# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 2234961'
loop_
_audit_author_name
_audit_author_address
'Ruben A Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54.96 H57.58 N1.65 O18 Zn'
_chemical_formula_sum            'C54.96 H57.58 N1.65 O18 Zn'
_chemical_formula_weight         1094.72

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                   7.7998(19)
_cell_length_b                   11.640(3)
_cell_length_c                   15.758(4)
_cell_angle_alpha                76.704(8)
_cell_angle_beta                 88.171(7)
_cell_angle_gamma                79.407(8)
_cell_volume                     1368.5(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      26.16

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             573
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ geometry diffractometer 208039-1'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            28466
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.493
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5180
_reflns_number_gt                3217
_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       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'SHELXLe (Hübschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_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)+(0.1013P)²+2.2969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5180
_refine_ls_number_parameters     392
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2448
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.020
_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
Zn1 Zn 0.500000 0.000000 0.500000 0.0880(4) Uani 1 2 d S . P A .
O1 O 0.4421(6) 0.0820(4) 0.3765(2) 0.0919(14) Uani 1 1 d . . . . .
O2 O 0.5545(5) 0.1542(4) 0.5241(2) 0.0846(12) Uani 1 1 d . . . . .
O3 O 0.2354(5) 0.0247(3) -0.06271(19) 0.0659(9) Uani 1 1 d . . . . .
O4 O 0.2116(4) 0.2484(3) -0.1597(2) 0.0667(9) Uani 1 1 d . . . . .
O5 O 0.4908(6) 0.2074(4) -0.1988(3) 0.0914(12) Uani 1 1 d . . . . .
O6 O 0.8410(6) 0.4777(4) 0.8296(2) 0.0858(12) Uani 1 1 d . . . . .
O7 O 0.9579(5) 0.6611(3) 0.7273(2) 0.0706(9) Uani 1 1 d . . . . .
O8 O 1.2101(6) 0.5356(4) 0.7698(3) 0.0927(12) Uani 1 1 d . . . . .
C1 C 0.3949(6) 0.1487(5) 0.1968(3) 0.0644(13) Uani 1 1 d . . . . .
H1 H 0.393873 0.070170 0.226979 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4381(7) 0.2219(5) 0.2428(3) 0.0681(14) Uani 1 1 d . . . . .
H2 H 0.444755 0.300247 0.214097 0.082 Uiso 1 1 calc R U . . .
C3 C 0.4761(7) 0.1844(6) 0.3373(3) 0.0721(15) Uani 1 1 d . . . . .
C4 C 0.5416(7) 0.2634(5) 0.3767(3) 0.0720(14) Uani 1 1 d . . . . .
H4 H 0.561887 0.334769 0.340565 0.086 Uiso 1 1 calc R U . . .
C5 C 0.5796(7) 0.2454(6) 0.4658(4) 0.0715(15) Uani 1 1 d . . . . .
C6 C 0.6465(6) 0.3418(5) 0.4939(3) 0.0703(14) Uani 1 1 d . . . . .
H6 H 0.662838 0.409352 0.451854 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6844(7) 0.3360(5) 0.5767(3) 0.0726(15) Uani 1 1 d . . . . .
H7 H 0.663410 0.267867 0.616673 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3487(6) 0.1778(4) 0.1039(3) 0.0568(11) Uani 1 1 d . . . . .
C9 C 0.3166(5) 0.0857(4) 0.0669(3) 0.0519(10) Uani 1 1 d . . . . .
H9 H 0.326282 0.008305 0.101337 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2704(6) 0.1078(4) -0.0208(3) 0.0505(10) Uani 1 1 d . . . . .
C11 C 0.2628(6) 0.2235(4) -0.0716(3) 0.0574(11) Uani 1 1 d . . . . .
C12 C 0.2924(8) 0.3141(5) -0.0359(3) 0.0723(14) Uani 1 1 d . . . . .
H12 H 0.283555 0.391249 -0.070593 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3352(8) 0.2927(5) 0.0512(3) 0.0762(15) Uani 1 1 d . . . . .
H13 H 0.355119 0.355323 0.074816 0.091 Uiso 1 1 calc R U . . .
C14 C 0.7551(6) 0.4232(5) 0.6133(3) 0.0638(13) Uani 1 1 d . . . . .
C15 C 0.7649(7) 0.4056(5) 0.7041(3) 0.0662(13) Uani 1 1 d . . . . .
H15 H 0.725583 0.340158 0.739598 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8326(7) 0.4849(5) 0.7420(3) 0.0644(13) Uani 1 1 d . . . . .
C17 C 0.8992(6) 0.5783(4) 0.6882(3) 0.0590(12) Uani 1 1 d . . . . .
C18 C 0.8889(7) 0.5966(5) 0.6003(3) 0.0692(13) Uani 1 1 d . . . . .
H18 H 0.929891 0.661628 0.565192 0.083 Uiso 1 1 calc R U . . .
C19 C 0.8182(7) 0.5199(5) 0.5619(3) 0.0716(14) Uani 1 1 d . . . . .
H19 H 0.813075 0.533201 0.501464 0.086 Uiso 1 1 calc R U . . .
C20 C 0.2302(8) -0.0922(5) -0.0107(4) 0.0753(15) Uani 1 1 d . . . . .
H20A H 0.199099 -0.141575 -0.046665 0.113 Uiso 1 1 calc R U . . .
H20B H 0.145088 -0.086478 0.034262 0.113 Uiso 1 1 calc R U . . .
H20C H 0.342821 -0.127148 0.015444 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3419(8) 0.2420(5) -0.2193(3) 0.0737(15) Uani 1 1 d . . . . .
C22 C 0.2708(9) 0.2869(8) -0.3088(4) 0.115(3) Uani 1 1 d . . . . .
H22A H 0.324100 0.352987 -0.338245 0.173 Uiso 1 1 calc R U . . .
H22B H 0.146962 0.313136 -0.306641 0.173 Uiso 1 1 calc R U . . .
H22C H 0.295034 0.223724 -0.339703 0.173 Uiso 1 1 calc R U . . .
C23 C 0.7838(11) 0.3791(7) 0.8859(4) 0.109(2) Uani 1 1 d . . . . .
H23A H 0.660918 0.384756 0.877368 0.164 Uiso 1 1 calc R U . . .
H23B H 0.806034 0.379842 0.945356 0.164 Uiso 1 1 calc R U . . .
H23C H 0.845480 0.305655 0.873374 0.164 Uiso 1 1 calc R U . . .
C24 C 1.1086(8) 0.6239(6) 0.7743(4) 0.0719(14) Uani 1 1 d . . . . .
C25 C 1.1297(10) 0.7126(7) 0.8260(5) 0.111(2) Uani 1 1 d . . . . .
H25A H 1.115217 0.791390 0.788335 0.167 Uiso 1 1 calc R U . . .
H25B H 1.243978 0.692149 0.852136 0.167 Uiso 1 1 calc R U . . .
H25C H 1.043370 0.711564 0.870857 0.167 Uiso 1 1 calc R U . . .
O9 O 0.7736(8) -0.0360(6) 0.4498(4) 0.138(2) Uani 1 1 d . . . . .
C26 C 0.7957(11) -0.0342(8) 0.3690(5) 0.070(2) Uani 0.655(7) 1 d D U P A 1
H26 H 0.700152 -0.033642 0.334993 0.084 Uiso 0.655(7) 1 calc R U P A 1
N1 N 0.9510(8) -0.0331(6) 0.3319(4) 0.0656(17) Uani 0.655(7) 1 d D U P A 1
C27 C 0.9804(14) -0.0478(9) 0.2425(5) 0.092(3) Uani 0.655(7) 1 d D U P A 1
H27A H 0.872686 -0.054269 0.217728 0.138 Uiso 0.655(7) 1 calc R U P A 1
H27B H 1.064779 -0.119257 0.242894 0.138 Uiso 0.655(7) 1 calc R U P A 1
H27C H 1.022990 0.020469 0.208258 0.138 Uiso 0.655(7) 1 calc R U P A 1
C28 C 1.0884(14) -0.0141(12) 0.3766(7) 0.108(3) Uani 0.655(7) 1 d D U P A 1
H28A H 1.193203 -0.025211 0.343468 0.162 Uiso 0.655(7) 1 calc R U P A 1
H28B H 1.102959 -0.070080 0.432146 0.162 Uiso 0.655(7) 1 calc R U P A 1
H28C H 1.064808 0.066330 0.385159 0.162 Uiso 0.655(7) 1 calc R U P A 1
C26B C 0.883(4) -0.068(4) 0.521(3) 0.113(7) Uani 0.173(3) 1 d D U P A -2
H26B H 0.879639 -0.124827 0.572897 0.135 Uiso 0.173(3) 1 calc R U P A -2
N1B N 0.995(9) 0.007(6) 0.4949(19) 0.109(6) Uani 0.173(3) 1 d D U P A -2
C27B C 1.061(4) 0.068(4) 0.555(2) 0.104(8) Uani 0.173(3) 1 d D U P A -2
H27D H 1.139759 0.117238 0.525081 0.156 Uiso 0.173(3) 1 calc R U P A -2
H27E H 0.965410 0.116494 0.577361 0.156 Uiso 0.173(3) 1 calc R U P A -2
H27F H 1.121750 0.008792 0.602847 0.156 Uiso 0.173(3) 1 calc R U P A -2
C28B C 1.025(6) 0.045(4) 0.4071(18) 0.111(6) Uani 0.173(3) 1 d D U P A -2
H28D H 1.108445 0.097873 0.399299 0.167 Uiso 0.173(3) 1 calc R U P A -2
H28E H 1.070131 -0.022961 0.383087 0.167 Uiso 0.173(3) 1 calc R U P A -2
H28F H 0.917928 0.087173 0.377835 0.167 Uiso 0.173(3) 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.986(4) . ?
Zn1 O1 1.986(4) 2_656 ?
Zn1 O2 2.037(4) 2_656 ?
Zn1 O2 2.037(4) . ?
Zn1 O9 2.252(6) . ?
Zn1 O9 2.252(6) 2_656 ?
O1 C3 1.280(7) . ?
O2 C5 1.274(7) . ?
O3 C10 1.359(5) . ?
O3 C20 1.425(6) . ?
O4 C21 1.366(6) . ?
O4 C11 1.405(5) . ?
O5 C21 1.186(6) . ?
O6 C16 1.367(5) . ?
O6 C23 1.415(7) . ?
O7 C24 1.357(7) . ?
O7 C17 1.403(5) . ?
O8 C24 1.191(7) . ?
C1 C2 1.331(6) . ?
C1 C8 1.465(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.476(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(7) . ?
C4 C5 1.403(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.479(7) . ?
C6 C7 1.331(7) . ?
C6 H6 0.9300 . ?
C7 C14 1.470(6) . ?
C7 H7 0.9300 . ?
C8 C13 1.390(7) . ?
C8 C9 1.395(6) . ?
C9 C10 1.393(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(6) . ?
C11 C12 1.362(7) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.387(7) . ?
C14 C15 1.402(7) . ?
C15 C16 1.393(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(7) . ?
C17 C18 1.356(7) . ?
C18 C19 1.385(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.474(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.488(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O9 C26 1.275(8) . ?
O9 C26B 1.37(4) . ?
C26 N1 1.329(10) . ?
C26 H26 0.9300 . ?
N1 C28 1.378(11) . ?
N1 C27 1.464(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C26B N1B 1.332(14) . ?
C26B H26B 0.9300 . ?
N1B C28B 1.379(15) . ?
N1B C27B 1.467(14) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 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
O1 Zn1 O1 180.0 . 2_656 ?
O1 Zn1 O2 89.40(16) . 2_656 ?
O1 Zn1 O2 90.60(16) 2_656 2_656 ?
O1 Zn1 O2 90.60(16) . . ?
O1 Zn1 O2 89.40(16) 2_656 . ?
O2 Zn1 O2 180.0(2) 2_656 . ?
O1 Zn1 O9 83.9(2) . . ?
O1 Zn1 O9 96.1(2) 2_656 . ?
O2 Zn1 O9 92.21(18) 2_656 . ?
O2 Zn1 O9 87.79(18) . . ?
O1 Zn1 O9 96.1(2) . 2_656 ?
O1 Zn1 O9 83.9(2) 2_656 2_656 ?
O2 Zn1 O9 87.79(18) 2_656 2_656 ?
O2 Zn1 O9 92.21(18) . 2_656 ?
O9 Zn1 O9 180.0 . 2_656 ?
C3 O1 Zn1 125.9(3) . . ?
C5 O2 Zn1 125.0(3) . . ?
C10 O3 C20 117.0(3) . . ?
C21 O4 C11 116.7(4) . . ?
C16 O6 C23 117.3(4) . . ?
C24 O7 C17 117.8(4) . . ?
C2 C1 C8 127.4(5) . . ?
C2 C1 H1 116.3 . . ?
C8 C1 H1 116.3 . . ?
C1 C2 C3 123.0(5) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
O1 C3 C4 125.6(5) . . ?
O1 C3 C2 116.4(4) . . ?
C4 C3 C2 118.0(6) . . ?
C3 C4 C5 126.2(6) . . ?
C3 C4 H4 116.9 . . ?
C5 C4 H4 116.9 . . ?
O2 C5 C4 124.7(5) . . ?
O2 C5 C6 118.1(4) . . ?
C4 C5 C6 117.2(6) . . ?
C7 C6 C5 122.8(6) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C6 C7 C14 128.6(6) . . ?
C6 C7 H7 115.7 . . ?
C14 C7 H7 115.7 . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 C1 123.0(4) . . ?
C9 C8 C1 118.3(4) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
O3 C10 C11 116.1(4) . . ?
O3 C10 C9 125.6(4) . . ?
C11 C10 C9 118.3(4) . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 O4 119.7(4) . . ?
C10 C11 O4 119.2(4) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C19 C14 C15 118.5(4) . . ?
C19 C14 C7 122.9(4) . . ?
C15 C14 C7 118.6(5) . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O6 C16 C17 116.2(4) . . ?
O6 C16 C15 124.9(5) . . ?
C17 C16 C15 118.9(4) . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 O7 121.0(4) . . ?
C16 C17 O7 117.9(4) . . ?
C17 C18 C19 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O4 122.6(5) . . ?
O5 C21 C22 126.7(5) . . ?
O4 C21 C22 110.6(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 C24 O7 123.2(5) . . ?
O8 C24 C25 126.7(6) . . ?
O7 C24 C25 110.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O9 Zn1 118.9(5) . . ?
C26B O9 Zn1 106.7(17) . . ?
O9 C26 N1 122.1(7) . . ?
O9 C26 H26 119.0 . . ?
N1 C26 H26 119.0 . . ?
C26 N1 C28 120.2(7) . . ?
C26 N1 C27 121.7(7) . . ?
C28 N1 C27 118.1(8) . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N1 C28 H28A 109.5 . . ?
N1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1B C26B O9 100(3) . . ?
N1B C26B H26B 130.0 . . ?
O9 C26B H26B 130.0 . . ?
C26B N1B C28B 119.9(14) . . ?
C26B N1B C27B 121.2(14) . . ?
C28B N1B C27B 117.9(13) . . ?
N1B C27B H27D 109.5 . . ?
N1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N1B C28B H28D 109.5 . . ?
N1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 177.6(4) . . . . ?
Zn1 O1 C3 C4 -8.0(8) . . . . ?
Zn1 O1 C3 C2 173.6(3) . . . . ?
C1 C2 C3 O1 -9.5(8) . . . . ?
C1 C2 C3 C4 172.0(5) . . . . ?
O1 C3 C4 C5 -0.7(9) . . . . ?
C2 C3 C4 C5 177.7(5) . . . . ?
Zn1 O2 C5 C4 12.8(8) . . . . ?
Zn1 O2 C5 C6 -170.0(3) . . . . ?
C3 C4 C5 O2 -2.1(9) . . . . ?
C3 C4 C5 C6 -179.4(5) . . . . ?
O2 C5 C6 C7 1.3(8) . . . . ?
C4 C5 C6 C7 178.8(5) . . . . ?
C5 C6 C7 C14 178.4(5) . . . . ?
C2 C1 C8 C13 -3.6(8) . . . . ?
C2 C1 C8 C9 176.5(5) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C1 C8 C9 C10 179.4(4) . . . . ?
C20 O3 C10 C11 -175.6(4) . . . . ?
C20 O3 C10 C9 6.0(6) . . . . ?
C8 C9 C10 O3 -179.5(4) . . . . ?
C8 C9 C10 C11 2.2(6) . . . . ?
O3 C10 C11 C12 178.8(4) . . . . ?
C9 C10 C11 C12 -2.8(7) . . . . ?
O3 C10 C11 O4 3.3(6) . . . . ?
C9 C10 C11 O4 -178.2(4) . . . . ?
C21 O4 C11 C12 89.7(6) . . . . ?
C21 O4 C11 C10 -94.9(5) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
O4 C11 C12 C13 177.1(5) . . . . ?
C11 C12 C13 C8 0.0(9) . . . . ?
C9 C8 C13 C12 -0.5(8) . . . . ?
C1 C8 C13 C12 179.5(5) . . . . ?
C6 C7 C14 C19 -10.1(9) . . . . ?
C6 C7 C14 C15 172.2(5) . . . . ?
C19 C14 C15 C16 1.4(8) . . . . ?
C7 C14 C15 C16 179.3(5) . . . . ?
C23 O6 C16 C17 -176.3(6) . . . . ?
C23 O6 C16 C15 3.0(9) . . . . ?
C14 C15 C16 O6 177.3(5) . . . . ?
C14 C15 C16 C17 -3.4(8) . . . . ?
O6 C16 C17 C18 -176.7(5) . . . . ?
C15 C16 C17 C18 4.0(8) . . . . ?
O6 C16 C17 O7 -4.1(7) . . . . ?
C15 C16 C17 O7 176.5(5) . . . . ?
C24 O7 C17 C18 -115.5(6) . . . . ?
C24 O7 C17 C16 72.0(6) . . . . ?
C16 C17 C18 C19 -2.6(8) . . . . ?
O7 C17 C18 C19 -174.9(5) . . . . ?
C17 C18 C19 C14 0.6(8) . . . . ?
C15 C14 C19 C18 0.0(8) . . . . ?
C7 C14 C19 C18 -177.7(5) . . . . ?
C11 O4 C21 O5 6.3(8) . . . . ?
C11 O4 C21 C22 -171.9(5) . . . . ?
C17 O7 C24 O8 15.8(8) . . . . ?
C17 O7 C24 C25 -167.7(5) . . . . ?
Zn1 O9 C26 N1 167.7(6) . . . . ?
O9 C26 N1 C28 -10.7(14) . . . . ?
O9 C26 N1 C27 171.4(8) . . . . ?
Zn1 O9 C26B N1B -129(3) . . . . ?
O9 C26B N1B C28B -28(7) . . . . ?
O9 C26B N1B C27B 140(6) . . . . ?

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
C15 H15 O5 0.93 2.63 3.494(6) 154.7 1_556 yes
C26 H26 O1 0.93 2.37 2.852(10) 112.0 . yes
C27 H27A O3 0.96 2.54 3.274(10) 133.7 2_655 yes
C28 H28A O1 0.96 2.62 3.161(11) 116.2 1_655 yes
C28B H28D O1 0.96 2.59 3.36(4) 137.3 1_655 yes

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 2234962'
loop_
_audit_author_name
_audit_author_address
'Ruben A Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C46 H46 O12 Zn, C3 H7 N O, 4(C0.50 H1.75 N0.25)'
_chemical_formula_sum            'C51 H60 N2 O13 Zn'
_chemical_formula_weight         974.38

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           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                   31.514(8)
_cell_length_b                   17.306(5)
_cell_length_c                   10.282(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.828(8)
_cell_angle_gamma                90
_cell_volume                     5541(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8525
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.10

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.848
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus X-ray source'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_measurement_device_type  
'Bruker D8 Venture κ geometry diffractometer 208039-1'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean 52.0833
_diffrn_reflns_number            21277
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.288
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5445
_reflns_number_gt                2628
_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 v2014.1-1(Bruker, 2014)'
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_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)+(0.1486P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5445
_refine_ls_number_parameters     387
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2588
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.982
_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 0.500000 0.25354(4) 0.750000 0.0664(4) Uani 1 2 d S T P . .
O1 O 0.46987(9) 0.17982(17) 0.6271(3) 0.0688(9) Uani 1 1 d . . . . .
O2 O 0.36030(11) -0.1597(2) 0.2515(4) 0.0860(10) Uani 1 1 d . . . . .
O3 O 0.31585(11) -0.0867(2) 0.0597(3) 0.0897(11) Uani 1 1 d . . . . .
C1 C 0.42433(13) 0.0822(3) 0.4398(4) 0.0620(12) Uani 1 1 d . . . . .
H1 H 0.424260 0.135523 0.427999 0.074 Uiso 1 1 calc R U . . .
C2 C 0.44934(13) 0.0562(3) 0.5461(4) 0.0645(12) Uani 1 1 d . . . . .
H2 H 0.451455 0.003062 0.558966 0.077 Uiso 1 1 calc R U . . .
C3 C 0.47380(13) 0.1068(3) 0.6442(4) 0.0588(11) Uani 1 1 d . . . . .
C4 C 0.500000 0.0709(4) 0.750000 0.0608(16) Uani 1 2 d S T P . .
H4 H 0.499999 0.017182 0.750001 0.073 Uiso 1 2 calc R U P . .
C5 C 0.39709(13) 0.0388(3) 0.3395(4) 0.0582(11) Uani 1 1 d . . . . .
C6 C 0.39293(13) -0.0411(3) 0.3459(4) 0.0594(11) Uani 1 1 d . . . . .
H6 H 0.408797 -0.067745 0.415500 0.071 Uiso 1 1 calc R U . . .
C7 C 0.36603(14) -0.0818(3) 0.2523(4) 0.0642(12) Uani 1 1 d . . . . .
C8 C 0.34184(13) -0.0414(3) 0.1474(4) 0.0639(12) Uani 1 1 d . . . . .
C9 C 0.34550(14) 0.0378(3) 0.1401(4) 0.0666(13) Uani 1 1 d . . . . .
H9 H 0.329656 0.064627 0.070653 0.080 Uiso 1 1 calc R U . . .
C10 C 0.37250(14) 0.0772(3) 0.2351(4) 0.0659(12) Uani 1 1 d . . . . .
H10 H 0.374391 0.130730 0.229585 0.079 Uiso 1 1 calc R U . . .
C11 C 0.38327(19) -0.2029(3) 0.3561(6) 0.0994(18) Uani 1 1 d . . . . .
H11A H 0.376029 -0.256561 0.344577 0.149 Uiso 1 1 calc R U . . .
H11B H 0.375831 -0.185074 0.438130 0.149 Uiso 1 1 calc R U . . .
H11C H 0.413535 -0.196231 0.356598 0.149 Uiso 1 1 calc R U . . .
C12 C 0.28965(16) -0.0493(3) -0.0475(5) 0.0932(17) Uani 1 1 d . . . . .
H12A H 0.307486 -0.019827 -0.096862 0.140 Uiso 1 1 calc R U . . .
H12B H 0.269720 -0.015480 -0.014078 0.140 Uiso 1 1 calc R U . . .
H12C H 0.274123 -0.087455 -0.103624 0.140 Uiso 1 1 calc R U . . .
O21 O 0.46888(9) 0.32689(17) 0.8407(3) 0.0693(9) Uani 1 1 d . . . . .
O22 O 0.35416(12) 0.6636(2) 1.1083(4) 0.1004(12) Uani 1 1 d . . . . .
O23 O 0.31043(12) 0.5886(3) 1.2574(4) 0.1061(13) Uani 1 1 d . . . . .
C21 C 0.42182(14) 0.4226(3) 0.9823(4) 0.0691(13) Uani 1 1 d . . . . .
H21 H 0.421509 0.369206 0.992365 0.083 Uiso 1 1 calc R U . . .
C22 C 0.44780(14) 0.4503(3) 0.9018(5) 0.0681(12) Uani 1 1 d . . . . .
H22 H 0.450029 0.503501 0.892383 0.082 Uiso 1 1 calc R U . . .
C23 C 0.47286(13) 0.3996(3) 0.8280(4) 0.0617(11) Uani 1 1 d . . . . .
C24 C 0.500000 0.4359(4) 0.750000 0.0674(18) Uani 1 2 d S T P . .
H24 H 0.499999 0.489651 0.749995 0.081 Uiso 1 2 calc R U P . .
C25 C 0.39384(13) 0.4666(3) 1.0565(4) 0.0674(13) Uani 1 1 d . . . . .
C26 C 0.38917(14) 0.5461(3) 1.0468(4) 0.0702(13) Uani 1 1 d . . . . .
H26 H 0.405319 0.573452 0.993787 0.084 Uiso 1 1 calc R U . . .
C27 C 0.36105(15) 0.5864(3) 1.1141(5) 0.0765(14) Uani 1 1 d . . . . .
C28 C 0.33721(15) 0.5446(4) 1.1954(5) 0.0778(15) Uani 1 1 d . . . . .
C29 C 0.34182(16) 0.4655(4) 1.2056(5) 0.0877(17) Uani 1 1 d . . . . .
H29 H 0.326005 0.438147 1.259492 0.105 Uiso 1 1 calc R U . . .
C30 C 0.36937(15) 0.4265(3) 1.1375(5) 0.0791(15) Uani 1 1 d . . . . .
H30 H 0.371814 0.373099 1.145137 0.095 Uiso 1 1 calc R U . . .
C31 C 0.3799(2) 0.7079(4) 1.0354(7) 0.123(2) Uani 1 1 d . . . . .
H31A H 0.374109 0.692990 0.944478 0.184 Uiso 1 1 calc R U . . .
H31B H 0.409623 0.699090 1.068760 0.184 Uiso 1 1 calc R U . . .
H31C H 0.373338 0.761691 1.043468 0.184 Uiso 1 1 calc R U . . .
C32 C 0.28559(18) 0.5486(4) 1.3444(6) 0.122(3) Uani 1 1 d . . . . .
H32A H 0.264027 0.517357 1.293117 0.184 Uiso 1 1 calc R U . . .
H32B H 0.272047 0.585704 1.393965 0.184 Uiso 1 1 calc R U . . .
H32C H 0.304271 0.516184 1.403625 0.184 Uiso 1 1 calc R U . . .
O4 O 0.3177(6) 0.2448(10) 0.1334(19) 0.147(5) Uani 0.331(7) 1 d D U P A 1
C13 C 0.3049(7) 0.2404(14) 0.237(2) 0.128(4) Uani 0.331(7) 1 d D U P A 1
H13 H 0.318928 0.213512 0.309310 0.154 Uiso 0.331(7) 1 calc R U P A 1
N1 N 0.2664(7) 0.2804(14) 0.237(2) 0.123(3) Uani 0.331(7) 1 d D U P A 1
C14 C 0.2401(7) 0.3359(11) 0.171(2) 0.130(5) Uani 0.331(7) 1 d D U P A 1
H14A H 0.250441 0.349688 0.091244 0.195 Uiso 0.331(7) 1 calc R U P A 1
H14B H 0.211386 0.315963 0.150546 0.195 Uiso 0.331(7) 1 calc R U P A 1
H14C H 0.239967 0.380816 0.225947 0.195 Uiso 0.331(7) 1 calc R U P A 1
C15 C 0.2484(8) 0.2651(14) 0.350(2) 0.133(5) Uani 0.331(7) 1 d D U P A 1
H15A H 0.265168 0.226459 0.401286 0.199 Uiso 0.331(7) 1 calc R U P A 1
H15B H 0.248144 0.311602 0.400444 0.199 Uiso 0.331(7) 1 calc R U P A 1
H15C H 0.219563 0.246749 0.325044 0.199 Uiso 0.331(7) 1 calc R U P A 1
O4B O 0.2363(9) 0.3672(17) 0.072(3) 0.131(6) Uani 0.169(7) 1 d D U P A 2
C13B C 0.2320(11) 0.3014(18) 0.102(4) 0.130(4) Uani 0.169(7) 1 d D U P A 2
H13B H 0.211537 0.268160 0.057590 0.156 Uiso 0.169(7) 1 calc R U P A 2
N1B N 0.2613(13) 0.280(3) 0.212(3) 0.126(4) Uani 0.169(7) 1 d D U P A 2
C14B C 0.2687(13) 0.280(3) 0.347(3) 0.125(5) Uani 0.169(7) 1 d D U P A 2
H14D H 0.243818 0.299537 0.379911 0.188 Uiso 0.169(7) 1 calc R U P A 2
H14E H 0.274669 0.228584 0.378492 0.188 Uiso 0.169(7) 1 calc R U P A 2
H14F H 0.292901 0.312832 0.377565 0.188 Uiso 0.169(7) 1 calc R U P A 2
C15B C 0.2991(13) 0.252(3) 0.175(5) 0.131(5) Uani 0.169(7) 1 d D U P A 2
H15D H 0.296256 0.249915 0.081157 0.197 Uiso 0.169(7) 1 calc R U P A 2
H15E H 0.322623 0.284755 0.209454 0.197 Uiso 0.169(7) 1 calc R U P A 2
H15F H 0.304392 0.200506 0.210381 0.197 Uiso 0.169(7) 1 calc R U P A 2
N2 N 0.4978(10) 0.2722(16) 0.287(2) 0.156(8) Uiso 0.25 1 d D U P B -1
H2A H 0.512010 0.295581 0.230127 0.187 Uiso 0.125 1 calc R U P B -1
H2B H 0.478960 0.241381 0.239343 0.187 Uiso 0.125 1 calc R U P B -1
C16 C 0.4706(10) 0.3350(17) 0.331(4) 0.156(10) Uiso 0.25 1 d D U P B -1
H16A H 0.453520 0.357888 0.255589 0.234 Uiso 0.25 1 calc R U P B -1
H16B H 0.452133 0.313729 0.388000 0.234 Uiso 0.25 1 calc R U P B -1
H16C H 0.488734 0.373751 0.377793 0.234 Uiso 0.25 1 calc R U P B -1
C17 C 0.5301(8) 0.2174(16) 0.358(3) 0.113(7) Uiso 0.25 1 d D U P B -1
H17A H 0.541118 0.184764 0.295815 0.169 Uiso 0.25 1 calc R U P B -1
H17B H 0.553316 0.246118 0.407470 0.169 Uiso 0.25 1 calc R U P B -1
H17C H 0.516715 0.186096 0.417677 0.169 Uiso 0.25 1 calc R U P B -1
N2B N 0.4989(11) 0.2403(14) 0.277(3) 0.145(7) Uiso 0.25 1 d D U P C -2
H2C H 0.485359 0.222927 0.200388 0.174 Uiso 0.125 1 calc R U P C -2
H2D H 0.519734 0.270806 0.257174 0.174 Uiso 0.125 1 calc R U P C -2
C16B C 0.5222(9) 0.1709(15) 0.339(3) 0.136(9) Uiso 0.25 1 d D U P C -2
H16D H 0.540026 0.149694 0.279945 0.205 Uiso 0.25 1 calc R U P C -2
H16E H 0.539832 0.185686 0.419773 0.205 Uiso 0.25 1 calc R U P C -2
H16F H 0.501792 0.132702 0.356931 0.205 Uiso 0.25 1 calc R U P C -2
C17B C 0.4675(8) 0.2953(15) 0.323(3) 0.118(8) Uiso 0.25 1 d D U P C -2
H17D H 0.459101 0.333484 0.256383 0.177 Uiso 0.25 1 calc R U P C -2
H17E H 0.442551 0.267236 0.339712 0.177 Uiso 0.25 1 calc R U P C -2
H17F H 0.480591 0.320220 0.402554 0.177 Uiso 0.25 1 calc R U P C -2


_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 O21 1.930(3) . ?
Zn1 O21 1.930(3) 2_656 ?
Zn1 O1 1.938(3) 2_656 ?
Zn1 O1 1.938(3) . ?
O1 C3 1.280(5) . ?
O2 C7 1.360(5) . ?
O2 C11 1.414(6) . ?
O3 C8 1.369(5) . ?
O3 C12 1.427(6) . ?
C1 C2 1.325(6) . ?
C1 C5 1.447(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.463(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.405(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(6) . ?
C5 C10 1.393(6) . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(6) . ?
C8 C9 1.378(6) . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
O21 C23 1.274(5) . ?
O22 C27 1.354(6) . ?
O22 C31 1.411(7) . ?
O23 C28 1.366(6) . ?
O23 C32 1.452(7) . ?
C21 C22 1.339(6) . ?
C21 C25 1.465(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.467(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(6) . ?
C25 C30 1.403(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.407(7) . ?
C28 C29 1.378(7) . ?
C29 C30 1.374(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O4 C13 1.198(10) . ?
C13 N1 1.394(10) . ?
C13 H13 0.9300 . ?
N1 C14 1.378(10) . ?
N1 C15 1.393(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
O4B C13B 1.194(14) . ?
C13B N1B 1.395(13) . ?
C13B H13B 0.9300 . ?
N1B C14B 1.372(13) . ?
N1B C15B 1.394(14) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
N2 C16 1.495(8) . ?
N2 C17 1.498(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N2B C16B 1.499(8) . ?
N2B C17B 1.502(8) . ?
N2B H2C 0.8900 . ?
N2B H2D 0.8900 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 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
O21 Zn1 O21 97.73(18) . 2_656 ?
O21 Zn1 O1 110.64(14) . 2_656 ?
O21 Zn1 O1 120.89(13) 2_656 2_656 ?
O21 Zn1 O1 120.90(13) . . ?
O21 Zn1 O1 110.63(14) 2_656 . ?
O1 Zn1 O1 97.68(18) 2_656 . ?
C3 O1 Zn1 122.2(3) . . ?
C7 O2 C11 117.9(4) . . ?
C8 O3 C12 117.7(4) . . ?
C2 C1 C5 128.6(4) . . ?
C2 C1 H1 115.7 . . ?
C5 C1 H1 115.7 . . ?
C1 C2 C3 123.3(4) . . ?
C1 C2 H2 118.3 . . ?
C3 C2 H2 118.3 . . ?
O1 C3 C4 125.1(4) . . ?
O1 C3 C2 117.8(4) . . ?
C4 C3 C2 117.1(4) . . ?
C3 C4 C3 127.6(6) . 2_656 ?
C3 C4 H4 116.2 . . ?
C3 C4 H4 116.2 2_656 . ?
C6 C5 C10 117.8(4) . . ?
C6 C5 C1 122.2(4) . . ?
C10 C5 C1 120.0(4) . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O2 C7 C6 125.4(4) . . ?
O2 C7 C8 115.6(4) . . ?
C6 C7 C8 119.0(4) . . ?
O3 C8 C9 125.5(4) . . ?
O3 C8 C7 114.7(4) . . ?
C9 C8 C7 119.8(4) . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C5 121.4(5) . . ?
C9 C10 H10 119.3 . . ?
C5 C10 H10 119.3 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 O21 Zn1 122.3(3) . . ?
C27 O22 C31 117.3(4) . . ?
C28 O23 C32 116.8(5) . . ?
C22 C21 C25 127.6(5) . . ?
C22 C21 H21 116.2 . . ?
C25 C21 H21 116.2 . . ?
C21 C22 C23 122.4(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
O21 C23 C24 125.3(4) . . ?
O21 C23 C22 117.9(4) . . ?
C24 C23 C22 116.8(4) . . ?
C23 C24 C23 127.0(6) . 2_656 ?
C23 C24 H24 116.5 . . ?
C23 C24 H24 116.5 2_656 . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 C21 123.0(4) . . ?
C30 C25 C21 118.8(5) . . ?
C25 C26 C27 122.0(5) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
O22 C27 C26 125.6(5) . . ?
O22 C27 C28 115.9(5) . . ?
C26 C27 C28 118.5(6) . . ?
O23 C28 C29 125.7(5) . . ?
O23 C28 C27 114.5(6) . . ?
C29 C28 C27 119.7(5) . . ?
C30 C29 C28 121.1(5) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C25 120.5(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
O22 C31 H31A 109.5 . . ?
O22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O23 C32 H32A 109.5 . . ?
O23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C13 N1 112(2) . . ?
O4 C13 H13 123.9 . . ?
N1 C13 H13 123.9 . . ?
C14 N1 C15 104.4(19) . . ?
C14 N1 C13 144(2) . . ?
C15 N1 C13 111.7(16) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4B C13B N1B 112(2) . . ?
O4B C13B H13B 124.0 . . ?
N1B C13B H13B 124.0 . . ?
C14B N1B C15B 105(2) . . ?
C14B N1B C13B 144(2) . . ?
C15B N1B C13B 111.1(18) . . ?
N1B C14B H14D 109.5 . . ?
N1B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N1B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1B C15B H15D 109.5 . . ?
N1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C16 N2 C17 133.8(18) . . ?
C16 N2 H2A 103.8 . . ?
C17 N2 H2A 103.8 . . ?
C16 N2 H2B 103.8 . . ?
C17 N2 H2B 103.8 . . ?
H2A N2 H2B 105.4 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16B N2B C17B 132.7(18) . . ?
C16B N2B H2C 104.0 . . ?
C17B N2B H2C 104.0 . . ?
C16B N2B H2D 104.0 . . ?
C17B N2B H2D 104.0 . . ?
H2C N2B H2D 105.5 . . ?
N2B C16B H16D 109.5 . . ?
N2B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
N2B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N2B C17B H17D 109.5 . . ?
N2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
N2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -176.7(4) . . . . ?
Zn1 O1 C3 C4 -0.7(5) . . . . ?
Zn1 O1 C3 C2 179.5(3) . . . . ?
C1 C2 C3 O1 1.6(6) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
O1 C3 C4 C3 0.4(3) . . . 2_656 ?
C2 C3 C4 C3 -179.8(4) . . . 2_656 ?
C2 C1 C5 C6 1.9(7) . . . . ?
C2 C1 C5 C10 179.1(4) . . . . ?
C10 C5 C6 C7 0.8(6) . . . . ?
C1 C5 C6 C7 178.1(4) . . . . ?
C11 O2 C7 C6 0.9(7) . . . . ?
C11 O2 C7 C8 -178.8(4) . . . . ?
C5 C6 C7 O2 179.9(4) . . . . ?
C5 C6 C7 C8 -0.4(6) . . . . ?
C12 O3 C8 C9 -1.2(7) . . . . ?
C12 O3 C8 C7 178.6(4) . . . . ?
O2 C7 C8 O3 0.1(6) . . . . ?
C6 C7 C8 O3 -179.7(4) . . . . ?
O2 C7 C8 C9 179.9(4) . . . . ?
C6 C7 C8 C9 0.1(6) . . . . ?
O3 C8 C9 C10 179.4(4) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C5 0.8(7) . . . . ?
C6 C5 C10 C9 -1.0(6) . . . . ?
C1 C5 C10 C9 -178.4(4) . . . . ?
C25 C21 C22 C23 -177.0(4) . . . . ?
Zn1 O21 C23 C24 -0.9(6) . . . . ?
Zn1 O21 C23 C22 -179.8(3) . . . . ?
C21 C22 C23 O21 1.0(6) . . . . ?
C21 C22 C23 C24 -178.0(4) . . . . ?
O21 C23 C24 C23 0.5(3) . . . 2_656 ?
C22 C23 C24 C23 179.4(4) . . . 2_656 ?
C22 C21 C25 C26 3.3(7) . . . . ?
C22 C21 C25 C30 -179.1(5) . . . . ?
C30 C25 C26 C27 -0.3(7) . . . . ?
C21 C25 C26 C27 177.3(4) . . . . ?
C31 O22 C27 C26 -4.8(8) . . . . ?
C31 O22 C27 C28 175.4(5) . . . . ?
C25 C26 C27 O22 -178.9(5) . . . . ?
C25 C26 C27 C28 0.8(7) . . . . ?
C32 O23 C28 C29 1.8(7) . . . . ?
C32 O23 C28 C27 -179.0(4) . . . . ?
O22 C27 C28 O23 -0.2(6) . . . . ?
C26 C27 C28 O23 -179.9(4) . . . . ?
O22 C27 C28 C29 179.1(5) . . . . ?
C26 C27 C28 C29 -0.7(7) . . . . ?
O23 C28 C29 C30 179.2(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C25 0.6(8) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C21 C25 C30 C29 -178.1(4) . . . . ?
O4 C13 N1 C14 -17(5) . . . . ?
O4 C13 N1 C15 171(2) . . . . ?
O4B C13B N1B C14B 85(8) . . . . ?
O4B C13B N1B C15B -90(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
C9 H9 O4B 0.93 2.63 3.52(3) 159.4 7 yes
C12 H12B O4B 0.96 2.63 3.26(3) 122.8 7 yes
C31 H31C O2 0.96 2.62 3.315(7) 129.5 1_566 yes
C32 H32B O4B 0.96 2.43 3.33(3) 156.8 6_567 yes
C14 H14B O2 0.96 2.64 3.38(2) 133.5 4 yes

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_Compound_8
_database_code_depnum_ccdc_archive 'CCDC 2234963'
loop_
_audit_author_name
_audit_author_address
'Ruben A Toscano'
;Instituto de Quimica, UNAM
Mexico
;
_audit_update_record             
;
2023-01-07 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C73 H61 N O17 Zn, 2(C3 H7 N O), H2 O, 2(O)'
_chemical_formula_sum            'C79 H77 N3 O22 Zn'
_chemical_formula_weight         1485.80

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                   10.5643(5)
_cell_length_b                   12.4244(5)
_cell_length_c                   30.5143(14)
_cell_angle_alpha                91.7948(10)
_cell_angle_beta                 92.0579(10)
_cell_angle_gamma                114.7808(9)
_cell_volume                     3629.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9043
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.47

_exptl_crystal_description       Plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.418
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 83.333
_diffrn_reflns_number            62044
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.669
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14846
_reflns_number_gt                11900
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (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)+(0.0486P)²+3.2806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14846
_refine_ls_number_parameters     1104
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_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 0.94248(3) 0.38210(3) 0.74817(2) 0.02344(8) Uani 1 1 d D . . . .
O1 O 0.82469(17) 0.37314(17) 0.80045(5) 0.0313(4) Uani 1 1 d . . . . .
O2 O 1.03926(17) 0.29723(17) 0.77943(5) 0.0303(4) Uani 1 1 d . . . . .
O3 O 0.26463(16) 0.48664(15) 0.89306(5) 0.0266(4) Uani 1 1 d . . . . .
O4 O 0.25416(15) 0.41624(14) 0.97549(5) 0.0220(3) Uani 1 1 d . . . . .
O5 O 0.10897(17) 0.23790(15) 0.94431(5) 0.0295(4) Uani 1 1 d . . . . .
O6 O 1.42954(18) 0.06492(16) 0.93700(6) 0.0344(4) Uani 1 1 d . . . . .
O7 O 1.59824(16) 0.02886(14) 0.88038(6) 0.0303(4) Uani 1 1 d . . . . .
O8 O 1.43340(18) -0.15425(16) 0.89117(7) 0.0441(5) Uani 1 1 d . . . . .
O9 O 0.76410(16) 0.30860(15) 0.71226(5) 0.0257(4) Uani 1 1 d . . . . .
O10 O 1.05399(16) 0.39340(15) 0.69467(5) 0.0266(4) Uani 1 1 d . . . . .
O11 O 0.12032(16) 0.05636(15) 0.55414(5) 0.0295(4) Uani 1 1 d . . . . .
O12 O -0.06840(15) 0.04357(14) 0.61209(6) 0.0287(4) Uani 1 1 d . . . . .
O13 O -0.1022(2) -0.14722(17) 0.61706(8) 0.0467(5) Uani 1 1 d . . . . .
O14 O 1.72596(15) 0.49132(14) 0.60717(5) 0.0248(3) Uani 1 1 d . . . . .
O15 O 1.66580(15) 0.41818(13) 0.52250(5) 0.0223(3) Uani 1 1 d . . . . .
O16 O 1.62764(17) 0.23729(14) 0.54558(5) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.6665(2) 0.3995(2) 0.86661(7) 0.0219(5) Uani 1 1 d . . . . .
H1 H 0.669062 0.433515 0.839030 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7537(2) 0.3481(2) 0.87317(7) 0.0213(5) Uani 1 1 d . . . . .
H2 H 0.760178 0.318261 0.901044 0.026 Uiso 1 1 calc R U . . .
C3 C 0.8403(2) 0.3368(2) 0.83792(7) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.9339(2) 0.2866(2) 0.84819(8) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.935355 0.262151 0.877317 0.029 Uiso 1 1 calc R U . . .
C5 C 1.0256(2) 0.2692(2) 0.81958(8) 0.0241(5) Uani 1 1 d . . . . .
C6 C 1.1150(2) 0.2160(2) 0.83868(8) 0.0254(5) Uani 1 1 d . . . . .
H6 H 1.105307 0.196121 0.868568 0.030 Uiso 1 1 calc R U . . .
C7 C 1.2086(2) 0.1943(2) 0.81638(8) 0.0255(5) Uani 1 1 d . . . . .
H7 H 1.213025 0.210989 0.786164 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5674(2) 0.40928(19) 0.89708(7) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.4708(2) 0.4501(2) 0.88079(7) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.477325 0.476984 0.851798 0.025 Uiso 1 1 calc R U . . .
C10 C 0.3654(2) 0.45193(19) 0.90639(7) 0.0208(5) Uani 1 1 d . . . . .
C11 C 0.3595(2) 0.41341(19) 0.94911(7) 0.0208(5) Uani 1 1 d . . . . .
C12 C 0.4566(2) 0.37725(19) 0.96624(7) 0.0206(5) Uani 1 1 d . . . . .
H12 H 0.452457 0.354260 0.995746 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5608(2) 0.37437(19) 0.94030(7) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.627442 0.348656 0.951976 0.025 Uiso 1 1 calc R U . . .
C14 C 1.3053(2) 0.1472(2) 0.83368(8) 0.0247(5) Uani 1 1 d . . . . .
C15 C 1.3129(2) 0.1245(2) 0.87834(8) 0.0247(5) Uani 1 1 d . . . . .
H15 H 1.251724 0.137101 0.897848 0.030 Uiso 1 1 calc R U . . .
C16 C 1.4087(2) 0.0840(2) 0.89410(8) 0.0264(5) Uani 1 1 d . . . . .
C17 C 1.4959(2) 0.0639(2) 0.86462(9) 0.0268(5) Uani 1 1 d . . . . .
C18 C 1.4910(3) 0.0858(2) 0.82120(9) 0.0308(6) Uani 1 1 d . . . . .
H18 H 1.552020 0.072530 0.801838 0.037 Uiso 1 1 calc R U . . .
C19 C 1.3955(3) 0.1280(2) 0.80555(8) 0.0291(5) Uani 1 1 d . . . . .
H19 H 1.392029 0.143823 0.775381 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2770(3) 0.5381(2) 0.85113(8) 0.0318(6) Uani 1 1 d . . . . .
H20A H 0.276735 0.481004 0.828206 0.048 Uiso 1 1 calc R U . . .
H20B H 0.364551 0.610035 0.851254 0.048 Uiso 1 1 calc R U . . .
H20C H 0.198112 0.558596 0.845266 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1278(2) 0.3212(2) 0.96917(7) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.0197(2) 0.33117(19) 0.99658(7) 0.0195(4) Uani 1 1 d . . . . .
C23 C -0.1174(2) 0.2480(2) 0.98796(8) 0.0254(5) Uani 1 1 d . . . . .
H23 H -0.139452 0.190476 0.964280 0.031 Uiso 1 1 calc R U . . .
C24 C -0.2219(2) 0.2491(2) 1.01398(9) 0.0304(5) Uani 1 1 d . . . . .
H24 H -0.315671 0.192690 1.008077 0.036 Uiso 1 1 calc R U . . .
C25 C -0.1890(3) 0.3325(2) 1.04855(9) 0.0310(6) Uani 1 1 d . . . . .
H25 H -0.260454 0.332575 1.066558 0.037 Uiso 1 1 calc R U . . .
C26 C -0.0527(3) 0.4160(2) 1.05718(8) 0.0270(5) Uani 1 1 d . . . . .
H26 H -0.031177 0.472956 1.081004 0.032 Uiso 1 1 calc R U . . .
C27 C 0.0518(2) 0.4163(2) 1.03109(7) 0.0212(5) Uani 1 1 d . . . . .
H27 H 0.145037 0.474224 1.036640 0.025 Uiso 1 1 calc R U . . .
C28 C 1.3240(3) 0.0589(2) 0.96627(9) 0.0354(6) Uani 1 1 d . . . . .
H28A H 1.317415 0.135333 0.967823 0.053 Uiso 1 1 calc R U . . .
H28B H 1.348329 0.041008 0.995588 0.053 Uiso 1 1 calc R U . . .
H28C H 1.233905 -0.003635 0.955407 0.053 Uiso 1 1 calc R U . . .
C29 C 1.5537(2) -0.0853(2) 0.89210(8) 0.0272(5) Uani 1 1 d . . . . .
C30 C 1.6733(2) -0.1118(2) 0.90587(8) 0.0236(5) Uani 1 1 d . . . . .
C31 C 1.8097(3) -0.0259(2) 0.90762(9) 0.0315(6) Uani 1 1 d . . . . .
H31 H 1.828832 0.052557 0.899709 0.038 Uiso 1 1 calc R U . . .
C32 C 1.9176(3) -0.0543(2) 0.92082(10) 0.0402(7) Uani 1 1 d . . . . .
H32 H 2.010808 0.005271 0.922797 0.048 Uiso 1 1 calc R U . . .
C33 C 1.8907(3) -0.1690(2) 0.93120(9) 0.0351(6) Uani 1 1 d . . . . .
H33 H 1.965464 -0.188463 0.939958 0.042 Uiso 1 1 calc R U . . .
C34 C 1.7554(3) -0.2554(2) 0.92884(9) 0.0324(6) Uani 1 1 d . . . . .
H34 H 1.736904 -0.334522 0.935634 0.039 Uiso 1 1 calc R U . . .
C35 C 1.6470(3) -0.2265(2) 0.91660(8) 0.0300(5) Uani 1 1 d . . . . .
H35 H 1.553585 -0.285632 0.915525 0.036 Uiso 1 1 calc R U . . .
C41 C 0.4956(2) 0.2142(2) 0.67286(7) 0.0236(5) Uani 1 1 d . . . . .
H41 H 0.512082 0.236053 0.703342 0.028 Uiso 1 1 calc R U . . .
C42 C 0.6073(2) 0.2291(2) 0.65051(7) 0.0214(5) Uani 1 1 d . . . . .
H42 H 0.594498 0.205297 0.620176 0.026 Uiso 1 1 calc R U . . .
C43 C 0.7499(2) 0.2810(2) 0.67105(7) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.8602(2) 0.2999(2) 0.64352(7) 0.0214(5) Uani 1 1 d . . . . .
H44 H 0.835663 0.274017 0.613531 0.026 Uiso 1 1 calc R U . . .
C45 C 1.0030(2) 0.35330(19) 0.65601(7) 0.0204(4) Uani 1 1 d . . . . .
C46 C 1.1013(2) 0.3639(2) 0.62140(7) 0.0207(5) Uani 1 1 d . . . . .
H46 H 1.065319 0.336110 0.592231 0.025 Uiso 1 1 calc R U . . .
C47 C 1.2393(2) 0.41154(19) 0.62991(7) 0.0207(5) Uani 1 1 d . . . . .
H47 H 1.271151 0.444941 0.658825 0.025 Uiso 1 1 calc R U . . .
C48 C 0.3500(2) 0.1677(2) 0.65567(8) 0.0235(5) Uani 1 1 d . . . . .
C49 C 0.3102(2) 0.13244(19) 0.61127(7) 0.0217(5) Uani 1 1 d . . . . .
H49 H 0.378892 0.137795 0.591136 0.026 Uiso 1 1 calc R U . . .
C50 C 0.1707(2) 0.0897(2) 0.59664(8) 0.0231(5) Uani 1 1 d . . . . .
C51 C 0.0713(2) 0.0811(2) 0.62707(8) 0.0256(5) Uani 1 1 d . . . . .
C52 C 0.1088(3) 0.1172(2) 0.67026(9) 0.0333(6) Uani 1 1 d . . . . .
H52 H 0.040035 0.112514 0.690263 0.040 Uiso 1 1 calc R U . . .
C53 C 0.2482(2) 0.1608(2) 0.68457(8) 0.0318(6) Uani 1 1 d . . . . .
H53 H 0.274591 0.186224 0.714521 0.038 Uiso 1 1 calc R U . . .
C54 C 1.3473(2) 0.41836(18) 0.60001(7) 0.0194(4) Uani 1 1 d . . . . .
C55 C 1.4847(2) 0.45905(19) 0.61776(7) 0.0202(4) Uani 1 1 d . . . . .
H55 H 1.505275 0.487678 0.647582 0.024 Uiso 1 1 calc R U . . .
C56 C 1.5913(2) 0.45831(19) 0.59259(7) 0.0198(4) Uani 1 1 d . . . . .
C57 C 1.5583(2) 0.41730(19) 0.54850(7) 0.0190(4) Uani 1 1 d . . . . .
C58 C 1.4250(2) 0.38099(19) 0.53008(7) 0.0206(5) Uani 1 1 d . . . . .
H58 H 1.405654 0.356096 0.499872 0.025 Uiso 1 1 calc R U . . .
C59 C 1.3186(2) 0.38080(19) 0.55573(7) 0.0203(4) Uani 1 1 d . . . . .
H59 H 1.226510 0.355110 0.543111 0.024 Uiso 1 1 calc R U . . .
C60 C 0.2169(3) 0.0571(2) 0.52251(8) 0.0299(5) Uani 1 1 d . . . . .
H60A H 0.167742 0.030240 0.493645 0.045 Uiso 1 1 calc R U . . .
H60B H 0.259362 0.003774 0.531085 0.045 Uiso 1 1 calc R U . . .
H60C H 0.289994 0.137874 0.521070 0.045 Uiso 1 1 calc R U . . .
C61 C -0.1477(2) -0.0756(2) 0.60918(8) 0.0264(5) Uani 1 1 d . . . . .
C62 C -0.2956(2) -0.1040(2) 0.59645(7) 0.0238(5) Uani 1 1 d . . . . .
C63 C -0.3390(3) -0.0167(2) 0.58641(9) 0.0332(6) Uani 1 1 d . . . . .
H63 H -0.273093 0.063918 0.586765 0.040 Uiso 1 1 calc R U . . .
C64 C -0.4784(3) -0.0469(2) 0.57584(11) 0.0449(7) Uani 1 1 d . . . . .
H64 H -0.507684 0.012818 0.567870 0.054 Uiso 1 1 calc R U . . .
C65 C -0.5752(3) -0.1630(2) 0.57681(9) 0.0368(6) Uani 1 1 d . . . . .
H65 H -0.671541 -0.182652 0.571160 0.044 Uiso 1 1 calc R U . . .
C66 C -0.5320(3) -0.2506(2) 0.58599(10) 0.0410(7) Uani 1 1 d . . . . .
H66 H -0.598245 -0.331105 0.585832 0.049 Uiso 1 1 calc R U . . .
C67 C -0.3921(3) -0.2211(2) 0.59542(10) 0.0391(7) Uani 1 1 d . . . . .
H67 H -0.362111 -0.281706 0.601227 0.047 Uiso 1 1 calc R U . . .
C68 C 1.7656(2) 0.5447(2) 0.65074(8) 0.0283(5) Uani 1 1 d . . . . .
H68A H 1.863288 0.561044 0.657896 0.042 Uiso 1 1 calc R U . . .
H68B H 1.705945 0.490455 0.671706 0.042 Uiso 1 1 calc R U . . .
H68C H 1.754483 0.619192 0.652411 0.042 Uiso 1 1 calc R U . . .
C69 C 1.6948(2) 0.32154(19) 0.52490(7) 0.0199(4) Uani 1 1 d . . . . .
C70 C 1.8146(2) 0.33142(19) 0.49890(7) 0.0189(4) Uani 1 1 d . . . . .
C71 C 1.8661(2) 0.41408(19) 0.46668(7) 0.0210(5) Uani 1 1 d . . . . .
H71 H 1.828900 0.470675 0.462125 0.025 Uiso 1 1 calc R U . . .
C72 C 1.9718(2) 0.4129(2) 0.44145(8) 0.0242(5) Uani 1 1 d . . . . .
H72 H 2.006401 0.468271 0.419231 0.029 Uiso 1 1 calc R U . . .
C73 C 2.0276(2) 0.3313(2) 0.44846(8) 0.0268(5) Uani 1 1 d . . . . .
H73 H 2.100116 0.331026 0.431000 0.032 Uiso 1 1 calc R U . . .
C74 C 1.9782(2) 0.2506(2) 0.48059(8) 0.0279(5) Uani 1 1 d . . . . .
H74 H 2.017214 0.195281 0.485408 0.033 Uiso 1 1 calc R U . . .
C75 C 1.8713(2) 0.2502(2) 0.50597(8) 0.0239(5) Uani 1 1 d . . . . .
H75 H 1.837017 0.194529 0.528102 0.029 Uiso 1 1 calc R U . . .
O17 O 1.0395(18) 0.5636(6) 0.7584(8) 0.0364(19) Uani 0.61(3) 1 d D U P A 1
C81 C 1.0100(11) 0.6182(9) 0.7891(4) 0.046(2) Uani 0.61(3) 1 d D U P A 1
H81 H 0.920968 0.580473 0.801006 0.055 Uiso 0.61(3) 1 calc R U P A 1
N1 N 1.0952(11) 0.7243(9) 0.8055(4) 0.047(2) Uani 0.61(3) 1 d D U P A 1
C82 C 1.2385(11) 0.7795(11) 0.7946(5) 0.048(2) Uani 0.61(3) 1 d D U P A 1
H82A H 1.261536 0.722379 0.777692 0.073 Uiso 0.61(3) 1 calc R U P A 1
H82B H 1.298513 0.805768 0.821648 0.073 Uiso 0.61(3) 1 calc R U P A 1
H82C H 1.253569 0.848146 0.777069 0.073 Uiso 0.61(3) 1 calc R U P A 1
C83 C 1.0511(16) 0.7850(9) 0.8396(5) 0.074(3) Uani 0.61(3) 1 d D U P A 1
H83A H 1.056209 0.860220 0.828950 0.111 Uiso 0.61(3) 1 calc R U P A 1
H83B H 1.112741 0.800591 0.866037 0.111 Uiso 0.61(3) 1 calc R U P A 1
H83C H 0.954854 0.734632 0.846504 0.111 Uiso 0.61(3) 1 calc R U P A 1
O17B O 1.045(3) 0.5623(9) 0.7610(12) 0.038(3) Uani 0.39(3) 1 d D U P A 2
C81B C 0.9910(17) 0.6249(13) 0.7794(6) 0.039(2) Uani 0.39(3) 1 d D U P A 2
H81B H 0.892223 0.596763 0.777498 0.047 Uiso 0.39(3) 1 calc R U P A 2
N1B N 1.0649(19) 0.7269(15) 0.8010(7) 0.048(3) Uani 0.39(3) 1 d D U P A 2
C82B C 1.2117(19) 0.7897(19) 0.7959(10) 0.060(4) Uani 0.39(3) 1 d D U P A 2
H82D H 1.243831 0.741166 0.777456 0.090 Uiso 0.39(3) 1 calc R U P A 2
H82E H 1.261487 0.806450 0.824811 0.090 Uiso 0.39(3) 1 calc R U P A 2
H82F H 1.230392 0.864575 0.782025 0.090 Uiso 0.39(3) 1 calc R U P A 2
C83B C 0.998(3) 0.7885(16) 0.8264(8) 0.080(4) Uani 0.39(3) 1 d D U P A 2
H83D H 1.010793 0.862114 0.812459 0.120 Uiso 0.39(3) 1 calc R U P A 2
H83E H 1.040701 0.807320 0.856314 0.120 Uiso 0.39(3) 1 calc R U P A 2
H83F H 0.898204 0.737388 0.827370 0.120 Uiso 0.39(3) 1 calc R U P A 2
O18 O 0.3983(3) 0.6615(2) 0.70310(10) 0.0429(9) Uani 0.691(5) 1 d D U P B 1
C84 C 0.2998(5) 0.6840(3) 0.69016(14) 0.0355(9) Uani 0.691(5) 1 d D U P B 1
H84 H 0.211445 0.619097 0.684054 0.043 Uiso 0.691(5) 1 calc R U P B 1
N2 N 0.3092(5) 0.7923(4) 0.68427(17) 0.0384(10) Uani 0.691(5) 1 d D U P B 1
C85 C 0.1883(6) 0.8120(5) 0.6706(2) 0.0502(14) Uani 0.691(5) 1 d D U P B 1
H85A H 0.205463 0.852847 0.643013 0.075 Uiso 0.691(5) 1 calc R U P B 1
H85B H 0.170876 0.861074 0.693308 0.075 Uiso 0.691(5) 1 calc R U P B 1
H85C H 0.106628 0.735612 0.666323 0.075 Uiso 0.691(5) 1 calc R U P B 1
C86 C 0.4414(5) 0.8968(4) 0.69340(19) 0.0487(13) Uani 0.691(5) 1 d D U P B 1
H86A H 0.518032 0.872047 0.695591 0.073 Uiso 0.691(5) 1 calc R U P B 1
H86B H 0.437683 0.936927 0.721164 0.073 Uiso 0.691(5) 1 calc R U P B 1
H86C H 0.456868 0.951247 0.669576 0.073 Uiso 0.691(5) 1 calc R U P B 1
O18B O 0.4662(8) 0.8629(8) 0.7180(4) 0.083(3) Uani 0.309(5) 1 d D U P B 2
C84B C 0.3731(10) 0.8820(8) 0.6991(4) 0.054(3) Uani 0.309(5) 1 d D U P B 2
H84B H 0.384455 0.962070 0.699537 0.065 Uiso 0.309(5) 1 calc R U P B 2
N2B N 0.2599(9) 0.8025(7) 0.6783(4) 0.038(2) Uani 0.309(5) 1 d D U P B 2
C85B C 0.1506(12) 0.8357(10) 0.6612(5) 0.045(3) Uani 0.309(5) 1 d D U P B 2
H85D H 0.128605 0.809763 0.630121 0.067 Uiso 0.309(5) 1 calc R U P B 2
H85E H 0.183481 0.922114 0.664329 0.067 Uiso 0.309(5) 1 calc R U P B 2
H85F H 0.066672 0.797521 0.677737 0.067 Uiso 0.309(5) 1 calc R U P B 2
C86B C 0.2307(11) 0.6770(7) 0.6725(4) 0.045(2) Uani 0.309(5) 1 d D U P B 2
H86D H 0.182178 0.645592 0.643840 0.068 Uiso 0.309(5) 1 calc R U P B 2
H86E H 0.171660 0.632936 0.695764 0.068 Uiso 0.309(5) 1 calc R U P B 2
H86F H 0.318654 0.668119 0.674128 0.068 Uiso 0.309(5) 1 calc R U P B 2
O19 O 0.5636(4) 0.8329(4) 0.80815(12) 0.0809(13) Uani 0.700(3) 1 d D U P C 1
C87 C 0.6211(4) 0.7897(4) 0.78354(13) 0.0501(11) Uani 0.700(3) 1 d D U P C 1
H87 H 0.582826 0.705713 0.779661 0.060 Uiso 0.700(3) 1 calc R U P C 1
N3 N 0.7338(4) 0.8527(3) 0.76186(13) 0.0550(10) Uani 0.700(3) 1 d D U P C 1
C88 C 0.7781(7) 0.7948(5) 0.7275(2) 0.087(2) Uani 0.700(3) 1 d D U P C 1
H88A H 0.879636 0.821693 0.730505 0.130 Uiso 0.700(3) 1 calc R U P C 1
H88B H 0.752400 0.814953 0.698726 0.130 Uiso 0.700(3) 1 calc R U P C 1
H88C H 0.732310 0.708575 0.730001 0.130 Uiso 0.700(3) 1 calc R U P C 1
C89 C 0.7953(6) 0.9829(5) 0.7648(2) 0.0742(17) Uani 0.700(3) 1 d D U P C 1
H89A H 0.897330 1.013608 0.767340 0.111 Uiso 0.700(3) 1 calc R U P C 1
H89B H 0.762668 1.010191 0.790770 0.111 Uiso 0.700(3) 1 calc R U P C 1
H89C H 0.767042 1.011913 0.738419 0.111 Uiso 0.700(3) 1 calc R U P C 1
O19B O 0.9061(14) 0.8190(10) 0.7469(4) 0.103(3) Uani 0.300(3) 1 d D U P C 2
C87B C 0.8705(15) 0.8895(11) 0.7276(4) 0.078(3) Uani 0.300(3) 1 d D U P C 2
H87B H 0.886168 0.897823 0.697198 0.094 Uiso 0.300(3) 1 calc R U P C 2
N3B N 0.8132(12) 0.9528(9) 0.7462(3) 0.064(2) Uani 0.300(3) 1 d D U P C 2
C88B C 0.7928(16) 0.9487(13) 0.7938(3) 0.076(3) Uani 0.300(3) 1 d D U P C 2
H88D H 0.696382 0.935249 0.798925 0.114 Uiso 0.300(3) 1 calc R U P C 2
H88E H 0.857127 1.024210 0.808466 0.114 Uiso 0.300(3) 1 calc R U P C 2
H88F H 0.811274 0.883894 0.805570 0.114 Uiso 0.300(3) 1 calc R U P C 2
C89B C 0.7803(12) 1.0417(9) 0.7245(4) 0.069(3) Uani 0.300(3) 1 d D U P C 2
H89D H 0.694185 1.041245 0.735617 0.103 Uiso 0.300(3) 1 calc R U P C 2
H89E H 0.767408 1.023167 0.692734 0.103 Uiso 0.300(3) 1 calc R U P C 2
H89F H 0.857044 1.120331 0.730543 0.103 Uiso 0.300(3) 1 calc R U P C 2
O20 O 0.3485(2) 0.4514(2) 0.74624(8) 0.0549(6) Uiso 1 1 d D . . D 1
H20D H 0.427(2) 0.444(3) 0.7517(13) 0.082 Uiso 1 1 d D U . E 1
H20E H 0.378(3) 0.5264(13) 0.7402(13) 0.082 Uiso 1 1 d D U . F 1
O21 O 0.6382(4) 0.4884(4) 0.75627(10) 0.0352(14) Uiso 0.635(14) 1 d . . P G 1
O22 O 0.7051(12) 0.6419(10) 0.7965(4) 0.133(3) Uiso 0.4 1 d . . P H 1
O21B O 0.5840(16) 0.4292(16) 0.7541(3) 0.101(4) Uiso 0.365(14) 1 d . . P G 2
O23 O 0.4629(15) 0.6716(13) 0.7699(5) 0.182(5) Uiso 0.4 1 d . . P I 2
O24 O 0.541(3) 0.568(2) 0.7684(9) 0.168(9) Uiso 0.2 1 d . . P I 2


_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 O9 1.9830(16) . ?
Zn1 O2 1.9909(16) . ?
Zn1 O10 2.0216(15) . ?
Zn1 O1 2.0355(16) . ?
Zn1 O17B 2.054(7) . ?
Zn1 O17 2.056(5) . ?
O1 C3 1.273(3) . ?
O2 C5 1.281(3) . ?
O3 C10 1.360(3) . ?
O3 C20 1.434(3) . ?
O4 C21 1.364(3) . ?
O4 C11 1.409(2) . ?
O5 C21 1.206(3) . ?
O6 C16 1.364(3) . ?
O6 C28 1.433(3) . ?
O7 C29 1.359(3) . ?
O7 C17 1.400(3) . ?
O8 C29 1.197(3) . ?
O9 C43 1.280(3) . ?
O10 C45 1.274(3) . ?
O11 C50 1.367(3) . ?
O11 C60 1.427(3) . ?
O12 C61 1.359(3) . ?
O12 C51 1.402(3) . ?
O13 C61 1.202(3) . ?
O14 C56 1.358(3) . ?
O14 C68 1.434(3) . ?
O15 C69 1.362(3) . ?
O15 C57 1.405(2) . ?
O16 C69 1.204(3) . ?
C1 C2 1.335(3) . ?
C1 C8 1.465(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.477(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C4 C5 1.404(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.476(3) . ?
C6 C7 1.332(3) . ?
C6 H6 0.9500 . ?
C7 C14 1.465(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.396(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C12 1.374(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.392(3) . ?
C14 C15 1.406(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C17 C18 1.364(4) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.483(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.395(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.484(3) . ?
C30 C35 1.385(3) . ?
C30 C31 1.385(3) . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.332(3) . ?
C41 C48 1.468(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.474(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(3) . ?
C44 C45 1.402(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.478(3) . ?
C46 C47 1.335(3) . ?
C46 H46 0.9500 . ?
C47 C54 1.463(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.391(3) . ?
C48 C49 1.404(3) . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(3) . ?
C51 C52 1.368(4) . ?
C52 C53 1.387(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.396(3) . ?
C54 C55 1.402(3) . ?
C55 C56 1.389(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(3) . ?
C57 C58 1.377(3) . ?
C58 C59 1.391(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.483(3) . ?
C62 C63 1.381(3) . ?
C62 C67 1.382(3) . ?
C63 C64 1.382(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.377(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.377(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.481(3) . ?
C70 C75 1.391(3) . ?
C70 C71 1.397(3) . ?
C71 C72 1.383(3) . ?
C71 H71 0.9500 . ?
C72 C73 1.388(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.378(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.391(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
O17 C81 1.263(9) . ?
C81 N1 1.316(6) . ?
C81 H81 0.9500 . ?
N1 C82 1.433(6) . ?
N1 C83 1.464(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O17B C81B 1.266(11) . ?
C81B N1B 1.315(7) . ?
C81B H81B 0.9500 . ?
N1B C82B 1.432(8) . ?
N1B C83B 1.462(8) . ?
C82B H82D 0.9800 . ?
C82B H82E 0.9800 . ?
C82B H82F 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
O18 C84 1.241(5) . ?
C84 N2 1.325(5) . ?
C84 H84 0.9500 . ?
N2 C85 1.449(5) . ?
N2 C86 1.464(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O18B C84B 1.233(8) . ?
C84B N2B 1.312(7) . ?
C84B H84B 0.9500 . ?
N2B C86B 1.461(8) . ?
N2B C85B 1.465(7) . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
O19 C87 1.225(5) . ?
C87 N3 1.332(5) . ?
C87 H87 0.9500 . ?
N3 C88 1.452(5) . ?
N3 C89 1.467(6) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
O19B C87B 1.243(8) . ?
C87B N3B 1.304(7) . ?
C87B H87B 0.9500 . ?
N3B C89B 1.460(8) . ?
N3B C88B 1.476(8) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
O20 H20D 0.884(10) . ?
O20 H20E 0.878(10) . ?
O23 O24 1.79(3) . ?

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
O9 Zn1 O2 126.62(8) . . ?
O9 Zn1 O10 91.48(6) . . ?
O2 Zn1 O10 91.12(7) . . ?
O9 Zn1 O1 86.67(7) . . ?
O2 Zn1 O1 91.35(7) . . ?
O10 Zn1 O1 177.48(6) . . ?
O9 Zn1 O17B 122.2(12) . . ?
O2 Zn1 O17B 111.1(13) . . ?
O10 Zn1 O17B 90.9(6) . . ?
O1 Zn1 O17B 88.6(6) . . ?
O9 Zn1 O17 119.5(8) . . ?
O2 Zn1 O17 113.8(8) . . ?
O10 Zn1 O17 89.9(4) . . ?
O1 Zn1 O17 89.5(4) . . ?
C3 O1 Zn1 125.65(14) . . ?
C5 O2 Zn1 125.60(14) . . ?
C10 O3 C20 117.39(17) . . ?
C21 O4 C11 115.24(16) . . ?
C16 O6 C28 117.15(19) . . ?
C29 O7 C17 116.83(18) . . ?
C43 O9 Zn1 126.42(14) . . ?
C45 O10 Zn1 125.55(14) . . ?
C50 O11 C60 117.49(17) . . ?
C61 O12 C51 116.41(18) . . ?
C56 O14 C68 117.21(17) . . ?
C69 O15 C57 115.50(16) . . ?
C2 C1 C8 127.4(2) . . ?
C2 C1 H1 116.3 . . ?
C8 C1 H1 116.3 . . ?
C1 C2 C3 121.3(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
O1 C3 C4 124.7(2) . . ?
O1 C3 C2 117.72(19) . . ?
C4 C3 C2 117.6(2) . . ?
C3 C4 C5 126.3(2) . . ?
C3 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
O2 C5 C4 125.9(2) . . ?
O2 C5 C6 118.39(19) . . ?
C4 C5 C6 115.7(2) . . ?
C7 C6 C5 123.7(2) . . ?
C7 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C6 C7 C14 126.7(2) . . ?
C6 C7 H7 116.7 . . ?
C14 C7 H7 116.7 . . ?
C13 C8 C9 119.25(19) . . ?
C13 C8 C1 123.2(2) . . ?
C9 C8 C1 117.5(2) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
O3 C10 C9 125.3(2) . . ?
O3 C10 C11 116.46(19) . . ?
C9 C10 C11 118.2(2) . . ?
C12 C11 C10 121.59(19) . . ?
C12 C11 O4 119.7(2) . . ?
C10 C11 O4 118.68(19) . . ?
C11 C12 C13 119.9(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 118.9(2) . . ?
C19 C14 C7 119.3(2) . . ?
C15 C14 C7 121.7(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
O6 C16 C15 125.3(2) . . ?
O6 C16 C17 115.9(2) . . ?
C15 C16 C17 118.8(2) . . ?
C18 C17 O7 118.6(2) . . ?
C18 C17 C16 121.7(2) . . ?
O7 C17 C16 119.5(2) . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.7(2) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O4 122.5(2) . . ?
O5 C21 C22 124.6(2) . . ?
O4 C21 C22 112.84(18) . . ?
C23 C22 C27 120.1(2) . . ?
C23 C22 C21 117.3(2) . . ?
C27 C22 C21 122.6(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 O7 123.7(2) . . ?
O8 C29 C30 125.3(2) . . ?
O7 C29 C30 110.99(19) . . ?
C35 C30 C31 119.5(2) . . ?
C35 C30 C29 118.5(2) . . ?
C31 C30 C29 122.0(2) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C42 C41 C48 127.3(2) . . ?
C42 C41 H41 116.4 . . ?
C48 C41 H41 116.4 . . ?
C41 C42 C43 122.5(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
O9 C43 C44 125.1(2) . . ?
O9 C43 C42 117.63(19) . . ?
C44 C43 C42 117.28(19) . . ?
C45 C44 C43 126.3(2) . . ?
C45 C44 H44 116.9 . . ?
C43 C44 H44 116.9 . . ?
O10 C45 C44 125.1(2) . . ?
O10 C45 C46 117.84(19) . . ?
C44 C45 C46 117.09(19) . . ?
C47 C46 C45 121.9(2) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C54 127.7(2) . . ?
C46 C47 H47 116.1 . . ?
C54 C47 H47 116.1 . . ?
C53 C48 C49 119.1(2) . . ?
C53 C48 C41 118.3(2) . . ?
C49 C48 C41 122.6(2) . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
O11 C50 C49 125.5(2) . . ?
O11 C50 C51 115.71(19) . . ?
C49 C50 C51 118.7(2) . . ?
C52 C51 C50 121.6(2) . . ?
C52 C51 O12 119.3(2) . . ?
C50 C51 O12 118.9(2) . . ?
C51 C52 C53 119.4(2) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 120.9(2) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C59 C54 C55 119.16(19) . . ?
C59 C54 C47 123.17(19) . . ?
C55 C54 C47 117.6(2) . . ?
C56 C55 C54 121.3(2) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
O14 C56 C55 125.7(2) . . ?
O14 C56 C57 116.24(18) . . ?
C55 C56 C57 118.07(19) . . ?
C58 C57 C56 121.48(19) . . ?
C58 C57 O15 119.92(19) . . ?
C56 C57 O15 118.56(19) . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C54 120.0(2) . . ?
C58 C59 H59 120.0 . . ?
C54 C59 H59 120.0 . . ?
O11 C60 H60A 109.5 . . ?
O11 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O11 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O13 C61 O12 123.3(2) . . ?
O13 C61 C62 125.3(2) . . ?
O12 C61 C62 111.43(19) . . ?
C63 C62 C67 119.6(2) . . ?
C63 C62 C61 121.9(2) . . ?
C67 C62 C61 118.6(2) . . ?
C62 C63 C64 119.9(2) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 119.9(2) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C67 119.8(2) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C62 C67 C66 120.4(2) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
O14 C68 H68A 109.5 . . ?
O14 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O14 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O16 C69 O15 122.6(2) . . ?
O16 C69 C70 124.6(2) . . ?
O15 C69 C70 112.73(18) . . ?
C75 C70 C71 120.0(2) . . ?
C75 C70 C69 117.4(2) . . ?
C71 C70 C69 122.5(2) . . ?
C72 C71 C70 119.5(2) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C73 120.3(2) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.4(2) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 119.9(2) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C70 119.9(2) . . ?
C74 C75 H75 120.0 . . ?
C70 C75 H75 120.0 . . ?
C81 O17 Zn1 122.7(10) . . ?
O17 C81 N1 123.9(6) . . ?
O17 C81 H81 118.1 . . ?
N1 C81 H81 118.1 . . ?
C81 N1 C82 121.7(5) . . ?
C81 N1 C83 120.9(5) . . ?
C82 N1 C83 117.1(5) . . ?
N1 C82 H82A 109.5 . . ?
N1 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N1 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N1 C83 H83A 109.5 . . ?
N1 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N1 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81B O17B Zn1 124.4(12) . . ?
O17B C81B N1B 123.4(11) . . ?
O17B C81B H81B 118.3 . . ?
N1B C81B H81B 118.3 . . ?
C81B N1B C82B 121.3(7) . . ?
C81B N1B C83B 121.4(7) . . ?
C82B N1B C83B 116.8(7) . . ?
N1B C82B H82D 109.5 . . ?
N1B C82B H82E 109.5 . . ?
H82D C82B H82E 109.5 . . ?
N1B C82B H82F 109.5 . . ?
H82D C82B H82F 109.5 . . ?
H82E C82B H82F 109.5 . . ?
N1B C83B H83D 109.5 . . ?
N1B C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
N1B C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O18 C84 N2 124.5(4) . . ?
O18 C84 H84 117.8 . . ?
N2 C84 H84 117.8 . . ?
C84 N2 C85 121.4(4) . . ?
C84 N2 C86 121.0(4) . . ?
C85 N2 C86 117.6(4) . . ?
N2 C85 H85A 109.5 . . ?
N2 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N2 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N2 C86 H86A 109.5 . . ?
N2 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N2 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O18B C84B N2B 126.3(8) . . ?
O18B C84B H84B 116.9 . . ?
N2B C84B H84B 116.9 . . ?
C84B N2B C86B 123.6(6) . . ?
C84B N2B C85B 120.5(7) . . ?
C86B N2B C85B 115.8(6) . . ?
N2B C85B H85D 109.5 . . ?
N2B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
N2B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
N2B C86B H86D 109.5 . . ?
N2B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
N2B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
O19 C87 N3 124.4(5) . . ?
O19 C87 H87 117.8 . . ?
N3 C87 H87 117.8 . . ?
C87 N3 C88 119.8(4) . . ?
C87 N3 C89 120.8(4) . . ?
C88 N3 C89 118.0(4) . . ?
N3 C88 H88A 109.5 . . ?
N3 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N3 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N3 C89 H89A 109.5 . . ?
N3 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N3 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O19B C87B N3B 124.7(8) . . ?
O19B C87B H87B 117.7 . . ?
N3B C87B H87B 117.7 . . ?
C87B N3B C89B 124.9(7) . . ?
C87B N3B C88B 120.4(7) . . ?
C89B N3B C88B 114.3(7) . . ?
N3B C88B H88D 109.5 . . ?
N3B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
N3B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
N3B C89B H89D 109.5 . . ?
N3B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
N3B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
H20D O20 H20E 102.7(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 175.2(2) . . . . ?
Zn1 O1 C3 C4 -6.0(3) . . . . ?
Zn1 O1 C3 C2 173.99(15) . . . . ?
C1 C2 C3 O1 -2.9(3) . . . . ?
C1 C2 C3 C4 177.1(2) . . . . ?
O1 C3 C4 C5 0.6(4) . . . . ?
C2 C3 C4 C5 -179.4(2) . . . . ?
Zn1 O2 C5 C4 4.0(4) . . . . ?
Zn1 O2 C5 C6 -174.52(16) . . . . ?
C3 C4 C5 O2 0.6(4) . . . . ?
C3 C4 C5 C6 179.2(2) . . . . ?
O2 C5 C6 C7 -0.7(4) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C5 C6 C7 C14 176.8(2) . . . . ?
C2 C1 C8 C13 6.5(4) . . . . ?
C2 C1 C8 C9 -170.1(2) . . . . ?
C13 C8 C9 C10 -2.5(3) . . . . ?
C1 C8 C9 C10 174.2(2) . . . . ?
C20 O3 C10 C9 -7.5(3) . . . . ?
C20 O3 C10 C11 173.6(2) . . . . ?
C8 C9 C10 O3 -178.0(2) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
O3 C10 C11 C12 -179.4(2) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
O3 C10 C11 O4 -1.8(3) . . . . ?
C9 C10 C11 O4 179.26(19) . . . . ?
C21 O4 C11 C12 -99.3(2) . . . . ?
C21 O4 C11 C10 83.0(2) . . . . ?
C10 C11 C12 C13 -2.4(3) . . . . ?
O4 C11 C12 C13 -179.98(19) . . . . ?
C11 C12 C13 C8 0.6(3) . . . . ?
C9 C8 C13 C12 1.8(3) . . . . ?
C1 C8 C13 C12 -174.8(2) . . . . ?
C6 C7 C14 C19 179.1(2) . . . . ?
C6 C7 C14 C15 -3.1(4) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C7 C14 C15 C16 -177.7(2) . . . . ?
C28 O6 C16 C15 15.6(3) . . . . ?
C28 O6 C16 C17 -166.6(2) . . . . ?
C14 C15 C16 O6 176.6(2) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C29 O7 C17 C18 -110.0(3) . . . . ?
C29 O7 C17 C16 74.7(3) . . . . ?
O6 C16 C17 C18 -176.4(2) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
O6 C16 C17 O7 -1.2(3) . . . . ?
C15 C16 C17 O7 176.7(2) . . . . ?
O7 C17 C18 C19 -176.0(2) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C15 C14 C19 C18 0.7(4) . . . . ?
C7 C14 C19 C18 178.5(2) . . . . ?
C17 C18 C19 C14 -0.3(4) . . . . ?
C11 O4 C21 O5 3.4(3) . . . . ?
C11 O4 C21 C22 -177.83(18) . . . . ?
O5 C21 C22 C23 -10.5(3) . . . . ?
O4 C21 C22 C23 170.67(19) . . . . ?
O5 C21 C22 C27 166.7(2) . . . . ?
O4 C21 C22 C27 -12.1(3) . . . . ?
C27 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 176.7(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C25 C26 C27 C22 -1.0(3) . . . . ?
C23 C22 C27 C26 1.3(3) . . . . ?
C21 C22 C27 C26 -175.8(2) . . . . ?
C17 O7 C29 O8 -2.9(4) . . . . ?
C17 O7 C29 C30 177.0(2) . . . . ?
O8 C29 C30 C35 3.4(4) . . . . ?
O7 C29 C30 C35 -176.5(2) . . . . ?
O8 C29 C30 C31 -177.6(3) . . . . ?
O7 C29 C30 C31 2.5(3) . . . . ?
C35 C30 C31 C32 -1.3(4) . . . . ?
C29 C30 C31 C32 179.7(3) . . . . ?
C30 C31 C32 C33 1.8(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.8(4) . . . . ?
C33 C34 C35 C30 1.2(4) . . . . ?
C31 C30 C35 C34 -0.2(4) . . . . ?
C29 C30 C35 C34 178.9(2) . . . . ?
C48 C41 C42 C43 177.6(2) . . . . ?
Zn1 O9 C43 C44 -1.0(3) . . . . ?
Zn1 O9 C43 C42 -178.85(15) . . . . ?
C41 C42 C43 O9 2.4(3) . . . . ?
C41 C42 C43 C44 -175.7(2) . . . . ?
O9 C43 C44 C45 -1.2(4) . . . . ?
C42 C43 C44 C45 176.7(2) . . . . ?
Zn1 O10 C45 C44 3.6(3) . . . . ?
Zn1 O10 C45 C46 -176.64(14) . . . . ?
C43 C44 C45 O10 -0.3(4) . . . . ?
C43 C44 C45 C46 179.9(2) . . . . ?
O10 C45 C46 C47 1.4(3) . . . . ?
C44 C45 C46 C47 -178.9(2) . . . . ?
C45 C46 C47 C54 174.3(2) . . . . ?
C42 C41 C48 C53 -179.1(2) . . . . ?
C42 C41 C48 C49 -0.3(4) . . . . ?
C53 C48 C49 C50 -0.9(3) . . . . ?
C41 C48 C49 C50 -179.6(2) . . . . ?
C60 O11 C50 C49 4.8(3) . . . . ?
C60 O11 C50 C51 -176.4(2) . . . . ?
C48 C49 C50 O11 177.8(2) . . . . ?
C48 C49 C50 C51 -0.9(3) . . . . ?
O11 C50 C51 C52 -176.7(2) . . . . ?
C49 C50 C51 C52 2.1(4) . . . . ?
O11 C50 C51 O12 -1.9(3) . . . . ?
C49 C50 C51 O12 176.9(2) . . . . ?
C61 O12 C51 C52 -98.0(3) . . . . ?
C61 O12 C51 C50 87.1(3) . . . . ?
C50 C51 C52 C53 -1.6(4) . . . . ?
O12 C51 C52 C53 -176.3(2) . . . . ?
C51 C52 C53 C48 -0.3(4) . . . . ?
C49 C48 C53 C52 1.5(4) . . . . ?
C41 C48 C53 C52 -179.8(2) . . . . ?
C46 C47 C54 C59 4.5(4) . . . . ?
C46 C47 C54 C55 -172.1(2) . . . . ?
C59 C54 C55 C56 -2.5(3) . . . . ?
C47 C54 C55 C56 174.2(2) . . . . ?
C68 O14 C56 C55 -7.9(3) . . . . ?
C68 O14 C56 C57 173.85(19) . . . . ?
C54 C55 C56 O14 -177.2(2) . . . . ?
C54 C55 C56 C57 1.0(3) . . . . ?
O14 C56 C57 C58 179.78(19) . . . . ?
C55 C56 C57 C58 1.4(3) . . . . ?
O14 C56 C57 O15 -2.7(3) . . . . ?
C55 C56 C57 O15 178.86(18) . . . . ?
C69 O15 C57 C58 -97.4(2) . . . . ?
C69 O15 C57 C56 85.1(2) . . . . ?
C56 C57 C58 C59 -2.2(3) . . . . ?
O15 C57 C58 C59 -179.60(19) . . . . ?
C57 C58 C59 C54 0.6(3) . . . . ?
C55 C54 C59 C58 1.7(3) . . . . ?
C47 C54 C59 C58 -174.8(2) . . . . ?
C51 O12 C61 O13 -3.0(4) . . . . ?
C51 O12 C61 C62 175.46(19) . . . . ?
O13 C61 C62 C63 -177.7(3) . . . . ?
O12 C61 C62 C63 3.9(3) . . . . ?
O13 C61 C62 C67 3.4(4) . . . . ?
O12 C61 C62 C67 -175.0(2) . . . . ?
C67 C62 C63 C64 0.6(4) . . . . ?
C61 C62 C63 C64 -178.3(3) . . . . ?
C62 C63 C64 C65 2.4(5) . . . . ?
C63 C64 C65 C66 -3.6(5) . . . . ?
C64 C65 C66 C67 1.8(5) . . . . ?
C63 C62 C67 C66 -2.4(4) . . . . ?
C61 C62 C67 C66 176.6(3) . . . . ?
C65 C66 C67 C62 1.1(5) . . . . ?
C57 O15 C69 O16 4.6(3) . . . . ?
C57 O15 C69 C70 -176.49(17) . . . . ?
O16 C69 C70 C75 -13.9(3) . . . . ?
O15 C69 C70 C75 167.18(19) . . . . ?
O16 C69 C70 C71 162.8(2) . . . . ?
O15 C69 C70 C71 -16.1(3) . . . . ?
C75 C70 C71 C72 1.2(3) . . . . ?
C69 C70 C71 C72 -175.4(2) . . . . ?
C70 C71 C72 C73 -0.8(3) . . . . ?
C71 C72 C73 C74 0.0(3) . . . . ?
C72 C73 C74 C75 0.5(4) . . . . ?
C73 C74 C75 C70 -0.1(3) . . . . ?
C71 C70 C75 C74 -0.7(3) . . . . ?
C69 C70 C75 C74 176.1(2) . . . . ?
Zn1 O17 C81 N1 157.2(12) . . . . ?
O17 C81 N1 C82 -10(3) . . . . ?
O17 C81 N1 C83 177(2) . . . . ?
Zn1 O17B C81B N1B 155(2) . . . . ?
O17B C81B N1B C82B 16(4) . . . . ?
O17B C81B N1B C83B -172(3) . . . . ?
O18 C84 N2 C85 -177.7(5) . . . . ?
O18 C84 N2 C86 -0.6(7) . . . . ?
O18B C84B N2B C86B -3(2) . . . . ?
O18B C84B N2B C85B 173.5(15) . . . . ?
O19 C87 N3 C88 -168.5(6) . . . . ?
O19 C87 N3 C89 -2.5(8) . . . . ?
O19B C87B N3B C89B 175.5(15) . . . . ?
O19B C87B N3B C88B 3(2) . . . . ?

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
C6 H6 O5 0.95 2.35 3.231(3) 154.4 1_655 yes
C42 H42 O16 0.95 2.34 3.219(3) 154.2 1_455 yes
C81 H81 O1 0.95 2.34 2.888(11) 116.3 . yes
C82 H82B O8 0.98 2.43 3.404(16) 173.0 1_565 yes
C82B H82E O8 0.98 2.56 3.53(3) 167.6 1_565 yes
C84 H84 O10 0.95 2.63 3.463(4) 146.5 1_455 yes
C86B H86E O17B 0.98 2.42 3.39(3) 168.6 1_455 yes
C87 H87 O22 0.95 1.84 2.387(12) 113.6 . yes
C88 H88C O21 0.98 2.65 3.610(8) 166.0 . yes
C88 H88C O22 0.98 2.20 2.788(13) 117.4 . yes
C87B H87B O13 0.95 2.51 3.429(10) 162.6 1_665 yes
C89B H89D O18B 0.98 2.52 3.119(14) 119.2 . yes
C89B H89F O2 0.98 2.61 3.526(13) 156.0 1_565 yes
O20 H20D O21 0.884(10) 2.059(17) 2.901(4) 159(3) . yes
O20 H20E O18 0.878(10) 1.996(18) 2.818(4) 155(3) . yes

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.058



