# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2336301'
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_shelx               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: THIS IS DUE TO VERY SMALL SIZE OF THE CRYSTAL.
;
_vrf_PLAT088_shelx               
;
PROBLEM: Poor Data / Parameter Ratio ... 7.43 Note
RESPONSE: This is due to the poor quality of the data. 
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on C-C Bonds ... 0.02559 Ang.
RESPONSE: It is due to the disorder in the phenyl ring. 
;
_vrf_PLAT411_shelx               
;
PROBLEM: Short Inter H...H Contact H3...H7 1.80 Ang.
RESPONSE: It is due to the disorder in the phenyl ring. 
;
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact O1W ..O3 . 2.72 Ang.
RESPONSE: This is due to the disorder in the coordinated water molecules. 
;

# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H46 Cd N6 O5'
_chemical_formula_sum            'C65 H46 Cd N6 O5'
_chemical_formula_weight         1103.48

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.680(7)
_cell_length_b                   12.2062(18)
_cell_length_c                   21.552(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.276(4)
_cell_angle_gamma                90
_cell_volume                     10072(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    29565
_cell_measurement_theta_min      1.751
_cell_measurement_theta_max      20.658

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   0.931
_exptl_transmission_factor_max   0.961
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29565
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         20.658
_diffrn_reflns_theta_full        20.658
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5056
_reflns_number_gt                4114
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON (Spek, 2009) and ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+412.0388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5056
_refine_ls_number_parameters     696
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.2461
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.500000 0.63305(9) 0.750000 0.0222(4) Uani 1 2 d S T P . .
Cd2 Cd 0.500000 0.13241(9) 0.750000 0.0216(4) Uani 1 2 d S T P . .
C1 C 0.5065(3) 0.0605(11) 0.8747(6) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.5031(3) 0.0287(9) 0.9398(6) 0.025(3) Uani 1 1 d . U . . .
C3 C 0.4985(2) 0.1163(8) 0.9834(5) 0.013(2) Uani 1 1 d . U . . .
H3 H 0.498726 0.190428 0.973503 0.016 Uiso 1 1 calc R U . . .
C4 C 0.5062(4) -0.0795(10) 0.9609(7) 0.042(4) Uani 1 1 d . . . . .
H4 H 0.511974 -0.131056 0.935148 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5045(3) 0.5640(11) 0.6338(6) 0.027(3) Uani 1 1 d . . . . .
C6 C 0.5023(3) 0.5286(9) 0.5647(5) 0.023(3) Uani 1 1 d . U . . .
C7 C 0.5003(3) 0.6163(8) 0.5144(5) 0.018(3) Uani 1 1 d . U . . .
H7 H 0.500716 0.690491 0.524447 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4977(3) 0.5792(10) 0.4530(6) 0.040(3) Uani 1 1 d . U . . .
H8 H 0.495752 0.631484 0.420306 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4256(3) 0.0365(12) 0.7431(7) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.440543 -0.018623 0.768192 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3912(4) 0.0273(12) 0.7284(8) 0.058(4) Uani 1 1 d . . . . .
H10 H 0.383034 -0.035092 0.742251 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3677(4) 0.1070(12) 0.6935(8) 0.050(4) Uani 1 1 d . . . . .
C12 C 0.3819(3) 0.1949(11) 0.6711(7) 0.048(4) Uani 1 1 d . . . . .
H12 H 0.367587 0.250564 0.645223 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4172(4) 0.1973(11) 0.6881(7) 0.044(4) Uani 1 1 d . . . . .
H13 H 0.426343 0.257021 0.673819 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3308(4) 0.0934(14) 0.6774(9) 0.065(5) Uani 1 1 d . . . . .
H14 H 0.323591 0.033373 0.695221 0.078 Uiso 1 1 calc R U . . .
C15 C 0.2724(4) 0.1412(12) 0.6264(9) 0.056(4) Uani 1 1 d . . . . .
C16 C 0.2579(4) 0.0536(14) 0.6482(8) 0.065(5) Uani 1 1 d . . . . .
H16 H 0.272981 0.001283 0.675870 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2231(4) 0.0400(12) 0.6315(8) 0.060(4) Uani 1 1 d . . . . .
H17 H 0.214959 -0.017516 0.649524 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1998(4) 0.1148(14) 0.5865(9) 0.067(5) Uani 1 1 d . . . . .
C19 C 0.1613(4) 0.1223(12) 0.5583(8) 0.061(5) Uani 1 1 d . U . . .
C20 C 0.1365(5) 0.0522(15) 0.5668(9) 0.074(5) Uani 1 1 d . U . . .
H20 H 0.143699 -0.010764 0.592972 0.089 Uiso 1 1 calc R U . . .
C21 C 0.1011(5) 0.0781(15) 0.5356(9) 0.076(5) Uani 1 1 d . U . . .
H21 H 0.084732 0.032716 0.542095 0.091 Uiso 1 1 calc R U . . .
C22 C 0.0895(5) 0.1719(15) 0.4945(8) 0.070(5) Uani 1 1 d . . . . .
H22 H 0.065816 0.185809 0.471325 0.084 Uiso 1 1 calc R U . . .
C23 C 0.1142(5) 0.2427(14) 0.4892(7) 0.065(5) Uani 1 1 d . . . . .
H23 H 0.107279 0.308021 0.465430 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1507(4) 0.2150(13) 0.5208(7) 0.064(5) Uani 1 1 d . . . . .
C25 C 0.1826(4) 0.2746(12) 0.5179(8) 0.059(4) Uani 1 1 d . . . . .
H25A H 0.184015 0.349342 0.534045 0.071 Uiso 1 1 calc R U . . .
H25B H 0.181882 0.275077 0.472411 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2131(5) 0.2048(12) 0.5656(7) 0.060(5) Uani 1 1 d . . . . .
C27 C 0.2493(4) 0.2171(13) 0.5845(8) 0.058(4) Uani 1 1 d . . . . .
H27 H 0.257725 0.276718 0.568709 0.070 Uiso 1 1 calc R U . . .
C28 C 0.4248(3) 0.5369(12) 0.6489(6) 0.042(4) Uani 1 1 d . . . . .
H28 H 0.439667 0.483980 0.643858 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3891(4) 0.5243(13) 0.6148(8) 0.060(4) Uani 1 1 d . . . . .
H29 H 0.380155 0.462956 0.587857 0.073 Uiso 1 1 calc R U . . .
C30 C 0.3671(4) 0.6018(13) 0.6207(8) 0.054(4) Uani 1 1 d . . . . .
C31 C 0.3805(3) 0.6912(12) 0.6602(7) 0.050(4) Uani 1 1 d . . . . .
H31 H 0.366032 0.745900 0.664818 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4167(4) 0.6974(11) 0.6935(7) 0.047(4) Uani 1 1 d . . . . .
H32 H 0.426161 0.758126 0.720671 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3284(5) 0.5870(15) 0.5864(10) 0.082(6) Uani 1 1 d . . . . .
H33 H 0.319660 0.529305 0.556295 0.098 Uiso 1 1 calc R U . . .
C34 C 0.2706(4) 0.6377(13) 0.5677(8) 0.062(5) Uani 1 1 d . . . . .
C35 C 0.2551(4) 0.5481(13) 0.5251(9) 0.072(5) Uani 1 1 d . . . . .
H35 H 0.268911 0.494991 0.516865 0.086 Uiso 1 1 calc R U . . .
C36 C 0.2189(4) 0.5400(13) 0.4955(8) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.208674 0.483786 0.464884 0.071 Uiso 1 1 calc R U . . .
C37 C 0.1972(4) 0.6150(12) 0.5108(8) 0.056(4) Uani 1 1 d . . . . .
C38 C 0.1591(4) 0.6268(11) 0.4894(7) 0.053(4) Uani 1 1 d . . . . .
C39 C 0.1313(4) 0.5627(14) 0.4468(9) 0.071(5) Uani 1 1 d . . . . .
H39 H 0.135816 0.499567 0.427556 0.085 Uiso 1 1 calc R U . . .
C40 C 0.0982(5) 0.5913(17) 0.4335(9) 0.081(6) Uani 1 1 d . . . . .
H40 H 0.080194 0.545874 0.406302 0.098 Uiso 1 1 calc R U . . .
C41 C 0.0898(5) 0.6879(17) 0.4593(10) 0.081(6) Uani 1 1 d . . . . .
H41 H 0.066815 0.710110 0.448097 0.097 Uiso 1 1 calc R U . . .
C42 C 0.1189(5) 0.7496(16) 0.5041(10) 0.079(5) Uani 1 1 d . U . . .
H42 H 0.114658 0.811283 0.525039 0.094 Uiso 1 1 calc R U . . .
C43 C 0.1526(5) 0.7212(15) 0.5171(9) 0.070(5) Uani 1 1 d . U . . .
C44 C 0.1861(4) 0.7743(14) 0.5614(9) 0.071(5) Uani 1 1 d . . . . .
H44A H 0.188375 0.777653 0.607864 0.085 Uiso 1 1 calc R U . . .
H44B H 0.187931 0.847796 0.545876 0.085 Uiso 1 1 calc R U . . .
C45 C 0.2135(4) 0.6985(13) 0.5540(9) 0.061(5) Uani 1 1 d . . . . .
C46 C 0.2503(4) 0.7107(15) 0.5828(10) 0.080(6) Uani 1 1 d . . . . .
H46 H 0.260475 0.768620 0.611920 0.096 Uiso 1 1 calc R U . . .
C47 C 0.4002(6) 0.257(2) 0.8492(12) 0.106(7) Uani 1 1 d . U . . .
H47 H 0.408388 0.198297 0.879090 0.127 Uiso 1 1 calc R U . . .
C48 C 0.3648(5) 0.2708(17) 0.8168(10) 0.083(6) Uani 1 1 d . U . . .
H48 H 0.349319 0.218606 0.820350 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3524(6) 0.3660(18) 0.7780(12) 0.098(7) Uani 1 1 d . U . . .
C50 C 0.3755(6) 0.4318(17) 0.7656(12) 0.098(7) Uani 1 1 d . . . . .
H50 H 0.367842 0.488371 0.734253 0.118 Uiso 1 1 calc R U . . .
C51 C 0.4103(6) 0.4126(19) 0.8004(13) 0.110(8) Uani 1 1 d . . . . .
H51 H 0.426175 0.463575 0.797222 0.132 Uiso 1 1 calc R U . . .
C52 C 0.3144(6) 0.3849(15) 0.7439(14) 0.104(8) Uani 1 1 d . . . . .
H52 H 0.305942 0.436699 0.709624 0.124 Uiso 1 1 calc R U . . .
C53 C 0.2575(4) 0.3575(17) 0.7304(10) 0.075(6) Uani 1 1 d . . . . .
C54 C 0.2436(5) 0.4503(13) 0.6902(8) 0.062(4) Uani 1 1 d . . . . .
H54 H 0.257785 0.497847 0.678611 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2083(6) 0.4681(14) 0.6687(9) 0.077(5) Uani 1 1 d . . . . .
H55 H 0.198766 0.533681 0.647454 0.093 Uiso 1 1 calc R U . . .
C56 C 0.1870(5) 0.3901(12) 0.6782(8) 0.058(4) Uani 1 1 d . . . . .
C57 C 0.1496(5) 0.3871(14) 0.6567(10) 0.069(5) Uani 1 1 d . . . . .
C58 C 0.1241(6) 0.4529(14) 0.6144(9) 0.076(5) Uani 1 1 d . . . . .
H58 H 0.129206 0.513673 0.593928 0.091 Uiso 1 1 calc R U . . .
C59 C 0.0892(5) 0.4246(16) 0.6029(10) 0.080(5) Uani 1 1 d . . . . .
H59 H 0.071291 0.471554 0.577250 0.096 Uiso 1 1 calc R U . . .
C60 C 0.0810(5) 0.3318(14) 0.6277(10) 0.077(5) Uani 1 1 d . . . . .
H60 H 0.057657 0.313795 0.616539 0.092 Uiso 1 1 calc R U . . .
C61 C 0.1072(5) 0.2634(13) 0.6699(8) 0.062(4) Uani 1 1 d . . . . .
H61 H 0.101681 0.201060 0.688604 0.075 Uiso 1 1 calc R U . . .
C62 C 0.1420(5) 0.2902(13) 0.6838(9) 0.065(5) Uani 1 1 d . . . . .
C63 C 0.1744(4) 0.2272(13) 0.7247(10) 0.071(5) Uani 1 1 d . . . . .
H63A H 0.177216 0.220109 0.771458 0.085 Uiso 1 1 calc R U . . .
H63B H 0.174367 0.154942 0.705958 0.085 Uiso 1 1 calc R U . . .
C64 C 0.2016(5) 0.2986(14) 0.7181(10) 0.072(5) Uani 1 1 d . . . . .
C65 C 0.2372(4) 0.2832(14) 0.7438(8) 0.063(4) Uani 1 1 d . . . . .
H65 H 0.247126 0.222132 0.770140 0.075 Uiso 1 1 calc R U . . .
N1 N 0.4390(3) 0.1208(8) 0.7233(5) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.3082(3) 0.1585(11) 0.6408(7) 0.061(4) Uani 1 1 d . . . . .
N3 N 0.4386(3) 0.6222(8) 0.6886(5) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.3073(3) 0.6510(10) 0.5973(7) 0.061(4) Uani 1 1 d . . . . .
N5 N 0.4231(5) 0.3216(18) 0.8399(11) 0.115(6) Uani 1 1 d . . . . .
N6 N 0.2938(4) 0.3332(14) 0.7604(8) 0.086(5) Uani 1 1 d . . . . .
O1 O 0.5087(2) 0.1606(8) 0.8647(4) 0.046(2) Uani 1 1 d . . . . .
O2 O 0.5058(2) -0.0111(7) 0.8337(4) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.5034(2) 0.4930(6) 0.6741(4) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.5069(3) 0.6640(7) 0.6462(4) 0.043(2) Uani 1 1 d . . . . .
O1W O 0.500000 0.3189(10) 0.750000 0.056(4) Uani 1 2 d S TU P . .
O2W O 0.500000 0.8180(10) 0.750000 0.060(4) Uani 1 2 d S TU P . .


_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
Cd1 O2W 2.257(12) . ?
Cd1 N3 2.377(10) 2_656 ?
Cd1 N3 2.377(10) . ?
Cd1 O4 2.396(8) . ?
Cd1 O4 2.396(8) 2_656 ?
Cd1 O3 2.409(8) . ?
Cd1 O3 2.409(8) 2_656 ?
Cd1 C5 2.719(11) . ?
Cd1 C5 2.719(11) 2_656 ?
Cd2 O1W 2.277(12) . ?
Cd2 O1 2.378(8) 2_656 ?
Cd2 O1 2.378(8) . ?
Cd2 N1 2.381(10) 2_656 ?
Cd2 N1 2.381(10) . ?
Cd2 O2 2.457(8) . ?
Cd2 O2 2.457(8) 2_656 ?
Cd2 C1 2.738(12) . ?
Cd2 C1 2.738(12) 2_656 ?
C1 O2 1.235(15) . ?
C1 O1 1.250(15) . ?
C1 C2 1.514(16) . ?
C2 C4 1.387(17) . ?
C2 C3 1.486(15) . ?
C3 C4 1.367(16) 5_657 ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 O3 1.240(14) . ?
C5 O4 1.245(15) . ?
C5 C6 1.518(16) . ?
C6 C8 1.370(17) 5_666 ?
C6 C7 1.501(15) . ?
C7 C8 1.362(16) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.319(16) . ?
C9 C10 1.347(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 C14 1.44(2) . ?
C12 C13 1.370(18) . ?
C12 H12 0.9300 . ?
C13 N1 1.314(16) . ?
C13 H13 0.9300 . ?
C14 N2 1.246(19) . ?
C14 H14 0.9300 . ?
C15 C27 1.38(2) . ?
C15 C16 1.40(2) . ?
C15 N2 1.417(19) . ?
C16 C17 1.36(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9300 . ?
C18 C26 1.38(2) . ?
C18 C19 1.48(2) . ?
C19 C24 1.36(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.41(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.44(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.54(2) . ?
C25 C26 1.54(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.40(2) . ?
C27 H27 0.9300 . ?
C28 N3 1.325(16) . ?
C28 C29 1.386(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.36(2) . ?
C30 C33 1.49(2) . ?
C31 C32 1.396(19) . ?
C31 H31 0.9300 . ?
C32 N3 1.325(16) . ?
C32 H32 0.9300 . ?
C33 N4 1.26(2) . ?
C33 H33 0.9300 . ?
C34 C46 1.35(2) . ?
C34 C35 1.41(2) . ?
C34 N4 1.418(19) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9300 . ?
C37 C45 1.37(2) . ?
C37 C38 1.47(2) . ?
C38 C43 1.37(2) . ?
C38 C39 1.40(2) . ?
C39 C40 1.34(2) . ?
C39 H39 0.9300 . ?
C40 C41 1.41(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.43(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.49(2) . ?
C44 C45 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.41(2) . ?
C46 H46 0.9300 . ?
C47 N5 1.31(3) . ?
C47 C48 1.37(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.41(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.36(3) . ?
C49 C52 1.48(3) . ?
C50 C51 1.36(3) . ?
C50 H50 0.9300 . ?
C51 N5 1.37(3) . ?
C51 H51 0.9300 . ?
C52 N6 1.22(2) . ?
C52 H52 0.9300 . ?
C53 C65 1.35(2) . ?
C53 C54 1.40(2) . ?
C53 N6 1.42(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.37(2) . ?
C55 H55 0.9300 . ?
C56 C64 1.39(2) . ?
C56 C57 1.44(2) . ?
C57 C58 1.36(2) . ?
C57 C62 1.41(2) . ?
C58 C59 1.42(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.35(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.39(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.40(2) . ?
C61 H61 0.9300 . ?
C62 C63 1.50(2) . ?
C63 C64 1.48(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.38(2) . ?
C65 H65 0.9300 . ?

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
O2W Cd1 N3 93.2(3) . 2_656 ?
O2W Cd1 N3 93.2(3) . . ?
N3 Cd1 N3 173.6(5) 2_656 . ?
O2W Cd1 O4 80.9(2) . . ?
N3 Cd1 O4 91.6(3) 2_656 . ?
N3 Cd1 O4 89.4(3) . . ?
O2W Cd1 O4 80.9(2) . 2_656 ?
N3 Cd1 O4 89.4(3) 2_656 2_656 ?
N3 Cd1 O4 91.6(3) . 2_656 ?
O4 Cd1 O4 161.8(4) . 2_656 ?
O2W Cd1 O3 135.19(19) . . ?
N3 Cd1 O3 89.9(3) 2_656 . ?
N3 Cd1 O3 85.6(3) . . ?
O4 Cd1 O3 54.3(3) . . ?
O4 Cd1 O3 143.8(3) 2_656 . ?
O2W Cd1 O3 135.19(19) . 2_656 ?
N3 Cd1 O3 85.6(3) 2_656 2_656 ?
N3 Cd1 O3 89.9(3) . 2_656 ?
O4 Cd1 O3 143.8(3) . 2_656 ?
O4 Cd1 O3 54.3(3) 2_656 2_656 ?
O3 Cd1 O3 89.6(4) . 2_656 ?
O2W Cd1 C5 108.1(3) . . ?
N3 Cd1 C5 92.5(3) 2_656 . ?
N3 Cd1 C5 85.5(4) . . ?
O4 Cd1 C5 27.3(3) . . ?
O4 Cd1 C5 170.7(4) 2_656 . ?
O3 Cd1 C5 27.1(3) . . ?
O3 Cd1 C5 116.7(4) 2_656 . ?
O2W Cd1 C5 108.1(3) . 2_656 ?
N3 Cd1 C5 85.5(4) 2_656 2_656 ?
N3 Cd1 C5 92.5(4) . 2_656 ?
O4 Cd1 C5 170.7(4) . 2_656 ?
O4 Cd1 C5 27.3(3) 2_656 2_656 ?
O3 Cd1 C5 116.7(4) . 2_656 ?
O3 Cd1 C5 27.1(3) 2_656 2_656 ?
C5 Cd1 C5 143.9(6) . 2_656 ?
O1W Cd2 O1 81.7(2) . 2_656 ?
O1W Cd2 O1 81.7(2) . . ?
O1 Cd2 O1 163.4(5) 2_656 . ?
O1W Cd2 N1 93.4(3) . 2_656 ?
O1 Cd2 N1 88.2(3) 2_656 2_656 ?
O1 Cd2 N1 92.8(3) . 2_656 ?
O1W Cd2 N1 93.4(3) . . ?
O1 Cd2 N1 92.8(3) 2_656 . ?
O1 Cd2 N1 88.2(3) . . ?
N1 Cd2 N1 173.2(5) 2_656 . ?
O1W Cd2 O2 135.48(19) . . ?
O1 Cd2 O2 142.8(3) 2_656 . ?
O1 Cd2 O2 53.8(3) . . ?
N1 Cd2 O2 89.7(3) 2_656 . ?
N1 Cd2 O2 85.4(3) . . ?
O1W Cd2 O2 135.48(19) . 2_656 ?
O1 Cd2 O2 53.8(3) 2_656 2_656 ?
O1 Cd2 O2 142.8(3) . 2_656 ?
N1 Cd2 O2 85.4(3) 2_656 2_656 ?
N1 Cd2 O2 89.7(3) . 2_656 ?
O2 Cd2 O2 89.0(4) . 2_656 ?
O1W Cd2 C1 108.7(3) . . ?
O1 Cd2 C1 169.3(4) 2_656 . ?
O1 Cd2 C1 27.1(3) . . ?
N1 Cd2 C1 93.6(3) 2_656 . ?
N1 Cd2 C1 84.2(3) . . ?
O2 Cd2 C1 26.8(3) . . ?
O2 Cd2 C1 115.8(4) 2_656 . ?
O1W Cd2 C1 108.7(3) . 2_656 ?
O1 Cd2 C1 27.1(3) 2_656 2_656 ?
O1 Cd2 C1 169.3(4) . 2_656 ?
N1 Cd2 C1 84.2(3) 2_656 2_656 ?
N1 Cd2 C1 93.6(3) . 2_656 ?
O2 Cd2 C1 115.8(4) . 2_656 ?
O2 Cd2 C1 26.8(3) 2_656 2_656 ?
C1 Cd2 C1 142.6(6) . 2_656 ?
O2 C1 O1 123.4(11) . . ?
O2 C1 C2 119.8(11) . . ?
O1 C1 C2 116.7(12) . . ?
O2 C1 Cd2 63.8(6) . . ?
O1 C1 Cd2 60.2(6) . . ?
C2 C1 Cd2 169.3(8) . . ?
C4 C2 C3 119.9(10) . . ?
C4 C2 C1 121.1(11) . . ?
C3 C2 C1 118.9(10) . . ?
C4 C3 C2 114.7(9) 5_657 . ?
C4 C3 H3 122.6 5_657 . ?
C2 C3 H3 122.6 . . ?
C3 C4 C2 125.0(11) 5_657 . ?
C3 C4 H4 117.5 5_657 . ?
C2 C4 H4 117.5 . . ?
O3 C5 O4 123.8(10) . . ?
O3 C5 C6 118.9(11) . . ?
O4 C5 C6 117.2(11) . . ?
O3 C5 Cd1 62.4(6) . . ?
O4 C5 Cd1 61.8(6) . . ?
C6 C5 Cd1 173.0(8) . . ?
C8 C6 C7 119.4(10) 5_666 . ?
C8 C6 C5 122.6(10) 5_666 . ?
C7 C6 C5 118.0(10) . . ?
C8 C7 C6 115.1(10) . . ?
C8 C7 H7 122.4 . . ?
C6 C7 H7 122.4 . . ?
C7 C8 C6 125.5(11) . 5_666 ?
C7 C8 H8 117.3 . . ?
C6 C8 H8 117.3 5_666 . ?
N1 C9 C10 122.3(12) . . ?
N1 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C11 122.3(13) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 115.0(12) . . ?
C10 C11 C14 120.7(14) . . ?
C12 C11 C14 124.0(14) . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
N1 C13 C12 124.3(12) . . ?
N1 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
N2 C14 C11 122.9(15) . . ?
N2 C14 H14 118.5 . . ?
C11 C14 H14 118.5 . . ?
C27 C15 C16 116.7(13) . . ?
C27 C15 N2 116.4(13) . . ?
C16 C15 N2 126.9(14) . . ?
C17 C16 C15 124.3(15) . . ?
C17 C16 H16 117.9 . . ?
C15 C16 H16 117.9 . . ?
C16 C17 C18 118.5(16) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C26 C18 C17 119.0(15) . . ?
C26 C18 C19 109.1(15) . . ?
C17 C18 C19 131.8(18) . . ?
C24 C19 C20 120.1(16) . . ?
C24 C19 C18 109.9(16) . . ?
C20 C19 C18 130.0(16) . . ?
C21 C20 C19 119.4(17) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.3(18) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.6(17) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.8(16) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 120.7(17) . . ?
C19 C24 C25 109.6(14) . . ?
C23 C24 C25 129.7(14) . . ?
C24 C25 C26 102.3(12) . . ?
C24 C25 H25A 111.3 . . ?
C26 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C26 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C18 C26 C27 120.8(15) . . ?
C18 C26 C25 108.9(14) . . ?
C27 C26 C25 130.1(15) . . ?
C15 C27 C26 120.5(14) . . ?
C15 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N3 C28 C29 122.0(13) . . ?
N3 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C30 C29 C28 119.8(14) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.5(13) . . ?
C29 C30 C33 120.4(14) . . ?
C31 C30 C33 120.1(15) . . ?
C30 C31 C32 117.3(13) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 H31 121.4 . . ?
N3 C32 C31 124.0(12) . . ?
N3 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N4 C33 C30 121.8(17) . . ?
N4 C33 H33 119.1 . . ?
C30 C33 H33 119.1 . . ?
C46 C34 C35 119.9(15) . . ?
C46 C34 N4 118.9(15) . . ?
C35 C34 N4 121.1(16) . . ?
C36 C35 C34 119.2(16) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 121.6(15) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C45 C37 C36 116.7(14) . . ?
C45 C37 C38 109.0(13) . . ?
C36 C37 C38 134.3(14) . . ?
C43 C38 C39 119.9(16) . . ?
C43 C38 C37 108.7(13) . . ?
C39 C38 C37 131.4(16) . . ?
C40 C39 C38 120.8(17) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 122.0(17) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 115.6(17) . . ?
C40 C41 H41 122.2 . . ?
C42 C41 H41 122.2 . . ?
C43 C42 C41 122.3(18) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C38 119.3(17) . . ?
C42 C43 C44 130.5(18) . . ?
C38 C43 C44 110.2(15) . . ?
C43 C44 C45 102.8(13) . . ?
C43 C44 H44A 111.2 . . ?
C45 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C45 C44 H44B 111.2 . . ?
H44A C44 H44B 109.1 . . ?
C37 C45 C46 122.6(14) . . ?
C37 C45 C44 109.3(13) . . ?
C46 C45 C44 128.1(14) . . ?
C34 C46 C45 119.8(17) . . ?
C34 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N5 C47 C48 123(2) . . ?
N5 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C47 C48 C49 118(2) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C50 C49 C48 119(2) . . ?
C50 C49 C52 121(2) . . ?
C48 C49 C52 119.6(19) . . ?
C49 C50 C51 118(2) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C50 C51 N5 123.2(19) . . ?
C50 C51 H51 118.4 . . ?
N5 C51 H51 118.4 . . ?
N6 C52 C49 121(2) . . ?
N6 C52 H52 119.6 . . ?
C49 C52 H52 119.6 . . ?
C65 C53 C54 122.4(15) . . ?
C65 C53 N6 114.1(17) . . ?
C54 C53 N6 123.5(17) . . ?
C55 C54 C53 117.4(15) . . ?
C55 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?
C56 C55 C54 120.6(16) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C64 119.9(17) . . ?
C55 C56 C57 130.6(16) . . ?
C64 C56 C57 109.4(15) . . ?
C58 C57 C62 121.9(17) . . ?
C58 C57 C56 131.6(18) . . ?
C62 C57 C56 106.3(17) . . ?
C57 C58 C59 116.8(17) . . ?
C57 C58 H58 121.6 . . ?
C59 C58 H58 121.6 . . ?
C60 C59 C58 122.5(18) . . ?
C60 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 C61 120.3(19) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 118.6(17) . . ?
C60 C61 H61 120.7 . . ?
C62 C61 H61 120.7 . . ?
C61 C62 C57 119.5(16) . . ?
C61 C62 C63 128.4(16) . . ?
C57 C62 C63 112.1(15) . . ?
C64 C63 C62 100.8(14) . . ?
C64 C63 H63A 111.6 . . ?
C62 C63 H63A 111.6 . . ?
C64 C63 H63B 111.6 . . ?
C62 C63 H63B 111.6 . . ?
H63A C63 H63B 109.4 . . ?
C65 C64 C56 119.7(16) . . ?
C65 C64 C63 128.7(17) . . ?
C56 C64 C63 111.5(16) . . ?
C53 C65 C64 119.3(17) . . ?
C53 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C13 N1 C9 117.3(11) . . ?
C13 N1 Cd2 121.7(8) . . ?
C9 N1 Cd2 121.0(8) . . ?
C14 N2 C15 120.7(14) . . ?
C28 N3 C32 117.5(11) . . ?
C28 N3 Cd1 119.9(8) . . ?
C32 N3 Cd1 122.7(9) . . ?
C33 N4 C34 123.6(15) . . ?
C47 N5 C51 117(2) . . ?
C52 N6 C53 120.1(19) . . ?
C1 O1 Cd2 92.7(8) . . ?
C1 O2 Cd2 89.3(7) . . ?
C5 O3 Cd1 90.5(7) . . ?
C5 O4 Cd1 90.9(7) . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.161

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2336302'
_audit_update_record             
;
2024-12-01 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_shelx               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of 174 Ang3.
RESPONSE: Hydrophobic cavities are free within the crystal lattice. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18 N2 O4 Zn'
_chemical_formula_sum            'C27 H18 N2 O4 Zn'
_chemical_formula_weight         499.80

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8901(16)
_cell_length_b                   10.9435(16)
_cell_length_c                   11.3604(17)
_cell_angle_alpha                110.319(4)
_cell_angle_beta                 100.038(4)
_cell_angle_gamma                98.351(4)
_cell_volume                     1218.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    45575
_cell_measurement_theta_min      2.975
_cell_measurement_theta_max      27.163

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.789
_exptl_transmission_factor_max   0.855
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.042
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45575
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.975
_diffrn_reflns_theta_max         27.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5337
_reflns_number_gt                4876
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1153P)²+1.0047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5337
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1715
_refine_ls_wR_factor_gt          0.1666
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.46795(3) 0.44361(3) 0.85728(3) 0.02741(15) Uani 1 1 d . . . . .
O1 O 0.4673(3) 0.2777(3) 0.9012(3) 0.0513(7) Uani 1 1 d . . . . .
O2 O 0.5165(3) 0.3590(2) 1.1179(3) 0.0504(7) Uani 1 1 d . . . . .
O3 O 0.6594(2) 0.4731(3) 0.8852(3) 0.0494(6) Uani 1 1 d . . . . .
O4 O 0.7054(2) 0.5496(3) 1.0997(3) 0.0490(6) Uani 1 1 d . . . . .
N1 N 0.4081(3) 0.3552(3) 0.6611(3) 0.0401(6) Uani 1 1 d . . . . .
N2 N 0.1406(4) 0.2029(4) 0.2105(4) 0.0565(9) Uani 1 1 d . . . . .
C1 C 0.4827(4) 0.3644(5) 0.5831(4) 0.0601(11) Uani 1 1 d . . . . .
H1 H 0.569794 0.399560 0.619157 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4388(4) 0.3249(6) 0.4516(5) 0.0719(14) Uani 1 1 d . . . . .
H2 H 0.494950 0.335130 0.401011 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3106(4) 0.2701(5) 0.3959(4) 0.0529(9) Uani 1 1 d . . . . .
C4 C 0.2336(5) 0.2527(5) 0.4746(5) 0.0659(13) Uani 1 1 d . . . . .
H4 H 0.147231 0.211993 0.439897 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2850(4) 0.2961(5) 0.6058(4) 0.0621(12) Uani 1 1 d . . . . .
H5 H 0.231550 0.283690 0.658176 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2574(5) 0.2396(5) 0.2575(4) 0.0604(11) Uani 1 1 d . . . . .
H6 H 0.312295 0.248081 0.205202 0.073 Uiso 1 1 calc R U . . .
C7 C 0.0878(4) 0.1770(4) 0.0783(4) 0.0512(9) Uani 1 1 d . . . . .
C8 C 0.1581(4) 0.1600(5) -0.0163(4) 0.0538(9) Uani 1 1 d . . . . .
H8 H 0.245076 0.162602 0.005854 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1002(4) 0.1394(4) -0.1419(4) 0.0532(9) Uani 1 1 d . . . . .
H9 H 0.147572 0.129291 -0.204049 0.064 Uiso 1 1 calc R U . . .
C10 C -0.0288(4) 0.1341(4) -0.1735(4) 0.0499(9) Uani 1 1 d . . . . .
C11 C -0.1149(4) 0.1188(4) -0.2955(4) 0.0581(11) Uani 1 1 d . . . . .
C12 C -0.0911(6) 0.1133(6) -0.4151(5) 0.0741(14) Uani 1 1 d . . . . .
H12 H -0.008865 0.116288 -0.428089 0.089 Uiso 1 1 calc R U . . .
C13 C -0.1914(7) 0.1035(7) -0.5119(6) 0.0888(18) Uani 1 1 d . . . . .
H13 H -0.177815 0.098684 -0.591785 0.107 Uiso 1 1 calc R U . . .
C14 C -0.3123(7) 0.1009(8) -0.4907(7) 0.101(2) Uani 1 1 d . . . . .
H14 H -0.379700 0.090838 -0.558579 0.121 Uiso 1 1 calc R U . . .
C15 C -0.3368(6) 0.1122(7) -0.3761(7) 0.0868(18) Uani 1 1 d . . . . .
H15 H -0.418638 0.114703 -0.363326 0.104 Uiso 1 1 calc R U . . .
C16 C -0.2379(5) 0.1201(5) -0.2775(5) 0.0663(12) Uani 1 1 d . . . . .
C17 C -0.2388(4) 0.1352(5) -0.1401(5) 0.0635(12) Uani 1 1 d . . . . .
H17A H -0.267177 0.214871 -0.095177 0.076 Uiso 1 1 calc R U . . .
H17B H -0.293094 0.057800 -0.138002 0.076 Uiso 1 1 calc R U . . .
C18 C -0.1018(4) 0.1461(4) -0.0832(5) 0.0514(9) Uani 1 1 d . . . . .
C19 C -0.0433(4) 0.1676(4) 0.0445(5) 0.0550(10) Uani 1 1 d . . . . .
H19 H -0.091451 0.175382 0.105766 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7350(3) 0.5105(3) 0.9932(4) 0.0375(7) Uani 1 1 d . . . . .
C21 C 0.8730(3) 0.5065(3) 0.9968(4) 0.0378(7) Uani 1 1 d . . . . .
C22 C 0.9599(3) 0.5391(4) 1.1134(4) 0.0461(8) Uani 1 1 d . . . . .
H22 H 0.933257 0.565588 1.190087 0.055 Uiso 1 1 calc R U . . .
C23 C 1.0867(3) 0.5323(4) 1.1165(4) 0.0456(8) Uani 1 1 d . . . . .
H23 H 1.144614 0.554125 1.195119 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4930(3) 0.2663(3) 1.0079(4) 0.0380(7) Uani 1 1 d . . . . .
C25 C 0.4954(3) 0.1277(3) 1.0048(4) 0.0351(7) Uani 1 1 d . . . . .
C26 C 0.5514(3) 0.1100(3) 1.1148(4) 0.0405(7) Uani 1 1 d . . . . .
H26 H 0.585964 0.183775 1.191822 0.049 Uiso 1 1 calc R U . . .
C27 C 0.5563(4) -0.0174(3) 1.1109(4) 0.0415(7) Uani 1 1 d . . . . .
H27 H 0.593928 -0.029062 1.185149 0.050 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 O3 2.014(2) . ?
Zn1 N1 2.035(3) . ?
Zn1 O4 2.036(2) 2_667 ?
Zn1 O1 2.042(2) . ?
Zn1 O2 2.057(2) 2_667 ?
Zn1 Zn1 2.9508(8) 2_667 ?
O1 C24 1.250(5) . ?
O2 C24 1.260(5) . ?
O3 C20 1.246(5) . ?
O4 C20 1.251(5) . ?
N1 C1 1.321(5) . ?
N1 C5 1.335(5) . ?
N2 C6 1.237(6) . ?
N2 C7 1.422(5) . ?
C1 C2 1.374(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(7) . ?
C3 C6 1.477(6) . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C19 1.392(6) . ?
C7 C8 1.402(6) . ?
C8 C9 1.381(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C18 1.386(6) . ?
C10 C11 1.473(6) . ?
C11 C16 1.391(7) . ?
C11 C12 1.410(8) . ?
C12 C13 1.371(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.342(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.514(8) . ?
C17 C18 1.488(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.402(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.504(4) . ?
C21 C23 1.378(5) 2_767 ?
C21 C22 1.384(5) . ?
C22 C23 1.389(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.508(4) . ?
C25 C26 1.382(5) . ?
C25 C27 1.395(5) 2_657 ?
C26 C27 1.389(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
O3 Zn1 N1 102.00(12) . . ?
O3 Zn1 O4 158.99(13) . 2_667 ?
N1 Zn1 O4 98.96(13) . 2_667 ?
O3 Zn1 O1 89.03(12) . . ?
N1 Zn1 O1 99.79(12) . . ?
O4 Zn1 O1 88.83(12) 2_667 . ?
O3 Zn1 O2 88.67(12) . 2_667 ?
N1 Zn1 O2 100.14(12) . 2_667 ?
O4 Zn1 O2 86.25(12) 2_667 2_667 ?
O1 Zn1 O2 159.98(13) . 2_667 ?
O3 Zn1 Zn1 82.67(9) . 2_667 ?
N1 Zn1 Zn1 174.51(9) . 2_667 ?
O4 Zn1 Zn1 76.47(9) 2_667 2_667 ?
O1 Zn1 Zn1 77.24(9) . 2_667 ?
O2 Zn1 Zn1 82.74(9) 2_667 2_667 ?
C24 O1 Zn1 130.8(3) . . ?
C24 O2 Zn1 122.6(2) . 2_667 ?
C20 O3 Zn1 123.9(2) . . ?
C20 O4 Zn1 131.1(2) . 2_667 ?
C1 N1 C5 116.8(4) . . ?
C1 N1 Zn1 123.1(3) . . ?
C5 N1 Zn1 119.7(3) . . ?
C6 N2 C7 121.3(4) . . ?
N1 C1 C2 123.7(4) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 C6 121.4(4) . . ?
C2 C3 C6 120.7(4) . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C3 120.7(5) . . ?
N2 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
C19 C7 C8 119.8(4) . . ?
C19 C7 N2 115.6(4) . . ?
C8 C7 N2 124.6(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C18 121.6(4) . . ?
C9 C10 C11 131.2(4) . . ?
C18 C10 C11 107.1(4) . . ?
C16 C11 C12 119.1(5) . . ?
C16 C11 C10 109.0(4) . . ?
C12 C11 C10 131.7(5) . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 122.6(6) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 118.6(6) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 120.9(6) . . ?
C15 C16 C17 129.3(5) . . ?
C11 C16 C17 109.7(4) . . ?
C18 C17 C16 102.1(4) . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C10 C18 C19 119.8(4) . . ?
C10 C18 C17 112.0(4) . . ?
C19 C18 C17 128.3(4) . . ?
C7 C19 C18 119.0(4) . . ?
C7 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O3 C20 O4 125.4(3) . . ?
O3 C20 C21 117.6(3) . . ?
O4 C20 C21 116.9(3) . . ?
C23 C21 C22 119.5(3) 2_767 . ?
C23 C21 C20 120.2(3) 2_767 . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C21 C23 C22 120.1(4) 2_767 . ?
C21 C23 H23 119.9 2_767 . ?
C22 C23 H23 119.9 . . ?
O1 C24 O2 126.4(3) . . ?
O1 C24 C25 116.8(3) . . ?
O2 C24 C25 116.8(3) . . ?
C26 C25 C27 120.0(3) . 2_657 ?
C26 C25 C24 120.4(3) . . ?
C27 C25 C24 119.6(3) 2_657 . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C25 119.7(3) . 2_657 ?
C26 C27 H27 120.1 . . ?
C25 C27 H27 120.1 2_657 . ?

_refine_diff_density_max         1.689
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.126

