# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2104369'
loop_
_audit_author_name
_audit_author_address
zqf
;Liaocheng university
China
;

_audit_update_record             
;
2021-08-19 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_publcif_datablock.id            {f3b9d8d7-7419-4620-b436-427446ea424f}

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H45 N5 O10 Zn'
_chemical_formula_weight         857.21

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                   12.8109(13)
_cell_length_b                   19.0343(19)
_cell_length_c                   17.4196(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.017(2)
_cell_angle_gamma                90
_cell_volume                     4247.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      2.4385
_cell_measurement_theta_max      21.593

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19558
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7426
_reflns_number_gt                3904
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7426
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Zn1 Zn -0.52863(4) 0.54719(2) 0.71999(3) 0.03738(17) Uani 1 1 d . . . . .
O1 O -0.4287(2) 0.51357(16) 0.79925(19) 0.0583(9) Uani 1 1 d . . . . .
O2 O -0.3771(3) 0.45605(19) 0.6996(2) 0.0845(12) Uani 1 1 d . . . . .
O3 O 0.0807(3) 0.3103(2) 0.8270(2) 0.0965(14) Uani 1 1 d . . . . .
O4 O 0.4209(3) 0.23487(19) 1.1595(2) 0.0842(12) Uani 1 1 d . . . . .
O5 O 0.8052(2) -0.06675(17) 1.11794(19) 0.0653(10) Uani 1 1 d . . . . .
O6 O 0.8744(2) 0.02381(14) 1.17895(19) 0.0534(9) Uani 1 1 d . . . . .
O7 O 1.0080(3) 0.5958(2) 0.9196(3) 0.1019(15) Uani 1 1 d . . . . .
O8 O 0.4841(7) 0.2372(3) 0.7837(4) 0.297(4) Uani 1 1 d . . . . .
H8A H 0.481631 0.233860 0.735079 0.356 Uiso 1 1 d R U . . .
H8B H 0.487581 0.281760 0.786909 0.356 Uiso 1 1 d R U . . .
O9 O 0.4863(4) 0.3428(2) 0.6670(3) 0.1441(19) Uani 1 1 d . . . . .
H9A H 0.538196 0.368490 0.679469 0.173 Uiso 1 1 d R U . . .
H9B H 0.445496 0.374790 0.682609 0.173 Uiso 1 1 d R U . . .
O10 O 0.1157(3) 0.64497(17) 0.6044(2) 0.0989(13) Uani 1 1 d . . . . .
H10A H 0.166220 0.616329 0.600859 0.119 Uiso 1 1 d R U . . .
H10B H 0.102890 0.656949 0.650359 0.119 Uiso 1 1 d R U . . .
N1 N -0.0033(3) 0.36398(17) 0.9241(2) 0.0477(10) Uani 1 1 d . . . . .
H1A H -0.004003 0.375873 0.978284 0.057 Uiso 1 1 d R U . . .
N2 N 0.4578(3) 0.17076(18) 1.0527(2) 0.0518(11) Uani 1 1 d . . . . .
H2A H 0.437396 0.169232 1.001049 0.062 Uiso 1 1 d R U . . .
N3 N -0.4505(3) 0.61167(17) 0.6497(2) 0.0438(10) Uani 1 1 d . . . . .
N4 N -0.1130(3) 0.88972(17) 0.2908(2) 0.0408(9) Uani 1 1 d . . . . .
N5 N 0.9775(5) 0.5706(3) 0.7965(3) 0.1001(18) Uani 1 1 d . . . . .
C1 C -0.3655(4) 0.4738(3) 0.7680(3) 0.0537(14) Uani 1 1 d . . . . .
C2 C -0.2723(3) 0.4460(2) 0.8129(3) 0.0468(12) Uani 1 1 d . . . . .
C3 C -0.2112(4) 0.3963(2) 0.7775(3) 0.0577(14) Uani 1 1 d . . . . .
H3 H -0.230890 0.381360 0.728549 0.069 Uiso 1 1 calc R U . . .
C4 C -0.1230(3) 0.3677(2) 0.8106(3) 0.0521(13) Uani 1 1 d . . . . .
H4 H -0.084191 0.334182 0.784768 0.063 Uiso 1 1 calc R U . . .
C5 C -0.0932(3) 0.3900(2) 0.8834(3) 0.0444(12) Uani 1 1 d . . . . .
C6 C -0.1529(3) 0.4394(2) 0.9211(3) 0.0506(13) Uani 1 1 d . . . . .
H6 H -0.133138 0.453565 0.970341 0.061 Uiso 1 1 calc R U . . .
C7 C -0.2424(3) 0.4683(2) 0.8867(3) 0.0506(13) Uani 1 1 d . . . . .
C8 C -0.3008(4) 0.5230(3) 0.9327(3) 0.0832(18) Uani 1 1 d . . . . .
H8E H -0.261927 0.533656 0.978917 0.125 Uiso 1 1 calc R U . . .
H8D H -0.368239 0.505074 0.945707 0.125 Uiso 1 1 calc R U . . .
H8C H -0.309103 0.564999 0.902653 0.125 Uiso 1 1 calc R U . . .
C9 C 0.0756(4) 0.3270(3) 0.8941(3) 0.0553(14) Uani 1 1 d . . . . .
C10 C 0.1602(4) 0.3059(2) 0.9507(3) 0.0460(12) Uani 1 1 d . . . . .
C11 C 0.1384(4) 0.2644(2) 1.0108(3) 0.0632(15) Uani 1 1 d . . . . .
H11 H 0.069372 0.253187 1.020912 0.076 Uiso 1 1 calc R U . . .
C12 C 0.2189(4) 0.2377(2) 1.0589(3) 0.0627(15) Uani 1 1 d . . . . .
H12 H 0.202584 0.209046 1.100209 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3203(3) 0.2536(2) 1.0449(3) 0.0430(12) Uani 1 1 d . . . . .
C14 C 0.3460(3) 0.3000(2) 0.9846(3) 0.0406(11) Uani 1 1 d . . . . .
C15 C 0.4489(4) 0.3212(2) 0.9717(3) 0.0601(14) Uani 1 1 d . . . . .
H15 H 0.502443 0.304673 1.003585 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4716(4) 0.3657(3) 0.9134(4) 0.0827(19) Uani 1 1 d . . . . .
H16 H 0.540259 0.379561 0.906004 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3929(5) 0.3905(3) 0.8647(3) 0.0822(18) Uani 1 1 d . . . . .
H17 H 0.409117 0.420354 0.824334 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2925(4) 0.3712(2) 0.8761(3) 0.0644(15) Uani 1 1 d . . . . .
H18 H 0.240388 0.388487 0.843372 0.077 Uiso 1 1 calc R U . . .
C19 C 0.2649(3) 0.3255(2) 0.9366(3) 0.0401(11) Uani 1 1 d . . . . .
C20 C 0.4048(4) 0.2192(2) 1.0931(3) 0.0485(13) Uani 1 1 d . . . . .
C21 C 0.5440(3) 0.1287(2) 1.0756(3) 0.0451(12) Uani 1 1 d . . . . .
C22 C 0.5827(4) 0.0806(2) 1.0219(3) 0.0538(13) Uani 1 1 d . . . . .
H22 H 0.549657 0.077733 0.974086 0.065 Uiso 1 1 calc R U . . .
C23 C 0.6669(3) 0.0375(2) 1.0364(3) 0.0487(12) Uani 1 1 d . . . . .
C24 C 0.7155(3) 0.0431(2) 1.1094(3) 0.0432(11) Uani 1 1 d . . . . .
C25 C 0.6785(3) 0.0920(2) 1.1611(3) 0.0487(12) Uani 1 1 d . . . . .
H25 H 0.713645 0.096783 1.207940 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5928(3) 0.1339(2) 1.1472(3) 0.0442(12) Uani 1 1 d . . . . .
H26 H 0.568386 0.164562 1.184343 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8042(3) -0.0035(3) 1.1360(3) 0.0466(12) Uani 1 1 d . . . . .
C28 C 0.7058(4) -0.0106(2) 0.9738(3) 0.0692(16) Uani 1 1 d . . . . .
H28A H 0.659994 -0.007487 0.929777 0.104 Uiso 1 1 calc R U . . .
H28B H 0.707163 -0.058173 0.992268 0.104 Uiso 1 1 calc R U . . .
H28C H 0.774962 0.003240 0.959828 0.104 Uiso 1 1 calc R U . . .
C29 C -0.4564(4) 0.6058(3) 0.5756(4) 0.0677(16) Uani 1 1 d . . . . .
H29 H -0.503360 0.573550 0.554517 0.081 Uiso 1 1 calc R U . . .
C30 C -0.3958(4) 0.6456(3) 0.5257(3) 0.0788(17) Uani 1 1 d . . . . .
H30 H -0.403754 0.640198 0.472885 0.095 Uiso 1 1 calc R U . . .
C31 C -0.3242(4) 0.6929(3) 0.5551(3) 0.0568(14) Uani 1 1 d . . . . .
C32 C -0.3197(4) 0.6984(3) 0.6320(4) 0.0716(16) Uani 1 1 d . . . . .
H32 H -0.272776 0.729534 0.655068 0.086 Uiso 1 1 calc R U . . .
C33 C -0.3837(4) 0.6586(3) 0.6769(3) 0.0661(15) Uani 1 1 d . . . . .
H33 H -0.379854 0.665034 0.729777 0.079 Uiso 1 1 calc R U . . .
C34 C -0.2567(4) 0.7363(3) 0.5032(3) 0.0821(19) Uani 1 1 d . . . . .
H34A H -0.223416 0.772851 0.533759 0.098 Uiso 1 1 calc R U . . .
H34B H -0.201860 0.706363 0.483714 0.098 Uiso 1 1 calc R U . . .
C35 C -0.3110(4) 0.7693(3) 0.4379(3) 0.0778(17) Uani 1 1 d . . . . .
H35A H -0.364835 0.800058 0.457222 0.093 Uiso 1 1 calc R U . . .
H35B H -0.345226 0.732906 0.407631 0.093 Uiso 1 1 calc R U . . .
C36 C -0.2414(4) 0.8111(2) 0.3863(3) 0.0538(14) Uani 1 1 d . . . . .
C37 C -0.2266(4) 0.7929(2) 0.3116(3) 0.0633(15) Uani 1 1 d . . . . .
H37 H -0.259521 0.753144 0.291630 0.076 Uiso 1 1 calc R U . . .
C38 C -0.1636(4) 0.8325(2) 0.2654(3) 0.0537(13) Uani 1 1 d . . . . .
H38 H -0.155744 0.819033 0.214524 0.064 Uiso 1 1 calc R U . . .
C39 C -0.1260(3) 0.9063(2) 0.3641(3) 0.0506(13) Uani 1 1 d . . . . .
H39 H -0.090337 0.945141 0.383574 0.061 Uiso 1 1 calc R U . . .
C40 C -0.1890(4) 0.8696(3) 0.4126(3) 0.0607(14) Uani 1 1 d . . . . .
H40 H -0.196168 0.884243 0.463204 0.073 Uiso 1 1 calc R U . . .
C41 C 0.9565(6) 0.5980(4) 0.8621(5) 0.106(2) Uani 1 1 d . . . . .
H41 H 0.893726 0.622412 0.864782 0.128 Uiso 1 1 calc R U . . .
C42 C 0.9111(9) 0.5725(6) 0.7296(5) 0.252(7) Uani 1 1 d . . . . .
H42A H 0.891027 0.525469 0.715770 0.377 Uiso 1 1 calc R U . . .
H42B H 0.947822 0.593585 0.687958 0.377 Uiso 1 1 calc R U . . .
H42C H 0.849814 0.599582 0.740182 0.377 Uiso 1 1 calc R U . . .
C43 C 1.0720(7) 0.5324(4) 0.7892(5) 0.177(4) Uani 1 1 d . . . . .
H43A H 1.118130 0.557572 0.756252 0.265 Uiso 1 1 calc R U . . .
H43B H 1.057199 0.487015 0.767604 0.265 Uiso 1 1 calc R U . . .
H43C H 1.104503 0.526781 0.838939 0.265 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 O6 1.962(3) 4_465 y
Zn1 O1 1.973(3) . y
Zn1 N3 2.013(4) . y
Zn1 N4 2.044(3) 4_576 y
O1 C1 1.241(5) . ?
O2 C1 1.244(6) . ?
O3 C9 1.213(5) . ?
O4 C20 1.208(5) . ?
O5 C27 1.245(5) . ?
O6 C27 1.271(5) . ?
O7 C41 1.191(8) . ?
O8 H8A 0.8503 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8498 . ?
O10 H10A 0.8496 . ?
O10 H10B 0.8505 . ?
N1 C9 1.345(5) . ?
N1 C5 1.429(5) . ?
N1 H1A 0.9716 . ?
N2 C20 1.351(5) . ?
N2 C21 1.416(5) . ?
N2 H2A 0.9331 . ?
N3 C29 1.296(6) . ?
N3 C33 1.318(5) . ?
N4 C39 1.329(5) . ?
N4 C38 1.337(5) . ?
N5 C41 1.289(8) . ?
N5 C42 1.432(9) . ?
N5 C43 1.419(8) . ?
C1 C2 1.512(6) . ?
C2 C3 1.380(6) . ?
C2 C7 1.400(6) . ?
C3 C4 1.371(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(5) . ?
C6 C7 1.396(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.521(6) . ?
C8 H8E 0.9600 . ?
C8 H8D 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.507(6) . ?
C10 C11 1.346(6) . ?
C10 C19 1.418(6) . ?
C11 C12 1.411(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.359(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.416(5) . ?
C13 C20 1.507(6) . ?
C14 C15 1.401(5) . ?
C14 C19 1.408(5) . ?
C15 C16 1.357(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.356(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.416(6) . ?
C18 H18 0.9300 . ?
C21 C26 1.388(6) . ?
C21 C22 1.405(6) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(6) . ?
C23 C28 1.515(6) . ?
C24 C25 1.385(6) . ?
C24 C27 1.507(6) . ?
C25 C26 1.375(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.399(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.345(6) . ?
C31 C34 1.507(6) . ?
C32 C33 1.371(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.466(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.505(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.363(6) . ?
C36 C40 1.376(6) . ?
C37 C38 1.376(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.370(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
O6 Zn1 O1 115.49(13) 4_465 . y
O6 Zn1 N3 121.11(16) 4_465 . y
O1 Zn1 N3 107.46(14) . . y
O6 Zn1 N4 106.62(13) 4_465 4_576 y
O1 Zn1 N4 96.44(15) . 4_576 y
N3 Zn1 N4 106.44(14) . 4_576 y
C1 O1 Zn1 108.1(3) . . y
C27 O6 Zn1 111.7(3) . 4_766 y
H8A O8 H8B 98.1 . . ?
H9A O9 H9B 89.4 . . ?
H10A O10 H10B 113.6 . . ?
C9 N1 C5 126.4(4) . . ?
C9 N1 H1A 121.3 . . ?
C5 N1 H1A 112.3 . . ?
C20 N2 C21 129.6(4) . . ?
C20 N2 H2A 112.9 . . ?
C21 N2 H2A 117.2 . . ?
C29 N3 C33 116.3(4) . . ?
C29 N3 Zn1 122.2(3) . . ?
C33 N3 Zn1 121.3(4) . . ?
C39 N4 C38 116.3(4) . . ?
C39 N4 Zn1 121.1(3) . 4_675 ?
C38 N4 Zn1 122.5(3) . 4_675 ?
C41 N5 C42 125.5(9) . . ?
C41 N5 C43 118.7(7) . . ?
C42 N5 C43 115.8(8) . . ?
O1 C1 O2 121.1(5) . . ?
O1 C1 C2 120.1(5) . . ?
O2 C1 C2 118.7(5) . . ?
C3 C2 C7 118.0(4) . . ?
C3 C2 C1 117.2(5) . . ?
C7 C2 C1 124.7(4) . . ?
C4 C3 C2 123.6(5) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 N1 123.7(4) . . ?
C6 C5 N1 116.6(4) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 118.9(4) . . ?
C6 C7 C8 116.8(5) . . ?
C2 C7 C8 124.2(4) . . ?
C7 C8 H8E 109.5 . . ?
C7 C8 H8D 109.5 . . ?
H8E C8 H8D 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8E C8 H8C 109.5 . . ?
H8D C8 H8C 109.5 . . ?
O3 C9 N1 124.4(5) . . ?
O3 C9 C10 120.7(4) . . ?
N1 C9 C10 114.9(4) . . ?
C11 C10 C19 119.9(4) . . ?
C11 C10 C9 120.6(4) . . ?
C19 C10 C9 119.2(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 C20 118.9(4) . . ?
C14 C13 C20 120.7(4) . . ?
C15 C14 C19 119.4(4) . . ?
C15 C14 C13 122.0(4) . . ?
C19 C14 C13 118.5(4) . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.9(5) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 117.6(4) . . ?
C14 C19 C10 119.8(4) . . ?
C18 C19 C10 122.7(4) . . ?
O4 C20 N2 126.0(5) . . ?
O4 C20 C13 122.3(4) . . ?
N2 C20 C13 111.7(4) . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 N2 123.3(4) . . ?
C22 C21 N2 117.7(4) . . ?
C23 C22 C21 123.5(5) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C22 C23 C24 116.9(4) . . ?
C22 C23 C28 119.7(4) . . ?
C24 C23 C28 123.3(4) . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 C27 117.4(4) . . ?
C23 C24 C27 123.5(4) . . ?
C26 C25 C24 123.9(4) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C25 C26 C21 117.5(4) . . ?
C25 C26 H26 121.3 . . ?
C21 C26 H26 121.3 . . ?
O5 C27 O6 122.2(4) . . ?
O5 C27 C24 120.2(4) . . ?
O6 C27 C24 117.6(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 123.2(5) . . ?
N3 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 115.9(5) . . ?
C32 C31 C34 122.7(5) . . ?
C30 C31 C34 121.4(6) . . ?
C31 C32 C33 120.6(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
N3 C33 C32 124.1(5) . . ?
N3 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C35 C34 C31 115.5(5) . . ?
C35 C34 H34A 108.4 . . ?
C31 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C31 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 114.4(4) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C40 116.7(4) . . ?
C37 C36 C35 121.9(5) . . ?
C40 C36 C35 121.4(5) . . ?
C36 C37 C38 120.8(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
N4 C38 C37 122.6(5) . . ?
N4 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
N4 C39 C40 123.9(4) . . ?
N4 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C36 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C36 C40 H40 120.1 . . ?
O7 C41 N5 127.5(8) . . ?
O7 C41 H41 116.2 . . ?
N5 C41 H41 116.2 . . ?
N5 C42 H42A 109.5 . . ?
N5 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N5 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
O8 H8B O9 0.85 2.39 2.860(9) 115.4 . yes
O9 H9A O2 0.85 2.02 2.827(6) 159.3 1_655 yes
O9 H9B O6 0.85 2.13 2.924(5) 154.4 4_565 yes
O10 H10A O5 0.85 2.03 2.854(5) 162.6 4_565 yes
O10 H10B O8 0.85 2.22 2.933(9) 141.0 2_556 yes
N1 H1A O7 0.97 1.86 2.830(6) 176.5 3_667 yes
N2 H2A O10 0.93 2.00 2.920(5) 167.7 2_546 yes
C4 H4 O3 0.93 2.27 2.839(5) 118.9 . yes
C4 H4 O4 0.93 2.55 3.333(6) 142.2 4_565 yes
C6 H6 O7 0.93 2.65 3.378(7) 135.7 3_667 yes
C26 H26 O3 0.93 2.53 3.313(6) 141.8 4_666 yes
C26 H26 O4 0.93 2.35 2.934(5) 120.6 . yes

_refine_diff_density_max         0.602
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.071

