# Supplementary Information (SI) for RSC Medicinal Chemistry.
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 2369949'
loop_
_audit_author_name
_audit_author_address
'Zdenek Travnicek'
;Palacky University in Olomouc, CATRIN, RCPTM
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu N4 O7'
_chemical_formula_weight         618.09

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.269(8)
_cell_length_b                   40.45(5)
_cell_length_c                   9.081(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.25(3)
_cell_angle_gamma                90
_cell_volume                     2811(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5865
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.73

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.832
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32674
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measured_fraction_theta_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.747
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.747
_diffrn_reflns_point_group_measured_fraction_full 0.856
_reflns_number_total             4316
_reflns_number_gt                3288
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0511P)²+2.2306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4316
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1255
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_restrained_S_all      1.272
_refine_ls_shift/su_max          0.001
_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
Cu Cu 0.71322(6) 0.60314(2) 0.43214(7) 0.0288(2) Uani 1 1 d . . . . .
O1 O 0.8804(4) 0.63455(8) 0.5286(5) 0.0594(9) Uani 1 1 d . . . . .
N1 N 0.6320(4) 0.61789(9) 0.1769(5) 0.0287(9) Uani 1 1 d . . . . .
O2 O 0.5837(4) 0.65239(7) 0.4936(4) 0.0412(9) Uani 1 1 d . . . . .
N2 N 0.5235(4) 0.57575(8) 0.3350(5) 0.0254(9) Uani 1 1 d . . . . .
O3 O 1.0266(4) 0.74639(8) 0.6229(5) 0.0594(9) Uani 1 1 d . . . . .
N3 N 0.7217(5) 0.57902(9) 0.6521(5) 0.0319(10) Uani 1 1 d . . . . .
O4 O 0.8878(4) 0.56663(9) 0.3820(5) 0.0429(10) Uani 1 1 d . . . . .
H4W H 0.858(7) 0.5468(13) 0.366(7) 0.051 Uiso 1 1 d . U . . .
H4V H 0.958(7) 0.5636(14) 0.475(7) 0.051 Uiso 1 1 d . U . . .
N4 N 0.8477(6) 0.48173(11) 0.3012(5) 0.0449(11) Uani 1 1 d . . . . .
C4 C 0.8521(5) 0.66559(10) 0.5503(6) 0.0274(11) Uani 1 1 d . . . . .
O5 O 0.9610(6) 0.49022(11) 0.2652(7) 0.0965(18) Uani 1 1 d . . . . .
C5 C 0.6856(5) 0.67430(11) 0.5349(6) 0.0287(11) Uani 1 1 d . . . . .
O6 O 0.7482(5) 0.50312(9) 0.3045(5) 0.0601(11) Uani 1 1 d . . . . .
C6 C 0.6507(5) 0.70861(11) 0.5676(6) 0.0337(12) Uani 1 1 d . . . . .
O7 O 0.8268(5) 0.45215(9) 0.3318(5) 0.0568(11) Uani 1 1 d . . . . .
C7 C 0.4994(6) 0.71678(13) 0.5605(7) 0.0522(16) Uani 1 1 d . . . . .
H7 H 0.411564 0.700953 0.535865 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4650(7) 0.74892(13) 0.5889(8) 0.0638(19) Uani 1 1 d . . . . .
H8 H 0.353301 0.753890 0.584139 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5795(7) 0.77297(14) 0.6224(9) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.551976 0.794392 0.641920 0.080 Uiso 1 1 calc R U . . .
C10 C 0.7297(7) 0.76541(12) 0.6266(8) 0.0602(18) Uani 1 1 d . . . . .
H10 H 0.815398 0.781570 0.646937 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7659(6) 0.73296(11) 0.6009(7) 0.0415(14) Uani 1 1 d . . . . .
C12 C 0.9280(6) 0.72422(12) 0.6034(8) 0.0510(16) Uani 1 1 d . . . . .
C13 C 0.9625(5) 0.68996(11) 0.5808(6) 0.0380(13) Uani 1 1 d . . . . .
C14 C 1.1260(6) 0.68157(15) 0.5800(9) 0.0513(17) Uani 1 1 d . . . . .
H14B H 1.200(6) 0.6952(12) 0.657(6) 0.039(14) Uiso 1 1 d . . . . .
H14A H 1.157(6) 0.6597(13) 0.631(6) 0.041(14) Uiso 1 1 d . . . . .
C15 C 1.1266(6) 0.68423(15) 0.4022(9) 0.0512(17) Uani 1 1 d . . . . .
H15 H 1.105(6) 0.7024(13) 0.351(6) 0.042(16) Uiso 1 1 d . . . . .
C16 C 1.1449(6) 0.66025(14) 0.3011(8) 0.0572(17) Uani 1 1 d . . . . .
C17 C 1.1453(9) 0.66790(19) 0.1227(10) 0.095(3) Uani 1 1 d . . . . .
H17C H 1.115960 0.690678 0.096082 0.143 Uiso 1 1 calc R U . . .
H17B H 1.060944 0.654011 0.045806 0.143 Uiso 1 1 calc R U . . .
H17A H 1.259327 0.663478 0.122597 0.143 Uiso 1 1 calc R U . . .
C18 C 1.1704(7) 0.62466(14) 0.3545(10) 0.077(2) Uani 1 1 d . . . . .
H18C H 1.290098 0.618451 0.380177 0.116 Uiso 1 1 calc R U . . .
H18B H 1.095798 0.610765 0.270564 0.116 Uiso 1 1 calc R U . . .
H18A H 1.141698 0.622099 0.446888 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4332(5) 0.57840(10) 0.1651(6) 0.0267(11) Uani 1 1 d . . . . .
C20 C 0.4970(5) 0.60270(11) 0.0728(6) 0.0283(11) Uani 1 1 d . . . . .
C21 C 0.7007(6) 0.63979(11) 0.1071(6) 0.0361(12) Uani 1 1 d . . . . .
H21 H 0.798540 0.651277 0.173573 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6374(6) 0.64790(13) -0.0670(7) 0.0434(14) Uani 1 1 d . . . . .
H22 H 0.696047 0.663820 -0.101736 0.052 Uiso 1 1 calc R U . . .
C23 C 0.4989(6) 0.63277(13) -0.1729(7) 0.0435(13) Uani 1 1 d . . . . .
H23 H 0.455333 0.637275 -0.281401 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4275(5) 0.60967(11) -0.1035(6) 0.0347(12) Uani 1 1 d . . . . .
H24 H 0.330935 0.597727 -0.168978 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2960(5) 0.55986(11) 0.0948(6) 0.0360(12) Uani 1 1 d . . . . .
H25 H 0.232524 0.560139 -0.014460 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2529(6) 0.53909(12) 0.2023(7) 0.0421(14) Uani 1 1 d . . . . .
H26 H 0.156506 0.525333 0.157375 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3456(6) 0.53709(11) 0.3788(7) 0.0374(13) Uani 1 1 d . . . . .
H27 H 0.307501 0.523164 0.440563 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4840(5) 0.55604(10) 0.4424(6) 0.0279(11) Uani 1 1 d . . . . .
C29 C 0.5981(5) 0.55790(10) 0.6262(6) 0.0287(11) Uani 1 1 d . . . . .
C30 C 0.5848(6) 0.54010(11) 0.7628(6) 0.0369(12) Uani 1 1 d . . . . .
H30 H 0.494105 0.524941 0.740993 0.044 Uiso 1 1 calc R U . . .
C31 C 0.6997(7) 0.54406(13) 0.9276(7) 0.0438(13) Uani 1 1 d . . . . .
H31 H 0.685311 0.532146 1.009378 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8242(7) 0.56542(13) 0.9529(7) 0.0456(14) Uani 1 1 d . . . . .
H32 H 0.904902 0.569802 1.054752 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8312(6) 0.58239(12) 0.8118(6) 0.0389(13) Uani 1 1 d . . . . .
H33 H 0.921692 0.597540 0.832191 0.047 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
Cu O1 1.837(4) . ?
Cu N2 1.849(4) . ?
Cu N3 2.200(4) . ?
Cu O4 2.229(4) . ?
Cu N1 2.236(5) . ?
Cu O2 2.425(4) . ?
O1 C4 1.306(5) . ?
N1 C20 1.311(6) . ?
N1 C21 1.335(6) . ?
O2 C5 1.182(5) . ?
N2 C28 1.391(6) . ?
N2 C19 1.441(6) . ?
O3 C12 1.180(5) . ?
N3 C29 1.284(5) . ?
N3 C33 1.395(6) . ?
O4 H4W 0.83(5) . ?
O4 H4V 0.83(6) . ?
N4 O5 1.155(5) . ?
N4 O6 1.202(5) . ?
N4 O7 1.255(5) . ?
C4 C13 1.300(6) . ?
C4 C5 1.375(6) . ?
C5 C6 1.471(6) . ?
C6 C7 1.271(6) . ?
C6 C11 1.323(6) . ?
C7 C8 1.376(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.311(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.265(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(6) . ?
C12 C13 1.445(7) . ?
C13 C14 1.396(6) . ?
C14 C15 1.620(9) . ?
C14 H14B 0.92(5) . ?
C14 H14A 0.99(5) . ?
C15 C16 1.383(8) . ?
C15 H15 0.85(5) . ?
C16 C18 1.508(8) . ?
C16 C17 1.650(10) . ?
C17 H17C 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17A 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18A 0.9600 . ?
C19 C25 1.308(6) . ?
C19 C20 1.511(6) . ?
C20 C24 1.508(7) . ?
C21 C22 1.502(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.333(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.432(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.494(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.315(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.578(7) . ?
C29 C30 1.474(7) . ?
C30 C31 1.446(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.296(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.474(7) . ?
C32 H32 0.9300 . ?
C33 H33 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
O1 Cu N2 172.37(14) . . ?
O1 Cu N3 96.55(18) . . ?
N2 Cu N3 84.09(17) . . ?
O1 Cu O4 97.28(17) . . ?
N2 Cu O4 90.22(16) . . ?
N3 Cu O4 95.24(15) . . ?
O1 Cu N1 100.72(18) . . ?
N2 Cu N1 78.35(15) . . ?
N3 Cu N1 162.41(14) . . ?
O4 Cu N1 85.89(15) . . ?
O1 Cu O2 68.93(14) . . ?
N2 Cu O2 103.48(15) . . ?
N3 Cu O2 91.15(14) . . ?
O4 Cu O2 165.43(12) . . ?
N1 Cu O2 91.96(13) . . ?
C4 O1 Cu 126.2(3) . . ?
C20 N1 C21 111.6(4) . . ?
C20 N1 Cu 117.5(3) . . ?
C21 N1 Cu 130.9(3) . . ?
C5 O2 Cu 111.4(3) . . ?
C28 N2 C19 129.0(3) . . ?
C28 N2 Cu 113.0(3) . . ?
C19 N2 Cu 117.9(3) . . ?
C29 N3 C33 114.5(4) . . ?
C29 N3 Cu 112.3(3) . . ?
C33 N3 Cu 133.3(3) . . ?
Cu O4 H4W 120(4) . . ?
Cu O4 H4V 98(4) . . ?
H4W O4 H4V 95(5) . . ?
O5 N4 O6 115.4(5) . . ?
O5 N4 O7 122.7(5) . . ?
O6 N4 O7 121.8(5) . . ?
C13 C4 O1 127.5(4) . . ?
C13 C4 C5 115.0(4) . . ?
O1 C4 C5 117.4(4) . . ?
O2 C5 C4 114.0(4) . . ?
O2 C5 C6 126.9(4) . . ?
C4 C5 C6 119.1(4) . . ?
C7 C6 C11 115.3(5) . . ?
C7 C6 C5 120.0(4) . . ?
C11 C6 C5 124.7(4) . . ?
C6 C7 C8 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 124.2(5) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C10 C9 C8 116.3(5) . . ?
C10 C9 H9 121.9 . . ?
C8 C9 H9 121.9 . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C12 115.1(4) . . ?
C6 C11 C10 124.1(4) . . ?
C12 C11 C10 120.8(4) . . ?
O3 C12 C11 114.9(5) . . ?
O3 C12 C13 126.0(4) . . ?
C11 C12 C13 119.1(4) . . ?
C4 C13 C14 114.7(4) . . ?
C4 C13 C12 126.6(4) . . ?
C14 C13 C12 118.5(4) . . ?
C13 C14 C15 111.0(5) . . ?
C13 C14 H14B 103(3) . . ?
C15 C14 H14B 118(3) . . ?
C13 C14 H14A 107(3) . . ?
C15 C14 H14A 115(3) . . ?
H14B C14 H14A 102(4) . . ?
C16 C15 C14 131.1(6) . . ?
C16 C15 H15 107(4) . . ?
C14 C15 H15 121(4) . . ?
C15 C16 C18 119.5(6) . . ?
C15 C16 C17 124.2(6) . . ?
C18 C16 C17 116.3(5) . . ?
C16 C17 H17C 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C16 C18 H18C 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18C C18 H18B 109.5 . . ?
C16 C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
C25 C19 N2 118.8(4) . . ?
C25 C19 C20 121.5(5) . . ?
N2 C19 C20 119.6(4) . . ?
N1 C20 C24 123.8(4) . . ?
N1 C20 C19 106.6(4) . . ?
C24 C20 C19 129.6(4) . . ?
N1 C21 C22 127.1(4) . . ?
N1 C21 H21 116.4 . . ?
C22 C21 H21 116.4 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 112.4(5) . . ?
C22 C23 H23 123.8 . . ?
C24 C23 H23 123.8 . . ?
C23 C24 C20 123.7(4) . . ?
C23 C24 H24 118.2 . . ?
C20 C24 H24 118.2 . . ?
C19 C25 C26 113.4(5) . . ?
C19 C25 H25 123.3 . . ?
C26 C25 H25 123.3 . . ?
C25 C26 C27 127.2(4) . . ?
C25 C26 H26 116.4 . . ?
C27 C26 H26 116.4 . . ?
C28 C27 C26 116.6(4) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C27 C28 N2 115.0(4) . . ?
C27 C28 C29 124.4(4) . . ?
N2 C28 C29 120.6(4) . . ?
N3 C29 C30 118.6(4) . . ?
N3 C29 C28 110.0(4) . . ?
C30 C29 C28 131.4(4) . . ?
C31 C30 C29 126.0(4) . . ?
C31 C30 H30 117.0 . . ?
C29 C30 H30 117.0 . . ?
C32 C31 C30 115.1(5) . . ?
C32 C31 H31 122.5 . . ?
C30 C31 H31 122.5 . . ?
C31 C32 C33 116.5(5) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 H32 121.7 . . ?
N3 C33 C32 129.4(4) . . ?
N3 C33 H33 115.3 . . ?
C32 C33 H33 115.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4W N4 0.83(5) 2.69(5) 3.501(7) 164(5) . yes
O4 H4W O6 0.83(5) 1.97(5) 2.795(6) 170(5) . yes
O4 H4V O7 0.83(6) 2.07(6) 2.873(6) 162(5) 3_766 yes
C24 H24 O7 0.93 2.55 3.416(7) 155.4 3_665 yes
C30 H30 O6 0.93 2.20 3.120(6) 169.4 3_666 yes
C30 H30 O7 0.93 2.65 3.195(7) 118.3 3_666 yes

_refine_diff_density_max         1.419
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2369951'
loop_
_audit_author_name
_audit_author_address
'Zdenek Travnicek'
;Palacky University in Olomouc, CATRIN, RCPTM
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H36 N2 O6 Zn'
_chemical_formula_weight         742.11

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.625(10)
_cell_length_b                   14.831(16)
_cell_length_c                   22.80(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.00(5)
_cell_angle_gamma                90
_cell_volume                     3588(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3563
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      20.71

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.737
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41743
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.2341
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.075
_diffrn_reflns_theta_max         23.843
_diffrn_reflns_theta_full        23.843
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5508
_reflns_number_gt                3101
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0788P)²+6.9100P] 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         5508
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Zn Zn 0.37059(7) 0.65359(5) 0.30523(4) 0.0437(3) Uani 1 1 d . . . . .
O1 O 0.3335(4) 0.5512(3) 0.2365(2) 0.0434(12) Uani 1 1 d . . . . .
O2 O 0.5240(4) 0.6637(3) 0.2575(2) 0.0600(14) Uani 1 1 d . . . . .
O5 O 0.7068(5) 0.5534(4) 0.0888(3) 0.0782(18) Uani 1 1 d . . . . .
N2 N 0.2633(5) 0.7491(3) 0.2526(3) 0.0443(14) Uani 1 1 d . . . . .
O4 O 0.4568(4) 0.5749(3) 0.3676(2) 0.0525(13) Uani 1 1 d . . . . .
O3 O 0.4473(4) 0.7537(3) 0.3685(2) 0.0485(13) Uani 1 1 d . . . . .
O6 O 0.7537(5) 0.5881(4) 0.5269(3) 0.0771(17) Uani 1 1 d . . . . .
N1 N 0.1911(5) 0.6492(4) 0.3434(3) 0.0495(15) Uani 1 1 d . . . . .
C1 C 0.4165(6) 0.5512(4) 0.2010(3) 0.0350(16) Uani 1 1 d . . . . .
C2 C 0.5283(6) 0.6117(4) 0.2130(3) 0.0406(17) Uani 1 1 d . . . . .
C3 C 0.6276(6) 0.6083(4) 0.1760(3) 0.0445(18) Uani 1 1 d . . . . .
C4 C 0.6204(7) 0.5526(5) 0.1245(3) 0.0508(19) Uani 1 1 d . . . . .
C5 C 0.5080(6) 0.4937(4) 0.1111(3) 0.0393(17) Uani 1 1 d . . . . .
C6 C 0.4098(5) 0.4926(4) 0.1491(3) 0.0342(16) Uani 1 1 d . . . . .
C7 C 0.3071(6) 0.4366(4) 0.1366(3) 0.0428(17) Uani 1 1 d . . . . .
H7A H 0.241379 0.435123 0.161943 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3016(7) 0.3840(5) 0.0878(4) 0.055(2) Uani 1 1 d . . . . .
H8A H 0.232276 0.346944 0.079646 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3991(8) 0.3858(5) 0.0506(4) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.395042 0.350321 0.016940 0.074 Uiso 1 1 calc R U . . .
C10 C 0.5023(7) 0.4392(5) 0.0626(3) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.568817 0.438515 0.037666 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7487(6) 0.6565(5) 0.1924(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.787842 0.676734 0.157271 0.074 Uiso 1 1 calc R U . . .
H11B H 0.731854 0.708976 0.216210 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8356(7) 0.5933(6) 0.2263(4) 0.072(3) Uani 1 1 d . . . . .
H12A H 0.810630 0.575549 0.263077 0.086 Uiso 1 1 calc R U . . .
C13 C 0.9438(8) 0.5601(6) 0.2099(4) 0.075(3) Uani 1 1 d . . . . .
C14 C 1.0095(9) 0.4897(7) 0.2469(5) 0.118(4) Uani 1 1 d . . . . .
H14A H 1.086131 0.472410 0.229379 0.178 Uiso 1 1 calc R U . . .
H14B H 1.028944 0.513490 0.285473 0.178 Uiso 1 1 calc R U . . .
H14C H 0.955819 0.438016 0.249640 0.178 Uiso 1 1 calc R U . . .
C15 C 1.0067(8) 0.5865(7) 0.1556(5) 0.100(3) Uani 1 1 d . . . . .
H15A H 1.092474 0.603259 0.165518 0.151 Uiso 1 1 calc R U . . .
H15B H 0.962922 0.636651 0.137432 0.151 Uiso 1 1 calc R U . . .
H15C H 1.005347 0.536503 0.128778 0.151 Uiso 1 1 calc R U . . .
C16 C 0.1453(6) 0.7605(4) 0.2692(3) 0.0428(17) Uani 1 1 d . . . . .
C17 C 0.0594(8) 0.8209(5) 0.2401(4) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.1044(10) 0.8676(5) 0.1924(4) 0.076(3) Uani 1 1 d . . . . .
H18A H 0.051935 0.908533 0.172199 0.091 Uiso 1 1 calc R U . . .
C19 C 0.2229(12) 0.8546(6) 0.1751(4) 0.086(3) Uani 1 1 d . . . . .
H19A H 0.251906 0.885021 0.142810 0.103 Uiso 1 1 calc R U . . .
C20 C 0.3001(8) 0.7944(5) 0.2070(4) 0.063(2) Uani 1 1 d . . . . .
H20A H 0.381892 0.785747 0.195399 0.075 Uiso 1 1 calc R U . . .
C21 C -0.0637(8) 0.8305(6) 0.2637(5) 0.088(3) Uani 1 1 d . . . . .
H21A H -0.120231 0.870631 0.245336 0.106 Uiso 1 1 calc R U . . .
C22 C -0.1001(8) 0.7860(8) 0.3096(6) 0.0942(18) Uani 1 1 d . . . . .
C23 C -0.2280(7) 0.8088(6) 0.3276(4) 0.0942(18) Uani 1 1 d . . . . .
H23A H -0.279226 0.755399 0.326579 0.141 Uiso 1 1 calc R U . . .
H23B H -0.265069 0.852852 0.301125 0.141 Uiso 1 1 calc R U . . .
H23C H -0.222759 0.832783 0.366729 0.141 Uiso 1 1 calc R U . . .
C24 C -0.0137(8) 0.7228(6) 0.3381(4) 0.074(3) Uani 1 1 d . . . . .
C25 C 0.1059(8) 0.7090(7) 0.3181(5) 0.0942(18) Uani 1 1 d . . . . .
C26 C 0.1586(9) 0.5999(6) 0.3898(4) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.215455 0.558986 0.407159 0.088 Uiso 1 1 calc R U . . .
C27 C 0.0384(10) 0.6104(7) 0.4119(4) 0.100(4) Uani 1 1 d . . . . .
H27A H 0.015564 0.577090 0.444242 0.120 Uiso 1 1 calc R U . . .
C28 C -0.0449(8) 0.6703(8) 0.3855(5) 0.0942(18) Uani 1 1 d . . . . .
H28A H -0.124949 0.675904 0.399755 0.113 Uiso 1 1 calc R U . . .
C29 C 0.5278(6) 0.6153(4) 0.4063(3) 0.0397(17) Uani 1 1 d . . . . .
C30 C 0.5178(6) 0.7176(4) 0.4065(3) 0.0392(17) Uani 1 1 d . . . . .
C31 C 0.5890(6) 0.7707(4) 0.4508(3) 0.0411(17) Uani 1 1 d . . . . .
C32 C 0.6686(6) 0.7266(4) 0.4918(3) 0.0461(18) Uani 1 1 d . . . . .
C33 C 0.6810(7) 0.6252(5) 0.4904(3) 0.0493(19) Uani 1 1 d . . . . .
C34 C 0.6082(6) 0.5742(4) 0.4472(3) 0.0401(17) Uani 1 1 d . . . . .
C35 C 0.6206(6) 0.4733(4) 0.4477(4) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.617549 0.452210 0.487899 0.067 Uiso 1 1 calc R U . . .
H35B H 0.548967 0.447561 0.425482 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7385(7) 0.4396(5) 0.4229(4) 0.076(3) Uani 1 1 d . . . . .
H36A H 0.781961 0.479448 0.399826 0.091 Uiso 1 1 calc R U . . .
C37 C 0.7866(8) 0.3587(6) 0.4305(4) 0.077(3) Uani 1 1 d . . . . .
C38 C 0.9099(9) 0.3326(7) 0.4081(6) 0.154(6) Uani 1 1 d . . . . .
H38A H 0.910455 0.268974 0.400515 0.230 Uiso 1 1 calc R U . . .
H38B H 0.975911 0.347197 0.436908 0.230 Uiso 1 1 calc R U . . .
H38C H 0.923105 0.364817 0.372434 0.230 Uiso 1 1 calc R U . . .
C39 C 0.7149(11) 0.2877(6) 0.4626(5) 0.133(5) Uani 1 1 d . . . . .
H39A H 0.720271 0.231161 0.442395 0.200 Uiso 1 1 calc R U . . .
H39B H 0.628163 0.305391 0.463785 0.200 Uiso 1 1 calc R U . . .
H39C H 0.750750 0.281556 0.501891 0.200 Uiso 1 1 calc R U . . .
C40 C 0.7389(7) 0.7769(6) 0.5336(3) 0.062(2) Uani 1 1 d . . . . .
H40A H 0.794251 0.748635 0.560608 0.075 Uiso 1 1 calc R U . . .
C41 C 0.7247(9) 0.8695(6) 0.5340(4) 0.072(3) Uani 1 1 d . . . . .
H41A H 0.769873 0.902973 0.562448 0.087 Uiso 1 1 calc R U . . .
C42 C 0.6466(8) 0.9133(5) 0.4942(4) 0.069(2) Uani 1 1 d . . . . .
H42A H 0.639697 0.975764 0.495186 0.083 Uiso 1 1 calc R U . . .
C43 C 0.5781(7) 0.8642(4) 0.4525(4) 0.059(2) Uani 1 1 d . . . . .
H43A H 0.524134 0.893595 0.425388 0.070 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
Zn O2 2.013(5) . ?
Zn O4 2.022(5) . ?
Zn N1 2.138(6) . ?
Zn N2 2.145(6) . ?
Zn O3 2.197(5) . ?
Zn O1 2.202(5) . ?
O1 C1 1.229(7) . ?
O2 C2 1.277(7) . ?
O5 C4 1.258(8) . ?
N2 C20 1.316(9) . ?
N2 C16 1.338(8) . ?
O4 C29 1.281(8) . ?
O3 C30 1.236(7) . ?
O6 C33 1.235(8) . ?
N1 C26 1.346(9) . ?
N1 C25 1.372(12) . ?
C1 C6 1.467(9) . ?
C1 C2 1.503(8) . ?
C2 C3 1.384(9) . ?
C3 C4 1.436(10) . ?
C3 C11 1.502(9) . ?
C4 C5 1.497(9) . ?
C5 C10 1.368(9) . ?
C5 C6 1.391(9) . ?
C6 C7 1.389(8) . ?
C7 C8 1.357(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.373(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.501(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.323(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.492(12) . ?
C13 C15 1.490(12) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.418(10) . ?
C16 C25 1.433(13) . ?
C17 C18 1.394(12) . ?
C17 C21 1.448(12) . ?
C18 C19 1.353(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.391(12) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.311(14) . ?
C21 H21A 0.9300 . ?
C22 C24 1.443(14) . ?
C22 C23 1.479(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C28 1.385(13) . ?
C24 C25 1.389(11) . ?
C26 C27 1.407(12) . ?
C26 H26A 0.9300 . ?
C27 C28 1.372(13) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C34 1.373(9) . ?
C29 C30 1.521(9) . ?
C30 C31 1.460(9) . ?
C31 C32 1.390(9) . ?
C31 C43 1.393(9) . ?
C32 C40 1.396(9) . ?
C32 C33 1.509(10) . ?
C33 C34 1.437(9) . ?
C34 C35 1.502(9) . ?
C35 C36 1.488(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.311(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.482(12) . ?
C37 C39 1.511(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.381(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.362(11) . ?
C41 H41A 0.9300 . ?
C42 C43 1.374(10) . ?
C42 H42A 0.9300 . ?
C43 H43A 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
O2 Zn O4 94.2(2) . . ?
O2 Zn N1 170.8(2) . . ?
O4 Zn N1 94.4(2) . . ?
O2 Zn N2 94.0(2) . . ?
O4 Zn N2 169.3(2) . . ?
N1 Zn N2 77.8(2) . . ?
O2 Zn O3 91.26(19) . . ?
O4 Zn O3 77.84(19) . . ?
N1 Zn O3 93.5(2) . . ?
N2 Zn O3 95.1(2) . . ?
O2 Zn O1 77.67(18) . . ?
O4 Zn O1 99.19(19) . . ?
N1 Zn O1 97.95(19) . . ?
N2 Zn O1 89.3(2) . . ?
O3 Zn O1 168.37(17) . . ?
C1 O1 Zn 111.2(4) . . ?
C2 O2 Zn 116.7(4) . . ?
C20 N2 C16 118.7(7) . . ?
C20 N2 Zn 127.5(5) . . ?
C16 N2 Zn 113.9(5) . . ?
C29 O4 Zn 116.3(4) . . ?
C30 O3 Zn 111.0(4) . . ?
C26 N1 C25 119.4(8) . . ?
C26 N1 Zn 127.4(6) . . ?
C25 N1 Zn 113.1(6) . . ?
O1 C1 C6 121.7(5) . . ?
O1 C1 C2 117.9(6) . . ?
C6 C1 C2 120.4(6) . . ?
O2 C2 C3 124.4(6) . . ?
O2 C2 C1 116.4(6) . . ?
C3 C2 C1 119.2(6) . . ?
C2 C3 C4 120.6(6) . . ?
C2 C3 C11 120.1(6) . . ?
C4 C3 C11 119.1(6) . . ?
O5 C4 C3 120.9(6) . . ?
O5 C4 C5 118.3(7) . . ?
C3 C4 C5 120.7(6) . . ?
C10 C5 C6 119.6(6) . . ?
C10 C5 C4 120.7(7) . . ?
C6 C5 C4 119.7(6) . . ?
C7 C6 C5 119.1(6) . . ?
C7 C6 C1 121.6(6) . . ?
C5 C6 C1 119.3(5) . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 119.6(7) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C5 120.3(7) . . ?
C9 C10 H10A 119.9 . . ?
C5 C10 H10A 119.9 . . ?
C12 C11 C3 109.1(6) . . ?
C12 C11 H11A 109.9 . . ?
C3 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C3 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 127.4(9) . . ?
C13 C12 H12A 116.3 . . ?
C11 C12 H12A 116.3 . . ?
C12 C13 C14 119.2(10) . . ?
C12 C13 C15 124.9(9) . . ?
C14 C13 C15 115.9(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 122.5(7) . . ?
N2 C16 C25 117.9(7) . . ?
C17 C16 C25 119.6(8) . . ?
C18 C17 C16 116.1(8) . . ?
C18 C17 C21 126.5(9) . . ?
C16 C17 C21 117.4(9) . . ?
C19 C18 C17 121.2(8) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 H19A 120.9 . . ?
C20 C19 H19A 120.9 . . ?
N2 C20 C19 123.3(9) . . ?
N2 C20 H20A 118.3 . . ?
C19 C20 H20A 118.3 . . ?
C22 C21 C17 123.9(9) . . ?
C22 C21 H21A 118.1 . . ?
C17 C21 H21A 118.1 . . ?
C21 C22 C24 118.6(9) . . ?
C21 C22 C23 114.9(12) . . ?
C24 C22 C23 126.5(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C24 C25 115.7(10) . . ?
C28 C24 C22 123.0(9) . . ?
C25 C24 C22 121.3(10) . . ?
N1 C25 C24 123.5(11) . . ?
N1 C25 C16 117.3(7) . . ?
C24 C25 C16 119.1(10) . . ?
N1 C26 C27 119.8(9) . . ?
N1 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C24 122.1(9) . . ?
C27 C28 H28A 118.9 . . ?
C24 C28 H28A 118.9 . . ?
O4 C29 C34 125.6(6) . . ?
O4 C29 C30 115.5(6) . . ?
C34 C29 C30 118.9(6) . . ?
O3 C30 C31 121.6(6) . . ?
O3 C30 C29 118.0(6) . . ?
C31 C30 C29 120.3(6) . . ?
C32 C31 C43 119.9(7) . . ?
C32 C31 C30 119.1(6) . . ?
C43 C31 C30 121.0(7) . . ?
C31 C32 C40 119.5(6) . . ?
C31 C32 C33 120.4(6) . . ?
C40 C32 C33 120.1(7) . . ?
O6 C33 C34 121.5(7) . . ?
O6 C33 C32 118.9(7) . . ?
C34 C33 C32 119.6(6) . . ?
C29 C34 C33 121.6(6) . . ?
C29 C34 C35 120.0(6) . . ?
C33 C34 C35 118.4(6) . . ?
C36 C35 C34 114.0(6) . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 125.9(8) . . ?
C37 C36 H36A 117.0 . . ?
C35 C36 H36A 117.0 . . ?
C36 C37 C38 122.6(10) . . ?
C36 C37 C39 119.9(8) . . ?
C38 C37 C39 117.5(8) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C32 118.8(8) . . ?
C41 C40 H40A 120.6 . . ?
C32 C40 H40A 120.6 . . ?
C42 C41 C40 122.1(8) . . ?
C42 C41 H41A 118.9 . . ?
C40 C41 H41A 118.9 . . ?
C41 C42 C43 119.3(8) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
C42 C43 C31 120.4(8) . . ?
C42 C43 H43A 119.8 . . ?
C31 C43 H43A 119.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26A O6 0.93 2.66 3.473(11) 146.5 3_666 yes

_refine_diff_density_max         1.028
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_s_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2369950'
loop_
_audit_author_name
_audit_author_address
'Zdenek Travnicek'
;Palacky University in Olomouc, CATRIN, RCPTM
Czech Republic
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H42 N2 O6 Zn'
_chemical_formula_weight         880.26

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                   12.533(6)
_cell_length_b                   13.657(6)
_cell_length_c                   14.655(7)
_cell_angle_alpha                104.069(15)
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                100.62(3)
_cell_volume                     2239.1(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7447
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      22.88

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_process_details   
;
Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40038
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         23.545
_diffrn_reflns_theta_full        23.545
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6642
_reflns_number_gt                4642
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0446P)²+2.5183P] 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         6642
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Zn Zn 0.68570(4) 0.24814(3) 0.33807(3) 0.04143(16) Uani 1 1 d . . . . .
O1 O 0.7974(2) 0.2058(2) 0.4418(2) 0.0492(7) Uani 1 1 d . . . . .
C1 C 0.7606(4) 0.1827(3) 0.5099(3) 0.0480(11) Uani 1 1 d . . . . .
N1 N 0.7553(3) 0.4100(2) 0.4326(2) 0.0397(8) Uani 1 1 d . . . . .
O2 O 0.5789(3) 0.2016(2) 0.4233(2) 0.0565(8) Uani 1 1 d . . . . .
C2 C 0.6357(4) 0.1777(3) 0.4947(3) 0.0509(12) Uani 1 1 d . . . . .
N2 N 0.5547(3) 0.3204(2) 0.2797(2) 0.0397(8) Uani 1 1 d . . . . .
C3 C 0.5833(6) 0.1431(4) 0.5635(4) 0.0794(13) Uani 1 1 d . . . . .
O3 O 0.8070(2) 0.27910(18) 0.25724(18) 0.0412(7) Uani 1 1 d . . . . .
C4 C 0.6540(6) 0.1260(3) 0.6475(4) 0.0708(16) Uani 1 1 d . . . . .
O4 O 0.6285(2) 0.11802(18) 0.2194(2) 0.0452(7) Uani 1 1 d . . . . .
O5 O 0.8444(4) 0.1396(3) 0.7493(3) 0.0997(13) Uani 1 1 d . . . . .
C5 C 0.7817(6) 0.1441(3) 0.6685(4) 0.0701(15) Uani 1 1 d . . . . .
C6 C 0.8279(4) 0.1646(3) 0.5925(3) 0.0571(12) Uani 1 1 d . . . . .
O6 O 0.7330(3) -0.0708(2) -0.0386(3) 0.0893(12) Uani 1 1 d . . . . .
C7 C 0.9543(5) 0.1702(4) 0.6100(4) 0.0702(14) Uani 1 1 d . . . . .
H7A H 0.980808 0.134895 0.658688 0.084 Uiso 1 1 calc R U . . .
H7B H 0.961164 0.132665 0.547592 0.084 Uiso 1 1 calc R U . . .
C8 C 1.0322(5) 0.2804(4) 0.6472(4) 0.0673(14) Uani 1 1 d . . . . .
H8A H 1.027047 0.314405 0.598904 0.081 Uiso 1 1 calc R U . . .
C9 C 1.1063(5) 0.3359(4) 0.7375(4) 0.0731(15) Uani 1 1 d . . . . .
C10 C 1.1254(6) 0.2926(5) 0.8251(4) 0.113(2) Uani 1 1 d . . . . .
H10A H 1.136115 0.347097 0.885102 0.170 Uiso 1 1 calc R U . . .
H10B H 1.193097 0.267280 0.834079 0.170 Uiso 1 1 calc R U . . .
H10C H 1.059116 0.235932 0.811675 0.170 Uiso 1 1 calc R U . . .
C11 C 1.1750(6) 0.4470(5) 0.7610(6) 0.1405(17) Uani 1 1 d . . . . .
H11A H 1.159658 0.492174 0.814232 0.211 Uiso 1 1 calc R U . . .
H11B H 1.152930 0.468694 0.702239 0.211 Uiso 1 1 calc R U . . .
H11C H 1.256152 0.451286 0.781591 0.211 Uiso 1 1 calc R U . . .
C12 C 0.6043(6) 0.0892(4) 0.7104(4) 0.0933(19) Uani 1 1 d . . . . .
H12A H 0.650000 0.078535 0.767653 0.112 Uiso 1 1 calc R U . . .
C13 C 0.4855(6) 0.0689(4) 0.6863(5) 0.0794(13) Uani 1 1 d . . . . .
H13A H 0.452366 0.040996 0.726763 0.095 Uiso 1 1 calc R U . . .
C14 C 0.4134(6) 0.0878(4) 0.6049(5) 0.0895(19) Uani 1 1 d . . . . .
H14A H 0.334360 0.076501 0.592608 0.107 Uiso 1 1 calc R U . . .
C15 C 0.4638(5) 0.1244(3) 0.5423(4) 0.0740(16) Uani 1 1 d . . . . .
H15A H 0.417832 0.136561 0.486059 0.089 Uiso 1 1 calc R U . . .
C16 C 0.4559(4) 0.2754(3) 0.2024(3) 0.0475(11) Uani 1 1 d . . . . .
H16A H 0.441588 0.205386 0.165943 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3726(4) 0.3269(3) 0.1729(3) 0.0476(11) Uani 1 1 d . . . . .
H17A H 0.305222 0.291293 0.117688 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3891(3) 0.4300(3) 0.2247(3) 0.0418(10) Uani 1 1 d . . . . .
C19 C 0.3002(3) 0.4858(3) 0.1959(3) 0.0440(10) Uani 1 1 d . . . . .
C20 C 0.2492(4) 0.5291(3) 0.2624(3) 0.0591(12) Uani 1 1 d . . . . .
H20A H 0.271609 0.523668 0.326915 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1659(4) 0.5801(4) 0.2343(5) 0.0764(16) Uani 1 1 d . . . . .
H21A H 0.131861 0.607527 0.279548 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1330(5) 0.5907(4) 0.1407(5) 0.0808(17) Uani 1 1 d . . . . .
H22A H 0.078548 0.626948 0.122734 0.097 Uiso 1 1 calc R U . . .
C23 C 0.1810(4) 0.5473(4) 0.0738(4) 0.0759(15) Uani 1 1 d . . . . .
H23A H 0.157560 0.552856 0.009452 0.091 Uiso 1 1 calc R U . . .
C24 C 0.2639(4) 0.4952(3) 0.1003(3) 0.0554(12) Uani 1 1 d . . . . .
H24A H 0.295666 0.466209 0.053762 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5282(4) 0.5908(3) 0.3647(3) 0.0535(12) Uani 1 1 d . . . . .
H25A H 0.477846 0.631377 0.348998 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6309(4) 0.6357(3) 0.4412(3) 0.0525(12) Uani 1 1 d . . . . .
H26A H 0.649501 0.706856 0.476013 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7118(3) 0.5785(3) 0.4707(3) 0.0392(9) Uani 1 1 d . . . . .
C28 C 0.6836(3) 0.4717(3) 0.4139(3) 0.0352(9) Uani 1 1 d . . . . .
C29 C 0.8575(4) 0.4537(3) 0.5055(3) 0.0451(10) Uani 1 1 d . . . . .
H29A H 0.907558 0.412150 0.518379 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8937(4) 0.5590(3) 0.5639(3) 0.0440(10) Uani 1 1 d . . . . .
H30A H 0.967219 0.586435 0.612984 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8212(3) 0.6225(3) 0.5492(3) 0.0399(10) Uani 1 1 d . . . . .
C32 C 0.8587(3) 0.7336(3) 0.6143(3) 0.0420(10) Uani 1 1 d . . . . .
C33 C 0.9630(4) 0.7990(3) 0.6251(3) 0.0479(11) Uani 1 1 d . . . . .
H33A H 1.008510 0.773901 0.589911 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9998(4) 0.9020(3) 0.6882(3) 0.0603(13) Uani 1 1 d . . . . .
H34A H 1.069256 0.946256 0.694450 0.072 Uiso 1 1 calc R U . . .
C35 C 0.9336(5) 0.9382(4) 0.7413(3) 0.0691(14) Uani 1 1 d . . . . .
H35A H 0.958616 1.007101 0.783759 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8314(5) 0.8743(4) 0.7327(4) 0.0727(15) Uani 1 1 d . . . . .
H36A H 0.787595 0.899467 0.769608 0.087 Uiso 1 1 calc R U . . .
C37 C 0.7929(4) 0.7717(3) 0.6686(3) 0.0602(13) Uani 1 1 d . . . . .
H37A H 0.722725 0.728323 0.662128 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5741(3) 0.4232(3) 0.3314(3) 0.0366(9) Uani 1 1 d . . . . .
C39 C 0.6919(3) 0.1067(3) 0.1641(3) 0.0350(9) Uani 1 1 d . . . . .
C40 C 0.5706(3) -0.0759(3) 0.0601(3) 0.0463(11) Uani 1 1 d . . . . .
H40A H 0.512176 -0.051150 0.083030 0.056 Uiso 1 1 calc R U . . .
H40B H 0.537483 -0.105314 -0.012483 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5966(4) -0.1611(3) 0.1024(4) 0.0731(15) Uani 1 1 d . . . . .
H41A H 0.670020 -0.147221 0.149685 0.088 Uiso 1 1 calc R U . . .
C42 C 0.5251(5) -0.2541(4) 0.0790(5) 0.0856(18) Uani 1 1 d . . . . .
C43 C 0.5528(6) -0.3318(5) 0.1335(6) 0.1405(17) Uani 1 1 d . . . . .
H43A H 0.494007 -0.349897 0.161028 0.211 Uiso 1 1 calc R U . . .
H43B H 0.626714 -0.301177 0.186755 0.211 Uiso 1 1 calc R U . . .
H43C H 0.555385 -0.393931 0.087295 0.211 Uiso 1 1 calc R U . . .
C44 C 0.4063(6) -0.2860(5) 0.0054(6) 0.1405(17) Uani 1 1 d . . . . .
H44A H 0.379014 -0.361187 -0.020098 0.211 Uiso 1 1 calc R U . . .
H44B H 0.406130 -0.258583 -0.049105 0.211 Uiso 1 1 calc R U . . .
H44C H 0.356223 -0.258867 0.037349 0.211 Uiso 1 1 calc R U . . .
C45 C 0.7473(4) 0.0101(3) 0.0289(3) 0.0514(11) Uani 1 1 d . . . . .
C46 C 0.8440(3) 0.1044(3) 0.0482(3) 0.0427(10) Uani 1 1 d . . . . .
C47 C 0.8636(3) 0.1976(3) 0.1236(3) 0.0361(9) Uani 1 1 d . . . . .
C48 C 0.7909(3) 0.2011(3) 0.1863(3) 0.0332(9) Uani 1 1 d . . . . .
C49 C 0.9515(3) 0.2847(3) 0.1389(3) 0.0471(11) Uani 1 1 d . . . . .
H49A H 0.964663 0.347012 0.188949 0.056 Uiso 1 1 calc R U . . .
C50 C 1.0192(4) 0.2785(4) 0.0796(3) 0.0642(13) Uani 1 1 d . . . . .
H50A H 1.077179 0.337344 0.089048 0.077 Uiso 1 1 calc R U . . .
C51 C 1.0018(4) 0.1869(4) 0.0073(3) 0.0741(16) Uani 1 1 d . . . . .
H51A H 1.049339 0.183025 -0.031015 0.089 Uiso 1 1 calc R U . . .
C52 C 0.9143(4) 0.0999(4) -0.0093(3) 0.0671(14) Uani 1 1 d . . . . .
H52A H 0.902358 0.037967 -0.059324 0.081 Uiso 1 1 calc R U . . .
C53 C 0.6729(3) 0.0166(3) 0.0873(3) 0.0382(9) Uani 1 1 d . . . . .
C54 C 0.4953(3) 0.4814(3) 0.3072(3) 0.0396(9) Uani 1 1 d . . . . .


_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
Zn O4 2.000(3) . ?
Zn O1 2.024(3) . ?
Zn N2 2.143(3) . ?
Zn N1 2.160(3) . ?
Zn O2 2.190(3) . ?
Zn O3 2.223(3) . ?
O1 C1 1.295(5) . ?
C1 C6 1.366(6) . ?
C1 C2 1.502(6) . ?
N1 C29 1.324(5) . ?
N1 C28 1.358(5) . ?
O2 C2 1.236(5) . ?
C2 C3 1.474(6) . ?
N2 C16 1.327(5) . ?
N2 C38 1.362(4) . ?
C3 C4 1.392(8) . ?
C3 C15 1.398(8) . ?
O3 C48 1.232(4) . ?
C4 C12 1.391(7) . ?
C4 C5 1.500(8) . ?
O4 C39 1.293(4) . ?
O5 C5 1.239(6) . ?
C5 C6 1.457(7) . ?
C6 C7 1.514(7) . ?
O6 C45 1.235(4) . ?
C7 C8 1.505(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.315(7) . ?
C8 H8A 0.9300 . ?
C9 C11 1.502(8) . ?
C9 C10 1.516(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.382(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.384(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.391(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.373(5) . ?
C17 H17A 0.9300 . ?
C18 C54 1.427(5) . ?
C18 C19 1.483(5) . ?
C19 C24 1.387(6) . ?
C19 C20 1.389(6) . ?
C20 C21 1.379(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.364(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22A 0.9300 . ?
C23 C24 1.381(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.352(5) . ?
C25 C54 1.440(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.423(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.412(5) . ?
C27 C31 1.418(5) . ?
C28 C38 1.447(5) . ?
C29 C30 1.393(5) . ?
C29 H29A 0.9300 . ?
C30 C31 1.375(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.485(5) . ?
C32 C33 1.383(6) . ?
C32 C37 1.386(6) . ?
C33 C34 1.388(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.362(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.388(6) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C38 C54 1.398(5) . ?
C39 C53 1.377(5) . ?
C39 C48 1.509(5) . ?
C40 C41 1.489(6) . ?
C40 C53 1.504(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.313(6) . ?
C41 H41A 0.9300 . ?
C42 C44 1.474(8) . ?
C42 C43 1.507(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C53 1.438(5) . ?
C45 C46 1.502(5) . ?
C46 C52 1.383(5) . ?
C46 C47 1.394(5) . ?
C47 C49 1.386(5) . ?
C47 C48 1.469(5) . ?
C49 C50 1.379(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.363(6) . ?
C50 H50A 0.9300 . ?
C51 C52 1.377(6) . ?
C51 H51A 0.9300 . ?
C52 H52A 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
O4 Zn O1 101.44(12) . . ?
O4 Zn N2 96.08(12) . . ?
O1 Zn N2 157.67(11) . . ?
O4 Zn N1 162.66(11) . . ?
O1 Zn N1 89.97(12) . . ?
N2 Zn N1 76.55(12) . . ?
O4 Zn O2 99.86(11) . . ?
O1 Zn O2 78.21(12) . . ?
N2 Zn O2 85.28(12) . . ?
N1 Zn O2 95.21(12) . . ?
O4 Zn O3 77.53(10) . . ?
O1 Zn O3 94.80(11) . . ?
N2 Zn O3 102.47(11) . . ?
N1 Zn O3 88.63(11) . . ?
O2 Zn O3 171.99(11) . . ?
C1 O1 Zn 115.8(3) . . ?
O1 C1 C6 124.2(4) . . ?
O1 C1 C2 115.8(4) . . ?
C6 C1 C2 119.9(4) . . ?
C29 N1 C28 117.9(3) . . ?
C29 N1 Zn 127.4(3) . . ?
C28 N1 Zn 114.7(2) . . ?
C2 O2 Zn 111.0(3) . . ?
O2 C2 C3 121.6(5) . . ?
O2 C2 C1 118.7(4) . . ?
C3 C2 C1 119.7(5) . . ?
C16 N2 C38 117.1(3) . . ?
C16 N2 Zn 127.5(3) . . ?
C38 N2 Zn 115.3(2) . . ?
C4 C3 C15 120.9(5) . . ?
C4 C3 C2 118.9(5) . . ?
C15 C3 C2 120.1(6) . . ?
C48 O3 Zn 110.9(2) . . ?
C12 C4 C3 119.1(6) . . ?
C12 C4 C5 120.3(6) . . ?
C3 C4 C5 120.6(5) . . ?
C39 O4 Zn 117.0(2) . . ?
O5 C5 C6 122.1(6) . . ?
O5 C5 C4 119.1(5) . . ?
C6 C5 C4 118.8(5) . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 C7 120.9(4) . . ?
C5 C6 C7 117.9(5) . . ?
C8 C7 C6 113.8(4) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 129.9(5) . . ?
C9 C8 H8A 115.1 . . ?
C7 C8 H8A 115.1 . . ?
C8 C9 C11 122.1(5) . . ?
C8 C9 C10 122.0(5) . . ?
C11 C9 C10 115.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C4 118.7(6) . . ?
C13 C12 H12A 120.6 . . ?
C4 C12 H12A 120.6 . . ?
C12 C13 C14 123.4(5) . . ?
C12 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C13 C14 C15 117.4(6) . . ?
C13 C14 H14A 121.3 . . ?
C15 C14 H14A 121.3 . . ?
C14 C15 C3 120.3(6) . . ?
C14 C15 H15A 119.8 . . ?
C3 C15 H15A 119.8 . . ?
N2 C16 C17 123.8(4) . . ?
N2 C16 H16A 118.1 . . ?
C17 C16 H16A 118.1 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C54 117.4(4) . . ?
C17 C18 C19 121.3(4) . . ?
C54 C18 C19 121.3(3) . . ?
C24 C19 C20 117.7(4) . . ?
C24 C19 C18 120.7(4) . . ?
C20 C19 C18 121.6(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
C21 C22 C23 119.2(5) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
C26 C25 C54 121.2(4) . . ?
C26 C25 H25A 119.4 . . ?
C54 C25 H25A 119.4 . . ?
C25 C26 C27 122.7(4) . . ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C28 C27 C31 117.8(3) . . ?
C28 C27 C26 117.4(3) . . ?
C31 C27 C26 124.7(3) . . ?
N1 C28 C27 122.9(3) . . ?
N1 C28 C38 116.9(3) . . ?
C27 C28 C38 120.2(3) . . ?
N1 C29 C30 123.1(4) . . ?
N1 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C27 117.9(3) . . ?
C30 C31 C32 120.0(3) . . ?
C27 C31 C32 122.1(3) . . ?
C33 C32 C37 119.2(4) . . ?
C33 C32 C31 120.0(4) . . ?
C37 C32 C31 120.7(4) . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C32 C37 C36 120.2(4) . . ?
C32 C37 H37A 119.9 . . ?
C36 C37 H37A 119.9 . . ?
N2 C38 C54 123.2(3) . . ?
N2 C38 C28 116.3(3) . . ?
C54 C38 C28 120.5(3) . . ?
O4 C39 C53 124.3(3) . . ?
O4 C39 C48 115.9(3) . . ?
C53 C39 C48 119.8(3) . . ?
C41 C40 C53 115.2(4) . . ?
C41 C40 H40A 108.5 . . ?
C53 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C53 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 125.8(5) . . ?
C42 C41 H41A 117.1 . . ?
C40 C41 H41A 117.1 . . ?
C41 C42 C44 122.5(5) . . ?
C41 C42 C43 122.7(6) . . ?
C44 C42 C43 114.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C53 121.8(4) . . ?
O6 C45 C46 118.4(4) . . ?
C53 C45 C46 119.7(3) . . ?
C52 C46 C47 119.2(4) . . ?
C52 C46 C45 120.3(3) . . ?
C47 C46 C45 120.5(3) . . ?
C49 C47 C46 119.8(3) . . ?
C49 C47 C48 121.2(3) . . ?
C46 C47 C48 119.0(3) . . ?
O3 C48 C47 122.4(3) . . ?
O3 C48 C39 117.8(3) . . ?
C47 C48 C39 119.7(3) . . ?
C50 C49 C47 119.8(4) . . ?
C50 C49 H49A 120.1 . . ?
C47 C49 H49A 120.1 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C50 C51 C52 120.4(4) . . ?
C50 C51 H51A 119.8 . . ?
C52 C51 H51A 119.8 . . ?
C51 C52 C46 120.3(4) . . ?
C51 C52 H52A 119.9 . . ?
C46 C52 H52A 119.9 . . ?
C39 C53 C45 121.0(3) . . ?
C39 C53 C40 120.5(3) . . ?
C45 C53 C40 118.4(3) . . ?
C38 C54 C18 118.2(3) . . ?
C38 C54 C25 117.9(3) . . ?
C18 C54 C25 123.8(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16A O6 0.93 2.48 3.190(5) 133.7 2_655 yes

_refine_diff_density_max         0.615
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.056

