# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn3BDC3diAnCNC-3Py
_database_code_depnum_ccdc_archive 'CCDC 2342280'
loop_
_audit_author_name
_audit_author_address
'Madison Logelin'
;Yale University
United States of America
;
_audit_update_record             
;
2024-03-21 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         C78H72N8O16Zn3
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   23.3813(11)
_cell_length_b                   8.8522(4)
_cell_length_c                   18.8122(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.915(5)
_cell_angle_gamma                90
_cell_volume                     3612.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15369
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      63.9720
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.916
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3941
_reflns_number_total             6548
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0788
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zn3BDC3(AnCNC-3Py)2
_database_code_depnum_ccdc_archive 'CCDC 2356228'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2024-05-17 deposited with the CCDC.	2024-08-13 downloaded from the CCDC.
;

_vrf_THETM01_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE The crystals did not diffract to high resolution. Using a lower bound 
of ~3 for I/sigma and ~0.5  for CC 1/2, a high resolution filter was applied at
1.08 Angstroms. 
;

_vrf_PLAT082_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE The refinement metrics are not ideal as the electron diffraction data
was low resolution and weak. See the reply to THETM01.
;

_vrf_PLAT084_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT082.
;

_vrf_PLAT369_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE The atom assignments were made based on chemical expectations. The bond
metrics are not well defined, but the connectivity of the atom sites is 
reliable.
;

_vrf_PLAT410_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE The protons were placed in geometrically expected positions and refined
as riding atoms. Classes could be from the non-deal bond metrics on non-hydrogen 
atoms. See reply to PLAT369
;

_vrf_RINTA01_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT082, PLAT084.
;

_vrf_PLAT020_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT082, PLAT084.
;

_vrf_PLAT149_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT369
;

_vrf_PLAT341_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT369
;

_vrf_PLAT334_Zn3BDC3(AnCNC-3Py)2 
;
PROBLEM:
RESPONSE See the reply to PLAT369
;

_audit_creation_date             2024-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H44 N4 O12 Zn3'
_chemical_formula_sum            'C66 H44 N4 O12 Zn3'
_chemical_formula_weight         1281.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn O N C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 '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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_diffrn_oxdiff_scatteringfactors_ed 
'UCLA (2022) https://srv.mbi.ucla.edu/faes/data'
_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   16.9(5)
_cell_length_b                   9.5(2)
_cell_length_c                   18.2(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.7(3)
_cell_angle_gamma                90
_cell_volume                     2910(118)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    444
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      0.8230
_cell_measurement_theta_min      0.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             479
_exptl_crystal_size_max          0.0001
_exptl_crystal_size_mid          0.0001
_exptl_crystal_size_min          0.0001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2226
_diffrn_reflns_av_unetI/netI     0.1803
_diffrn_reflns_Laue_measured_fraction_full 0.874
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13047
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        0.666
_diffrn_reflns_theta_max         0.666
_diffrn_reflns_theta_min         0.079
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-ED
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  55.00   0.20    0.20    --    0.00   0.00   0.00  575
  2  ω    -50.00  50.00   0.10    0.20    --    0.00   0.00   0.00 1000
  3  ω     -5.00  50.00   0.50    0.50    --    0.00   0.00   0.00  110
;
_diffrn_measurement_device       'electron diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy-ED, HyPix-ED, electron source at 200keV'
_diffrn_measurement_method       'continuous rotation electron diffraction'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0013442000
_diffrn_orient_matrix_UB_12      0.0001249000
_diffrn_orient_matrix_UB_13      0.0004974000
_diffrn_orient_matrix_UB_21      -0.0005443000
_diffrn_orient_matrix_UB_22      0.0012336000
_diffrn_orient_matrix_UB_23      -0.0011504000
_diffrn_orient_matrix_UB_31      -0.0003594000
_diffrn_orient_matrix_UB_32      -0.0023282000
_diffrn_orient_matrix_UB_33      -0.0005861000
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_source                   'electron diffractometer'
_diffrn_source_type              'JEOL JSM-2300ED, LaB6'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1389
_reflns_number_total             2112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.121a 64-bit (release 24-04-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       124(30)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.2839
_refine_ls_R_factor_gt           0.2263
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+20.4742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5061
_refine_ls_wR_factor_ref         0.5386
_refine_special_details          
;
To achieve a stable refinement, all thermal parameters were restrained to be
similar to one another with a standard uncertainty of 0.002. The low data to 
parameter ration and weak diffraction contributed to the non-ideal least
squares refinement.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C20(H20), C19(H19), C18(H18), C17(H17), C24(H24), C25(H25),
  C27(H27), C28(H28), C32(H32), C33(H33)
3.c Fitted hexagon refined as free rotating group:
 C21(C20,C19,C18,C17,C16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.1907(8) 0.4518(10) 0.5111(5) 0.057(2) Uani 1 1 d . U . . .
Zn2 Zn 0.0000 1.0000 0.0000 0.045(3) Uani 1 2 d S U P . .
O1 O 0.192(2) 0.556(2) 0.4226(12) 0.054(3) Uani 1 1 d . U . . .
O2 O 0.061(2) 0.564(2) 0.4131(12) 0.052(3) Uani 1 1 d . U . . .
O3 O 0.057(2) 0.865(2) 0.0691(11) 0.047(3) Uani 1 1 d . U . . .
O4 O 0.181(2) 0.916(2) 0.0918(11) 0.048(3) Uani 1 1 d . U . . .
O5 O 0.160(2) 0.228(2) 0.4534(13) 0.056(4) Uani 1 1 d . U . . .
O6 O 0.091(2) 0.345(2) 0.5249(11) 0.056(3) Uani 1 1 d . U . . .
N1 N 0.296(2) 0.380(3) 0.5505(13) 0.063(3) Uani 1 1 d . U . . .
N2 N 0.503(3) 0.424(3) 0.7473(16) 0.079(3) Uani 1 1 d . U . . .
C1 C 0.332(2) 0.436(3) 0.6090(15) 0.067(3) Uani 1 1 d . U . . .
H1 H 0.3042 0.5112 0.6303 0.080 Uiso 1 1 calc R U . . .
C2 C 0.403(3) 0.402(3) 0.6433(15) 0.070(3) Uani 1 1 d . U . . .
C3 C 0.438(2) 0.301(3) 0.6097(14) 0.069(3) Uani 1 1 d . U . . .
H3 H 0.4904 0.2780 0.6283 0.083 Uiso 1 1 calc R U . . .
C4 C 0.409(2) 0.231(3) 0.5558(14) 0.067(3) Uani 1 1 d . U . . .
H4 H 0.4389 0.1538 0.5398 0.081 Uiso 1 1 calc R U . . .
C5 C 0.332(2) 0.264(3) 0.5159(15) 0.065(3) Uani 1 1 d . U . . .
H5 H 0.3098 0.2158 0.4735 0.078 Uiso 1 1 calc R U . . .
C6 C 0.433(2) 0.480(3) 0.7124(15) 0.075(3) Uani 1 1 d . U . . .
H6A H 0.4426 0.5792 0.6995 0.090 Uiso 1 1 calc R U . . .
H6B H 0.3913 0.4781 0.7475 0.090 Uiso 1 1 calc R U . . .
C7 C 0.548(3) 0.515(4) 0.7654(16) 0.082(3) Uani 1 1 d . U . . .
H7 H 0.5322 0.6085 0.7543 0.099 Uiso 1 1 calc R U . . .
C8 C 0.634(3) 0.490(4) 0.8078(17) 0.086(3) Uani 1 1 d . U . . .
C9 C 0.693(3) 0.586(4) 0.7840(18) 0.087(3) Uani 1 1 d . U . . .
C10 C 0.697(3) 0.678(4) 0.7299(17) 0.088(3) Uani 1 1 d . U . . .
H10 H 0.6466 0.6831 0.7021 0.106 Uiso 1 1 calc R U . . .
C11 C 0.749(3) 0.767(4) 0.7011(19) 0.088(3) Uani 1 1 d . U . . .
H11 H 0.7405 0.8258 0.6590 0.106 Uiso 1 1 calc R U . . .
C12 C 0.815(3) 0.752(4) 0.7470(18) 0.089(3) Uani 1 1 d . U . . .
H12 H 0.8592 0.8074 0.7359 0.106 Uiso 1 1 calc R U . . .
C13 C 0.826(3) 0.676(3) 0.8012(18) 0.088(3) Uani 1 1 d . U . . .
H13 H 0.8779 0.6762 0.8254 0.106 Uiso 1 1 calc R U . . .
C14 C 0.767(3) 0.583(4) 0.8333(19) 0.088(3) Uani 1 1 d . U . . .
C15 C 0.774(3) 0.506(3) 0.8882(17) 0.088(3) Uani 1 1 d . U . . .
H15 H 0.8242 0.5062 0.9152 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6457(17) 0.423(2) 0.8719(10) 0.088(3) Uani 1 1 d G U . . .
C20 C 0.5845(14) 0.334(2) 0.8894(11) 0.088(3) Uani 1 1 d G U . . .
H20 H 0.5353 0.3339 0.8599 0.106 Uiso 1 1 calc R U . . .
C19 C 0.5954(14) 0.245(2) 0.9500(12) 0.089(3) Uani 1 1 d G U . . .
H19 H 0.5536 0.1843 0.9620 0.106 Uiso 1 1 calc R U . . .
C18 C 0.6673(16) 0.245(2) 0.9931(9) 0.089(3) Uani 1 1 d G U . . .
H18 H 0.6748 0.1845 1.0345 0.107 Uiso 1 1 calc R U . . .
C17 C 0.7285(13) 0.334(2) 0.9756(11) 0.089(3) Uani 1 1 d G U . . .
H17 H 0.7777 0.3341 1.0051 0.106 Uiso 1 1 calc R U . . .
C16 C 0.7176(15) 0.423(2) 0.9150(12) 0.088(3) Uani 1 1 d G U . . .
C22 C 0.126(3) 0.581(3) 0.3898(14) 0.052(3) Uani 1 1 d . U . . .
C23 C 0.125(2) 0.651(3) 0.3168(13) 0.051(3) Uani 1 1 d . U . . .
C24 C 0.061(2) 0.668(2) 0.2701(12) 0.051(3) Uani 1 1 d . U . . .
H24 H 0.0128 0.6264 0.2836 0.061 Uiso 1 1 calc R U . . .
C25 C 0.057(2) 0.736(2) 0.2092(12) 0.050(3) Uani 1 1 d . U . . .
H25 H 0.0063 0.7486 0.1825 0.060 Uiso 1 1 calc R U . . .
C26 C 0.124(2) 0.789(3) 0.1817(13) 0.049(3) Uani 1 1 d . U . . .
C27 C 0.191(2) 0.769(2) 0.2236(13) 0.050(3) Uani 1 1 d . U . . .
H27 H 0.2391 0.8000 0.2054 0.060 Uiso 1 1 calc R U . . .
C28 C 0.195(2) 0.706(2) 0.2911(13) 0.050(3) Uani 1 1 d . U . . .
H28 H 0.2441 0.6999 0.3203 0.061 Uiso 1 1 calc R U . . .
C29 C 0.117(2) 0.865(3) 0.1100(13) 0.048(3) Uani 1 1 d . U . . .
C30 C 0.110(2) 0.231(3) 0.4909(14) 0.055(3) Uani 1 1 d . U . . .
C31 C 0.045(2) 0.117(3) 0.4945(14) 0.054(3) Uani 1 1 d . U . . .
C32 C -0.004(2) 0.117(3) 0.5451(14) 0.054(3) Uani 1 1 d . U . . .
H32 H -0.0062 0.1941 0.5782 0.065 Uiso 1 1 calc R U . . .
C33 C 0.058(2) 0.003(3) 0.4494(13) 0.054(3) Uani 1 1 d . U . . .
H33 H 0.0989 0.0027 0.4167 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.89(3) . ?
Zn1 O4 1.95(3) 4_576 ?
Zn1 O6 1.99(6) . ?
Zn1 N1 1.98(6) . ?
Zn2 O2 2.04(4) 4_575 ?
Zn2 O2 2.04(4) 2 ?
Zn2 O3 1.99(3) 3_575 ?
Zn2 O3 1.99(3) . ?
Zn2 O6 2.15(5) 4_575 ?
Zn2 O6 2.15(5) 2 ?
O1 C22 1.24(5) . ?
O2 Zn2 2.04(4) 2_545 ?
O2 C22 1.22(5) . ?
O3 C29 1.20(5) . ?
O4 Zn1 1.95(3) 4_575 ?
O4 C29 1.25(5) . ?
O5 C30 1.13(5) . ?
O6 Zn2 2.15(5) 2_545 ?
O6 C30 1.30(4) . ?
N1 C1 1.30(4) . ?
N1 C5 1.43(4) . ?
N2 C6 1.40(5) . ?
N2 C7 1.17(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.36(6) . ?
C2 C3 1.30(5) . ?
C2 C6 1.51(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.25(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(6) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.60(7) . ?
C8 C9 1.45(6) . ?
C8 C21 1.33(4) . ?
C9 C10 1.32(5) . ?
C9 C14 1.48(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.22(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.48(6) . ?
C14 C15 1.23(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.35(5) . ?
C21 C20 1.3900 . ?
C21 C16 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C22 C23 1.48(4) . ?
C23 C24 1.33(5) . ?
C23 C28 1.40(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.28(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(5) . ?
C26 C27 1.32(5) . ?
C26 C29 1.49(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.36(4) . ?
C28 H28 0.9500 . ?
C30 C31 1.55(6) . ?
C31 C32 1.29(5) . ?
C31 C33 1.39(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.46(5) 3_556 ?
C33 C32 1.46(5) 3_556 ?
C33 H33 0.9500 . ?

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 O4 108.1(18) . 4_576 ?
O1 Zn1 O6 116.3(15) . . ?
O1 Zn1 N1 114.6(18) . . ?
O4 Zn1 O6 96.1(16) 4_576 . ?
O4 Zn1 N1 94.7(15) 4_576 . ?
N1 Zn1 O6 121(2) . . ?
O2 Zn2 O2 180.0 2 4_575 ?
O2 Zn2 O6 88.5(18) 4_575 4_575 ?
O2 Zn2 O6 88.5(18) 2 2 ?
O2 Zn2 O6 91.5(18) 4_575 2 ?
O2 Zn2 O6 91.5(18) 2 4_575 ?
O3 Zn2 O2 92.9(17) . 4_575 ?
O3 Zn2 O2 87.1(17) 3_575 4_575 ?
O3 Zn2 O2 87.1(17) . 2 ?
O3 Zn2 O2 92.9(17) 3_575 2 ?
O3 Zn2 O3 180.0 . 3_575 ?
O3 Zn2 O6 89.4(19) 3_575 4_575 ?
O3 Zn2 O6 90.6(19) 3_575 2 ?
O3 Zn2 O6 90.6(19) . 4_575 ?
O3 Zn2 O6 89.4(19) . 2 ?
O6 Zn2 O6 180.0 4_575 2 ?
C22 O1 Zn1 116(3) . . ?
C22 O2 Zn2 146(3) . 2_545 ?
C29 O3 Zn2 137(2) . . ?
C29 O4 Zn1 126(3) . 4_575 ?
Zn1 O6 Zn2 103(2) . 2_545 ?
C30 O6 Zn1 97(3) . . ?
C30 O6 Zn2 132(2) . 2_545 ?
C1 N1 Zn1 120(3) . . ?
C1 N1 C5 120(3) . . ?
C5 N1 Zn1 121(2) . . ?
C7 N2 C6 111(4) . . ?
N1 C1 H1 116.1 . . ?
N1 C1 C2 128(3) . . ?
C2 C1 H1 116.1 . . ?
C1 C2 C6 119(3) . . ?
C3 C2 C1 112(3) . . ?
C3 C2 C6 129(4) . . ?
C2 C3 H3 116.3 . . ?
C4 C3 C2 127(4) . . ?
C4 C3 H3 116.3 . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 123(3) . . ?
C5 C4 H4 118.6 . . ?
N1 C5 C4 110(3) . . ?
N1 C5 H5 125.1 . . ?
C4 C5 H5 125.1 . . ?
N2 C6 C2 114(3) . . ?
N2 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C2 C6 H6A 108.8 . . ?
C2 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N2 C7 H7 117.9 . . ?
N2 C7 C8 124(4) . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 112(3) . . ?
C21 C8 C7 124(4) . . ?
C21 C8 C9 120(4) . . ?
C8 C9 C14 112(4) . . ?
C10 C9 C8 136(4) . . ?
C10 C9 C14 112(4) . . ?
C9 C10 H10 109.7 . . ?
C9 C10 C11 141(5) . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11 128.6 . . ?
C12 C11 C10 103(4) . . ?
C12 C11 H11 128.6 . . ?
C11 C12 H12 115.6 . . ?
C13 C12 C11 129(5) . . ?
C13 C12 H12 115.6 . . ?
C12 C13 H13 116.2 . . ?
C12 C13 C14 128(5) . . ?
C14 C13 H13 116.2 . . ?
C9 C14 C13 108(4) . . ?
C15 C14 C9 121(5) . . ?
C15 C14 C13 131(5) . . ?
C14 C15 H15 115.8 . . ?
C14 C15 C16 128(4) . . ?
C16 C15 H15 115.8 . . ?
C8 C21 C20 115(3) . . ?
C8 C21 C16 124(3) . . ?
C20 C21 C16 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C21 113(3) . . ?
C15 C16 C17 126(3) . . ?
C17 C16 C21 120.0 . . ?
O1 C22 C23 117(4) . . ?
O2 C22 O1 127(3) . . ?
O2 C22 C23 115(3) . . ?
C24 C23 C22 125(4) . . ?
C24 C23 C28 114(3) . . ?
C28 C23 C22 121(3) . . ?
C23 C24 H24 116.5 . . ?
C25 C24 C23 127(4) . . ?
C25 C24 H24 116.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 121(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C29 119(3) . . ?
C27 C26 C25 115(3) . . ?
C27 C26 C29 126(4) . . ?
C26 C27 H27 117.9 . . ?
C26 C27 C28 124(4) . . ?
C28 C27 H27 117.9 . . ?
C23 C28 H28 120.6 . . ?
C27 C28 C23 119(3) . . ?
C27 C28 H28 120.6 . . ?
O3 C29 O4 122(3) . . ?
O3 C29 C26 123(4) . . ?
O4 C29 C26 114(3) . . ?
O5 C30 O6 123(3) . . ?
O5 C30 C31 125(3) . . ?
O6 C30 C31 111(4) . . ?
C32 C31 C30 122(3) . . ?
C32 C31 C33 124(3) . . ?
C33 C31 C30 112(3) . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 119(3) . 3_556 ?
C33 C32 H32 120.6 3_556 . ?
C31 C33 C32 116(3) . 3_556 ?
C31 C33 H33 121.8 . . ?
C32 C33 H33 121.8 3_556 . ?

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 12(4) . . . . ?
Zn1 O1 C22 C23 -174.5(17) . . . . ?
Zn1 O4 C29 O3 18(4) 4_575 . . . ?
Zn1 O4 C29 C26 -169.0(16) 4_575 . . . ?
Zn1 O6 C30 O5 -16(4) . . . . ?
Zn1 O6 C30 C31 176.9(18) . . . . ?
Zn1 N1 C1 C2 -180(3) . . . . ?
Zn1 N1 C5 C4 -180(2) . . . . ?
Zn2 O2 C22 O1 0(6) 2_545 . . . ?
Zn2 O2 C22 C23 -174(2) 2_545 . . . ?
Zn2 O3 C29 O4 -43(5) . . . . ?
Zn2 O3 C29 C26 145(2) . . . . ?
Zn2 O6 C30 O5 99(5) 2_545 . . . ?
Zn2 O6 C30 C31 -69(4) 2_545 . . . ?
O1 C22 C23 C24 171(3) . . . . ?
O1 C22 C23 C28 -10(4) . . . . ?
O2 C22 C23 C24 -15(4) . . . . ?
O2 C22 C23 C28 165(3) . . . . ?
O4 Zn1 O1 C22 -88(2) 4_576 . . . ?
O5 C30 C31 C32 170(4) . . . . ?
O5 C30 C31 C33 4(5) . . . . ?
O6 Zn1 O1 C22 18(3) . . . . ?
O6 C30 C31 C32 -22(4) . . . . ?
O6 C30 C31 C33 171(2) . . . . ?
N1 Zn1 O1 C22 168(2) . . . . ?
N1 C1 C2 C3 1(6) . . . . ?
N1 C1 C2 C6 -179(3) . . . . ?
N2 C7 C8 C9 143(4) . . . . ?
N2 C7 C8 C21 -57(6) . . . . ?
C1 N1 C5 C4 -1(4) . . . . ?
C1 C2 C3 C4 -6(5) . . . . ?
C1 C2 C6 N2 173(4) . . . . ?
C2 C3 C4 C5 7(6) . . . . ?
C3 C2 C6 N2 -7(6) . . . . ?
C3 C4 C5 N1 -3(5) . . . . ?
C5 N1 C1 C2 2(5) . . . . ?
C6 N2 C7 C8 179(4) . . . . ?
C6 C2 C3 C4 174(3) . . . . ?
C7 N2 C6 C2 136(4) . . . . ?
C7 C8 C9 C10 -10(6) . . . . ?
C7 C8 C9 C14 168(3) . . . . ?
C7 C8 C21 C20 21(4) . . . . ?
C7 C8 C21 C16 -168(2) . . . . ?
C8 C9 C10 C11 -176(5) . . . . ?
C8 C9 C14 C13 176(3) . . . . ?
C8 C9 C14 C15 -1(5) . . . . ?
C8 C21 C20 C19 171(2) . . . . ?
C8 C21 C16 C15 5(3) . . . . ?
C8 C21 C16 C17 -171(3) . . . . ?
C9 C8 C21 C20 180(3) . . . . ?
C9 C8 C21 C16 -9(5) . . . . ?
C9 C10 C11 C12 -2(7) . . . . ?
C9 C14 C15 C16 -4(6) . . . . ?
C10 C9 C14 C13 -6(5) . . . . ?
C10 C9 C14 C15 178(3) . . . . ?
C10 C11 C12 C13 0(5) . . . . ?
C11 C12 C13 C14 -3(7) . . . . ?
C12 C13 C14 C9 6(5) . . . . ?
C12 C13 C14 C15 -178(4) . . . . ?
C13 C14 C15 C16 -180(3) . . . . ?
C14 C9 C10 C11 5(7) . . . . ?
C14 C15 C16 C21 2(5) . . . . ?
C14 C15 C16 C17 177(3) . . . . ?
C21 C8 C9 C10 -171(4) . . . . ?
C21 C8 C9 C14 7(5) . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C21 C16 C15 175(2) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 -174(3) . . . . ?
C18 C17 C16 C21 0.0 . . . . ?
C16 C21 C20 C19 0.0 . . . . ?
C22 C23 C24 C25 175(2) . . . . ?
C22 C23 C28 C27 180(2) . . . . ?
C23 C24 C25 C26 6(4) . . . . ?
C24 C23 C28 C27 0(4) . . . . ?
C24 C25 C26 C27 -2(4) . . . . ?
C24 C25 C26 C29 179(2) . . . . ?
C25 C26 C27 C28 -3(4) . . . . ?
C25 C26 C29 O3 -11(4) . . . . ?
C25 C26 C29 O4 176(2) . . . . ?
C26 C27 C28 C23 4(4) . . . . ?
C27 C26 C29 O3 170(3) . . . . ?
C27 C26 C29 O4 -3(4) . . . . ?
C28 C23 C24 C25 -5(4) . . . . ?
C29 C26 C27 C28 176(2) . . . . ?
C30 C31 C32 C33 -173(2) . . . 3_556 ?
C30 C31 C33 C32 174(2) . . . 3_556 ?
C32 C31 C33 C32 7(5) . . . 3_556 ?
C33 C31 C32 C33 -8(5) . . . 3_556 ?

_olex2_exptl_crystal_mounting_method 
;
Data collected from 3 crystals were used to refine the model associated with 
this CIF.
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.604
_oxdiff_exptl_absorpt_empirical_full_min 0.279
