(6) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.6 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C8 117.8(6) . . ?
C20 C21 C8 122.6(6) . . ?
C20 C21 C16 119.5(6) . . ?
O1 C22 Zn1 70.5(5) . . ?
O1 C22 O2 120.8(8) . . ?
O1 C22 C23 121.0(8) . . ?
O2 C22 Zn1 50.3(4) . . ?
O2 C22 C23 118.3(7) . . ?
C23 C22 Zn1 168.5(6) . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 C25 119.8(7) . 3_656 ?
C25 C23 C22 120.0(7) 3_656 . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(7) . . ?
C25 C24 H24 119.6 . . ?
C23 C25 H25 120.3 3_656 . ?
C24 C25 C23 119.4(7) . 3_656 ?
C24 C25 H25 120.3 . . ?
O3 C26 C27 115.7(6) . . ?
O4 C26 O3 125.7(6) . . ?
O4 C26 C27 118.6(6) . . ?
C28 C27 C26 120.4(6) . . ?
C28 C27 C33 119.5(6) . . ?
C33 C27 C26 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.7(6) . . ?
C32 C30 C29 119.6(6) . . ?
C32 C30 C31 120.6(6) . . ?
O5 C31 C30 117.1(6) . . ?
O6 C31 O5 124.7(6) . . ?
O6 C31 C30 118.0(6) . . ?
C30 C32 H32 120.1 . . ?
C33 C32 C30 119.8(6) . . ?
C33 C32 H32 120.1 . . ?
C27 C33 H33 120.0 . . ?
C32 C33 C27 120.0(6) . . ?
C32 C33 H33 120.0 . . ?
C34 N3 C35 119.7(7) . . ?
C34 N3 C36 123.4(7) . . ?
C35 N3 C36 116.8(7) . . ?
O7 C34 N3 126.3(9) . . ?
O7 C34 H34 116.8 . . ?
N3 C34 H34 116.8 . . ?
N3 C35 H35A 109.5 . . ?
N3 C35 H35B 109.5 . . ?
N3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 N4 C38 122.6(7) . . ?
C37 N4 C39 119.9(7) . . ?
C38 N4 C39 117.4(7) . . ?
O8 C37 N4 128.0(8) . . ?
O8 C37 H37 116.0 . . ?
N4 C37 H37 116.0 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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 2.455(6) . ?
Zn1 O2 2.010(5) . ?
Zn1 O3 1.895(4) . ?
Zn1 O5 1.945(5) 4_576 ?
Zn1 N1 2.016(5) . ?
Zn1 C22 2.572(9) . ?
Zn2 O2 2.148(4) 4_575 ?
Zn2 O2 2.148(4) 2_655 ?
Zn2 O4 2.094(4) 2_655 ?
Zn2 O4 2.094(4) 4_575 ?
Zn2 O6 2.033(4) . ?
Zn2 O6 2.033(4) 3_675 ?
O1 C22 1.247(9) . ?
O2 C22 1.289(9) . ?
O3 C26 1.284(8) . ?
O4 C26 1.259(8) . ?
O5 C31 1.282(8) . ?
O6 C31 1.263(7) . ?
N1 C1 1.319(9) . ?
N1 C5 1.338(8) . ?
N2 C6 1.464(8) . ?
N2 C7 1.267(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(10) . ?
C4 C5 1.363(9) . ?
C4 C6 1.504(8) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.515(9) . ?
C8 C9 1.549(9) . ?
C8 C15 1.619(9) 3_757 ?
C8 C21 1.531(9) . ?
C9 C10 1.380(10) . ?
C9 C14 1.391(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(9) . ?
C14 C15 1.538(10) . ?
C15 H15 1.0000 . ?
C15 C16 1.504(9) . ?
C16 C17 1.373(10) . ?
C16 C21 1.404(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(9) . ?
C22 C23 1.463(11) . ?
C23 C24 1.386(10) . ?
C23 C25 1.403(10) 3_656 ?
C24 H24 0.9500 . ?
C24 C25 1.377(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.492(9) . ?
C27 C28 1.375(9) . ?
C27 C33 1.397(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.362(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(9) . ?
C30 C31 1.488(9) . ?
C30 C32 1.378(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(8) . ?
C33 H33 0.9500 . ?
O7 C34 1.245(9) . ?
N3 C34 1.315(10) . ?
N3 C35 1.432(11) . ?
N3 C36 1.438(10) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O8 C37 1.211(9) . ?
N4 C37 1.312(10) . ?
N4 C38 1.437(10) . ?
N4 C39 1.448(11) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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 C22 O2 -0.3(6) . . . . ?
Zn1 O1 C22 C23 -179.3(6) . . . . ?
Zn1 O2 C22 O1 0.3(8) . . . . ?
Zn1 O2 C22 C23 179.3(5) . . . . ?
Zn1 O3 C26 O4 4.0(11) . . . . ?
Zn1 O3 C26 C27 -177.2(5) . . . . ?
Zn1 O5 C31 O6 16.1(10) 4_575 . . . ?
Zn1 O5 C31 C30 -160.8(5) 4_575 . . . ?
Zn1 N1 C1 C2 178.4(8) . . . . ?
Zn1 N1 C5 C4 -179.7(6) . . . . ?
Zn1 C22 C23 C24 -18(3) . . . . ?
Zn1 C22 C23 C25 158(2) . . . 3_656 ?
Zn2 O2 C22 Zn1 119.4(5) 2_645 . . . ?
Zn2 O2 C22 O1 119.7(6) 2_645 . . . ?
Zn2 O2 C22 C23 -61.3(8) 2_645 . . . ?
Zn2 O4 C26 O3 6.2(14) 2_645 . . . ?
Zn2 O4 C26 C27 -172.6(5) 2_645 . . . ?
Zn2 O6 C31 O5 -42.1(11) . . . . ?
Zn2 O6 C31 C30 134.8(6) . . . . ?
O1 Zn1 O3 C26 79.2(6) . . . . ?
O1 C22 C23 C24 158.4(7) . . . . ?
O1 C22 C23 C25 -25.9(10) . . . 3_656 ?
O2 Zn1 O3 C26 22.0(7) . . . . ?
O2 C22 C23 C24 -20.6(10) . . . . ?
O2 C22 C23 C25 155.1(6) . . . 3_656 ?
O3 C26 C27 C28 2.3(11) . . . . ?
O3 C26 C27 C33 -176.4(7) . . . . ?
O4 C26 C27 C28 -178.7(8) . . . . ?
O4 C26 C27 C33 2.5(11) . . . . ?
O5 Zn1 O3 C26 -84.9(6) 4_576 . . . ?
N1 Zn1 O3 C26 165.9(6) . . . . ?
N1 C1 C2 C3 3.3(16) . . . . ?
N2 C7 C8 C9 120.0(7) . . . . ?
N2 C7 C8 C15 -2.6(9) . . . 3_757 ?
N2 C7 C8 C21 -124.6(7) . . . . ?
C1 N1 C5 C4 2.2(12) . . . . ?
C1 C2 C3 C4 -1.8(16) . . . . ?
C2 C3 C4 C5 0.6(13) . . . . ?
C2 C3 C4 C6 179.3(9) . . . . ?
C3 C4 C5 N1 -0.8(12) . . . . ?
C3 C4 C6 N2 -32.6(10) . . . . ?
C5 N1 C1 C2 -3.5(14) . . . . ?
C5 C4 C6 N2 146.1(7) . . . . ?
C6 N2 C7 C8 -178.0(6) . . . . ?
C6 C4 C5 N1 -179.5(7) . . . . ?
C7 N2 C6 C4 -125.7(6) . . . . ?
C7 C8 C9 C10 -21.1(8) . . . . ?
C7 C8 C9 C14 160.4(6) . . . . ?
C7 C8 C21 C16 -159.6(6) . . . . ?
C7 C8 C21 C20 24.8(8) . . . . ?
C8 C9 C10 C11 -179.8(6) . . . . ?
C8 C9 C14 C13 179.8(6) . . . . ?
C8 C9 C14 C15 0.5(8) . . . . ?
C8 C15 C16 C17 99.7(7) 3_757 . . . ?
C8 C15 C16 C21 -77.1(8) 3_757 . . . ?
C9 C8 C21 C16 -43.4(7) . . . . ?
C9 C8 C21 C20 141.0(6) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C9 C14 C15 C8 77.4(7) . . . 3_757 ?
C9 C14 C15 C16 -45.4(7) . . . . ?
C10 C9 C14 C13 1.2(9) . . . . ?
C10 C9 C14 C15 -178.0(6) . . . . ?
C10 C11 C12 C13 0.5(9) . . . . ?
C11 C12 C13 C14 -0.6(10) . . . . ?
C12 C13 C14 C9 -0.3(10) . . . . ?
C12 C13 C14 C15 179.0(6) . . . . ?
C13 C14 C15 C8 -101.8(7) . . . 3_757 ?
C13 C14 C15 C16 135.4(6) . . . . ?
C14 C9 C10 C11 -1.4(9) . . . . ?
C14 C15 C16 C17 -137.4(6) . . . . ?
C14 C15 C16 C21 45.9(7) . . . . ?
C15 C8 C9 C10 100.7(7) 3_757 . . . ?
C15 C8 C9 C14 -77.8(7) 3_757 . . . ?
C15 C8 C21 C16 78.6(7) 3_757 . . . ?
C15 C8 C21 C20 -97.0(7) 3_757 . . . ?
C15 C16 C17 C18 -176.5(6) . . . . ?
C15 C16 C21 C8 -1.7(9) . . . . ?
C15 C16 C21 C20 174.0(6) . . . . ?
C16 C17 C18 C19 1.8(10) . . . . ?
C17 C16 C21 C8 -178.5(6) . . . . ?
C17 C16 C21 C20 -2.8(9) . . . . ?
C17 C18 C19 C20 -1.2(10) . . . . ?
C18 C19 C20 C21 -1.4(10) . . . . ?
C19 C20 C21 C8 178.9(6) . . . . ?
C19 C20 C21 C16 3.4(10) . . . . ?
C21 C8 C9 C10 -137.9(6) . . . . ?
C21 C8 C9 C14 43.6(7) . . . . ?
C21 C16 C17 C18 0.2(10) . . . . ?
C22 Zn1 O3 C26 51.9(6) . . . . ?
C22 C23 C24 C25 176.5(7) . . . . ?
C23 C24 C25 C23 -0.8(12) . . . 3_656 ?
C25 C23 C24 C25 0.8(12) 3_656 . . . ?
C26 C27 C28 C29 -177.7(8) . . . . ?
C26 C27 C33 C32 177.3(7) . . . . ?
C27 C28 C29 C30 0.2(14) . . . . ?
C28 C27 C33 C32 -1.4(12) . . . . ?
C28 C29 C30 C31 174.9(8) . . . . ?
C28 C29 C30 C32 -1.0(13) . . . . ?
C29 C30 C31 O5 -10.6(11) . . . . ?
C29 C30 C31 O6 172.3(7) . . . . ?
C29 C30 C32 C33 0.7(12) . . . . ?
C30 C32 C33 C27 0.6(12) . . . . ?
C31 C30 C32 C33 -175.2(7) . . . . ?
C32 C30 C31 O5 165.2(7) . . . . ?
C32 C30 C31 O6 -11.9(11) . . . . ?
C33 C27 C28 C29 1.1(13) . . . . ?
C35 N3 C34 O7 -5.9(14) . . . . ?
C36 N3 C34 O7 179.2(9) . . . . ?
C38 N4 C37 O8 -176.6(10) . . . . ?
C39 N4 C37 O8 0.9(16) . . . . ?
