# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2257140'
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H19 N O21 Zn4'
_chemical_formula_sum            'C37 H19 N O21 Zn4'
_chemical_formula_weight         1075.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.8670(5)
_cell_length_b                   12.0062(7)
_cell_length_c                   13.1276(6)
_cell_angle_alpha                115.459(5)
_cell_angle_beta                 93.033(4)
_cell_angle_gamma                91.808(4)
_cell_volume                     1399.63(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28574
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      151.62
_cell_measurement_theta_min      8.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28574
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.810
_diffrn_reflns_theta_min         4.495
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.855
_reflns_number_gt                10392
_reflns_number_total             10641
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10641
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0776P)²+0.3306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.64(3)
 0.36(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C36) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C8(H8), C11(H11), C14(H14), C17(H17), C20(H20), C23(H23),
 C25(H25), C28(H28), C31(H31), C34(H34), C35(H35)
4.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3456(5) 0.9013(5) 0.0897(5) 0.0344(10) Uani 1 1 d . . . . .
C2 C 1.2156(5) 0.8666(5) 0.1270(4) 0.0327(10) Uani 1 1 d . . . . .
C3 C 1.2168(5) 0.8554(5) 0.2283(4) 0.0332(10) Uani 1 1 d . . . . .
H3 H 1.298909 0.864939 0.270175 0.040 Uiso 1 1 calc R U . . .
C4 C 1.0977(5) 0.8301(5) 0.2674(4) 0.0328(9) Uani 1 1 d . . . . .
C5 C 0.9736(5) 0.8190(5) 0.2056(4) 0.0327(9) Uani 1 1 d . . . . .
H5 H 0.892694 0.804841 0.232670 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9715(4) 0.8290(4) 0.1037(4) 0.0309(9) Uani 1 1 d . . . . .
C7 C 0.8395(5) 0.8153(4) 0.0357(4) 0.0312(9) Uani 1 1 d . . . . .
C8 C 1.0914(5) 0.8510(5) 0.0634(4) 0.0330(10) Uani 1 1 d . . . . .
H8 H 1.089828 0.855422 -0.005625 0.040 Uiso 1 1 calc R U . . .
C9 C 1.1054(5) 0.8180(5) 0.3757(4) 0.0367(11) Uani 1 1 d . . . . .
C10 C 0.9950(5) 0.7431(5) 0.3962(4) 0.0367(11) Uani 1 1 d . . . . .
C11 C 0.9523(6) 0.7837(5) 0.5058(4) 0.0399(12) Uani 1 1 d . . . . .
H11 H 0.986135 0.859508 0.562351 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8590(6) 0.7107(5) 0.5303(5) 0.0409(11) Uani 1 1 d . . . . .
C13 C 0.8148(7) 0.7543(5) 0.6482(5) 0.0456(13) Uani 1 1 d . . . . .
C14 C 0.8072(6) 0.5983(5) 0.4452(5) 0.0402(11) Uani 1 1 d . . . . .
H14 H 0.744083 0.550361 0.461640 0.048 Uiso 1 1 calc R U . . .
C15 C 0.8483(5) 0.5563(5) 0.3355(4) 0.0357(10) Uani 1 1 d . . . . .
C16 C 0.7923(6) 0.4368(5) 0.2441(4) 0.0392(11) Uani 1 1 d . . . . .
C17 C 0.9440(5) 0.6299(5) 0.3112(4) 0.0370(10) Uani 1 1 d . . . . .
H17 H 0.972873 0.602748 0.238483 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5183(6) 0.5240(6) 0.7730(6) 0.0487(14) Uani 1 1 d . . . . .
C19 C 0.4553(6) 0.4067(5) 0.7701(5) 0.0395(11) Uani 1 1 d . . . . .
C20 C 0.4976(5) 0.3608(5) 0.8467(5) 0.0373(11) Uani 1 1 d . . . . .
H20 H 0.567863 0.402808 0.901446 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4358(5) 0.2527(5) 0.8424(4) 0.0340(10) Uani 1 1 d . . . . .
C22 C 0.4779(5) 0.2036(5) 0.9252(4) 0.0327(10) Uani 1 1 d . . . . .
C23 C 0.3328(5) 0.1887(5) 0.7586(5) 0.0362(10) Uani 1 1 d . . . . .
H23 H 0.292163 0.115732 0.754396 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2904(5) 0.2334(5) 0.6808(4) 0.0375(11) Uani 1 1 d . . . . .
C25 C 0.3523(5) 0.3429(5) 0.6879(5) 0.0373(11) Uani 1 1 d . . . . .
H25 H 0.323771 0.373363 0.636571 0.045 Uiso 1 1 calc R U . . .
C26 C 0.1746(5) 0.1674(6) 0.5959(5) 0.0404(11) Uani 1 1 d . . . . .
C27 C 0.1757(5) 0.1666(5) 0.4816(4) 0.0344(10) Uani 1 1 d . . . . .
C28 C 0.0533(5) 0.1457(5) 0.4161(5) 0.0362(10) Uani 1 1 d . . . . .
H28 H -0.026987 0.131775 0.444065 0.043 Uiso 1 1 calc R U . . .
C29 C 0.0491(5) 0.1451(5) 0.3102(4) 0.0328(10) Uani 1 1 d . . . . .
C30 C -0.0848(4) 0.1149(4) 0.2401(4) 0.0303(9) Uani 1 1 d . . . . .
C31 C 0.1668(5) 0.1662(5) 0.2696(5) 0.0362(10) Uani 1 1 d . . . . .
H31 H 0.163336 0.171773 0.201024 0.043 Uiso 1 1 calc R U . . .
C32 C 0.2920(4) 0.1795(5) 0.3288(4) 0.0330(10) Uani 1 1 d . . . . .
C33 C 0.4225(4) 0.1905(5) 0.2781(4) 0.0339(10) Uani 1 1 d . . . . .
C34 C 0.2969(5) 0.1775(5) 0.4342(5) 0.0358(10) Uani 1 1 d . . . . .
H34 H 0.380268 0.183296 0.473156 0.043 Uiso 1 1 calc R U . . .
C35 C -0.3292(9) 0.0029(8) 0.4275(6) 0.0662(19) Uani 1 1 d . . . . .
H35 H -0.270455 0.070024 0.438972 0.079 Uiso 1 1 calc R U . . .
C36 C -0.4504(18) -0.1058(16) 0.5094(16) 0.136(5) Uani 1 1 d . U . . .
H36A H -0.541928 -0.086883 0.497094 0.204 Uiso 1 1 calc R U . . .
H36B H -0.441041 -0.113671 0.579095 0.204 Uiso 1 1 calc R U . . .
H36C H -0.430255 -0.182098 0.447993 0.204 Uiso 1 1 calc R U . . .
C37 C -0.2966(19) 0.0705(19) 0.6293(9) 0.156(7) Uani 1 1 d . . . . .
H37A H -0.221731 0.118748 0.621591 0.234 Uiso 1 1 calc R U . . .
H37B H -0.264072 0.021492 0.665983 0.234 Uiso 1 1 calc R U . . .
H37C H -0.362110 0.124657 0.673770 0.234 Uiso 1 1 calc R U . . .
N1 N -0.3616(7) -0.0123(9) 0.5149(6) 0.078(2) Uani 1 1 d . . . . .
O1 O 1.3375(4) 0.9258(4) 0.0052(4) 0.0497(10) Uani 1 1 d . . . . .
O2 O 1.4525(3) 0.9050(4) 0.1459(4) 0.0467(10) Uani 1 1 d . . . . .
O3 O 0.8493(4) 0.7796(4) -0.0690(3) 0.0471(9) Uani 1 1 d . . . . .
O4 O 0.7308(3) 0.8394(4) 0.0834(3) 0.0385(8) Uani 1 1 d . . . . .
O5 O 1.1995(4) 0.8679(5) 0.4464(4) 0.0547(11) Uani 1 1 d . . . . .
O6 O 0.8424(6) 0.3893(5) 0.1527(4) 0.0676(15) Uani 1 1 d . . . . .
O7 O 0.6856(5) 0.3893(4) 0.2661(4) 0.0524(10) Uani 1 1 d . . . . .
O8 O 0.8255(8) 0.8638(6) 0.7133(6) 0.0856(17) Uani 1 1 d . U . . .
O9 O 0.7630(4) 0.6716(4) 0.6721(3) 0.0456(9) Uani 1 1 d . . . . .
O10 O 0.5709(5) 0.8506(4) 0.8315(4) 0.0509(10) Uani 1 1 d . . . . .
O11 O 0.6414(3) 1.0735(3) 1.0862(3) 0.0290(6) Uani 1 1 d . . . . .
O12 O 0.6209(5) 0.5738(4) 0.8397(4) 0.0536(11) Uani 1 1 d . . . . .
O13 O 0.4731(7) 0.5640(6) 0.7088(6) 0.0843(17) Uani 1 1 d . U . . .
O14 O 0.5470(4) 0.2771(4) 1.0139(3) 0.0424(9) Uani 1 1 d . . . . .
O15 O 0.4403(4) 0.0942(4) 0.9024(3) 0.0446(9) Uani 1 1 d . . . . .
O16 O 0.0797(4) 0.1189(5) 0.6201(4) 0.0611(13) Uani 1 1 d . . . . .
O17 O -0.1841(3) 0.0911(4) 0.2837(3) 0.0391(8) Uani 1 1 d . . . . .
O18 O -0.0868(4) 0.1098(4) 0.1425(3) 0.0429(9) Uani 1 1 d . . . . .
O19 O 0.5293(4) 0.1644(4) 0.3128(3) 0.0462(9) Uani 1 1 d . . . . .
O20 O 0.4122(4) 0.2282(4) 0.2012(4) 0.0440(9) Uani 1 1 d . . . . .
O21 O -0.3721(5) -0.0668(5) 0.3291(4) 0.0585(12) Uani 1 1 d . . . . .
Zn1 Zn 0.50674(5) 0.97700(5) 0.96068(5) 0.02942(14) Uani 1 1 d . . . . .
Zn2 Zn 0.68958(6) 0.72037(5) 0.82069(5) 0.03191(15) Uani 1 1 d . . . . .
Zn3 Zn 0.59288(5) 0.24762(5) 0.15037(5) 0.03060(15) Uani 1 1 d . . . . .
Zn4 Zn -0.36016(6) -0.00384(6) 0.20503(5) 0.03426(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.505(6) . ?
C1 O1 1.263(7) . ?
C1 O2 1.243(6) . ?
C2 C3 1.393(7) . ?
C2 C8 1.405(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(7) . ?
C4 C5 1.403(7) . ?
C4 C9 1.487(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(7) . ?
C6 C7 1.502(6) . ?
C6 C8 1.384(6) . ?
C7 O3 1.262(6) . ?
C7 O4 1.249(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.498(6) . ?
C9 O5 1.216(7) . ?
C10 C11 1.400(7) . ?
C10 C17 1.393(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(7) . ?
C12 C13 1.499(7) . ?
C12 C14 1.389(8) . ?
C13 O8 1.219(9) . ?
C13 O9 1.265(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(7) . ?
C15 C16 1.484(7) . ?
C15 C17 1.413(7) . ?
C16 O6 1.225(7) . ?
C16 O7 1.285(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.505(7) . ?
C18 O12 1.251(8) . ?
C18 O13 1.209(9) . ?
C19 C20 1.391(7) . ?
C19 C25 1.382(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(7) . ?
C21 C22 1.490(6) . ?
C21 C23 1.393(7) . ?
C22 O14 1.262(6) . ?
C22 O15 1.253(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.395(7) . ?
C24 C25 1.396(7) . ?
C24 C26 1.492(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.496(7) . ?
C26 O16 1.215(7) . ?
C27 C28 1.395(7) . ?
C27 C34 1.405(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(7) . ?
C29 C30 1.510(6) . ?
C29 C31 1.364(7) . ?
C30 O17 1.246(6) . ?
C30 O18 1.254(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(6) . ?
C32 C33 1.509(6) . ?
C32 C34 1.392(7) . ?
C33 O19 1.229(6) . ?
C33 O20 1.271(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 N1 1.292(10) . ?
C35 O21 1.240(10) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 N1 1.376(18) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 N1 1.493(15) . ?
O1 Zn1 1.963(4) 1_654 ?
O2 Zn4 2.052(4) 1_765 ?
O3 Zn2 1.972(4) 1_554 ?
O4 Zn4 2.138(4) 1_665 ?
O7 Zn3 1.890(4) . ?
O9 Zn2 1.966(4) . ?
O10 Zn1 1.882(4) . ?
O10 Zn2 1.944(4) . ?
O11 Zn1 1.963(3) . ?
O11 Zn3 1.975(3) 1_566 ?
O11 Zn4 2.131(3) 1_666 ?
O12 Zn2 1.984(4) . ?
O14 Zn3 2.003(4) 1_556 ?
O15 Zn1 1.981(4) 1_545 ?
O17 Zn4 2.014(3) . ?
O19 Zn4 2.262(4) 1_655 ?
O20 Zn3 1.978(4) . ?
O21 Zn4 2.076(4) . ?

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 C1 C2 117.8(4) . . ?
O2 C1 C2 116.9(5) . . ?
O2 C1 O1 125.3(4) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 C8 119.3(4) . . ?
C8 C2 C1 120.8(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 C9 118.6(4) . . ?
C5 C4 C9 122.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.6(4) . . ?
C8 C6 C5 120.3(4) . . ?
C8 C6 C7 119.2(4) . . ?
O3 C7 C6 115.0(4) . . ?
O4 C7 C6 120.2(4) . . ?
O4 C7 O3 124.8(5) . . ?
C2 C8 H8 120.0 . . ?
C6 C8 C2 120.0(4) . . ?
C6 C8 H8 120.0 . . ?
C4 C9 C10 118.8(4) . . ?
O5 C9 C4 120.7(4) . . ?
O5 C9 C10 120.4(5) . . ?
C11 C10 C9 118.5(5) . . ?
C17 C10 C9 121.1(5) . . ?
C17 C10 C11 120.1(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.7(5) . . ?
C14 C12 C11 119.7(5) . . ?
C14 C12 C13 120.5(5) . . ?
O8 C13 C12 120.4(5) . . ?
O8 C13 O9 123.8(6) . . ?
O9 C13 C12 115.7(5) . . ?
C12 C14 H14 119.5 . . ?
C12 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 C17 119.1(5) . . ?
C17 C15 C16 119.7(5) . . ?
O6 C16 C15 121.8(5) . . ?
O6 C16 O7 122.6(5) . . ?
O7 C16 C15 115.5(5) . . ?
C10 C17 C15 119.9(5) . . ?
C10 C17 H17 120.1 . . ?
C15 C17 H17 120.1 . . ?
O12 C18 C19 117.8(5) . . ?
O13 C18 C19 119.9(6) . . ?
O13 C18 O12 122.2(6) . . ?
C20 C19 C18 122.3(5) . . ?
C25 C19 C18 118.3(5) . . ?
C25 C19 C20 119.3(5) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 121.5(4) . . ?
C23 C21 C20 119.3(5) . . ?
C23 C21 C22 119.1(4) . . ?
O14 C22 C21 116.7(4) . . ?
O15 C22 C21 117.8(4) . . ?
O15 C22 O14 125.5(4) . . ?
C21 C23 H23 119.8 . . ?
C21 C23 C24 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 C26 119.5(5) . . ?
C25 C24 C26 121.1(5) . . ?
C19 C25 C24 120.9(5) . . ?
C19 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C26 C27 118.5(4) . . ?
O16 C26 C24 120.7(5) . . ?
O16 C26 C27 120.8(5) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C34 118.4(4) . . ?
C34 C27 C26 122.3(4) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.1(4) . . ?
C31 C29 C28 119.3(4) . . ?
C31 C29 C30 121.5(4) . . ?
O17 C30 C29 115.7(4) . . ?
O17 C30 O18 125.4(4) . . ?
O18 C30 C29 118.8(4) . . ?
C29 C31 H31 119.4 . . ?
C29 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 C34 119.4(4) . . ?
C34 C32 C33 119.7(4) . . ?
O19 C33 C32 119.4(5) . . ?
O19 C33 O20 124.8(5) . . ?
O20 C33 C32 115.8(4) . . ?
C27 C34 H34 120.0 . . ?
C32 C34 C27 120.0(4) . . ?
C32 C34 H34 120.0 . . ?
N1 C35 H35 118.1 . . ?
O21 C35 H35 118.1 . . ?
O21 C35 N1 123.7(8) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
C35 N1 C36 123.7(10) . . ?
C35 N1 C37 120.0(10) . . ?
C36 N1 C37 116.3(11) . . ?
C1 O1 Zn1 117.5(3) . 1_654 ?
C1 O2 Zn4 143.6(4) . 1_765 ?
C7 O3 Zn2 122.3(3) . 1_554 ?
C7 O4 Zn4 138.3(3) . 1_665 ?
C16 O7 Zn3 119.3(4) . . ?
C13 O9 Zn2 119.0(4) . . ?
Zn1 O10 Zn2 129.4(2) . . ?
Zn1 O11 Zn3 107.82(15) . 1_566 ?
Zn1 O11 Zn4 107.91(14) . 1_666 ?
Zn3 O11 Zn4 113.19(16) 1_566 1_666 ?
C18 O12 Zn2 109.7(4) . . ?
C22 O14 Zn3 125.9(3) . 1_556 ?
C22 O15 Zn1 132.0(3) . 1_545 ?
C30 O17 Zn4 127.8(3) . . ?
C33 O19 Zn4 122.0(4) . 1_655 ?
C33 O20 Zn3 110.9(3) . . ?
C35 O21 Zn4 118.8(5) . . ?
O1 Zn1 O15 101.26(18) 1_456 1_565 ?
O10 Zn1 O1 112.6(2) . 1_456 ?
O10 Zn1 O11 117.17(17) . . ?
O10 Zn1 O15 102.68(18) . 1_565 ?
O11 Zn1 O1 115.08(16) . 1_456 ?
O11 Zn1 O15 105.53(15) . 1_565 ?
O3 Zn2 O12 101.87(19) 1_556 . ?
O9 Zn2 O3 105.25(17) . 1_556 ?
O9 Zn2 O12 111.20(19) . . ?
O10 Zn2 O3 113.3(2) . 1_556 ?
O10 Zn2 O9 103.28(19) . . ?
O10 Zn2 O12 121.1(2) . . ?
O7 Zn3 O11 129.62(18) . 1_544 ?
O7 Zn3 O14 110.37(18) . 1_554 ?
O7 Zn3 O20 107.70(19) . . ?
O11 Zn3 O14 103.74(15) 1_544 1_554 ?
O11 Zn3 O20 99.17(16) 1_544 . ?
O20 Zn3 O14 102.98(17) . 1_554 ?
O2 Zn4 O4 89.19(16) 1_345 1_445 ?
O2 Zn4 O11 94.68(14) 1_345 1_444 ?
O2 Zn4 O19 87.28(16) 1_345 1_455 ?
O2 Zn4 O21 84.57(17) 1_345 . ?
O4 Zn4 O19 172.02(15) 1_445 1_455 ?
O11 Zn4 O4 87.70(14) 1_444 1_445 ?
O11 Zn4 O19 85.46(14) 1_444 1_455 ?
O17 Zn4 O2 172.40(16) . 1_345 ?
O17 Zn4 O4 95.97(15) . 1_445 ?
O17 Zn4 O11 91.11(14) . 1_444 ?
O17 Zn4 O19 88.28(16) . 1_455 ?
O17 Zn4 O21 89.23(17) . . ?
O21 Zn4 O4 97.21(19) . 1_445 ?
O21 Zn4 O11 175.01(19) . 1_444 ?
O21 Zn4 O19 89.58(19) . 1_455 ?

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
C1 C2 C3 C4 176.5(5) . . . . ?
C1 C2 C8 C6 -174.7(5) . . . . ?
C2 C1 O1 Zn1 177.7(4) . . . 1_654 ?
C2 C1 O2 Zn4 -145.1(5) . . . 1_765 ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C2 C3 C4 C9 179.5(5) . . . . ?
C3 C2 C8 C6 2.3(8) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C4 C9 C10 -155.4(5) . . . . ?
C3 C4 C9 O5 24.6(8) . . . . ?
C4 C5 C6 C7 179.1(5) . . . . ?
C4 C5 C6 C8 -0.5(7) . . . . ?
C4 C9 C10 C11 -142.8(5) . . . . ?
C4 C9 C10 C17 42.9(8) . . . . ?
C5 C4 C9 C10 25.8(8) . . . . ?
C5 C4 C9 O5 -154.2(6) . . . . ?
C5 C6 C7 O3 -154.3(5) . . . . ?
C5 C6 C7 O4 26.1(7) . . . . ?
C5 C6 C8 C2 -1.7(8) . . . . ?
C6 C7 O3 Zn2 166.4(3) . . . 1_554 ?
C6 C7 O4 Zn4 64.4(7) . . . 1_665 ?
C7 C6 C8 C2 178.7(5) . . . . ?
C8 C2 C3 C4 -0.6(8) . . . . ?
C8 C6 C7 O3 25.3(7) . . . . ?
C8 C6 C7 O4 -154.3(5) . . . . ?
C9 C4 C5 C6 -179.0(5) . . . . ?
C9 C10 C11 C12 -174.1(5) . . . . ?
C9 C10 C17 C15 174.6(5) . . . . ?
C10 C11 C12 C13 179.4(6) . . . . ?
C10 C11 C12 C14 -0.9(9) . . . . ?
C11 C10 C17 C15 0.4(8) . . . . ?
C11 C12 C13 O8 21.8(10) . . . . ?
C11 C12 C13 O9 -160.5(6) . . . . ?
C11 C12 C14 C15 0.8(9) . . . . ?
C12 C13 O9 Zn2 -175.7(4) . . . . ?
C12 C14 C15 C16 -179.5(6) . . . . ?
C12 C14 C15 C17 -0.1(9) . . . . ?
C13 C12 C14 C15 -179.5(6) . . . . ?
C14 C12 C13 O8 -157.9(7) . . . . ?
C14 C12 C13 O9 19.8(9) . . . . ?
C14 C15 C16 O6 -168.1(6) . . . . ?
C14 C15 C16 O7 14.2(8) . . . . ?
C14 C15 C17 C10 -0.5(8) . . . . ?
C15 C16 O7 Zn3 172.7(4) . . . . ?
C16 C15 C17 C10 178.9(5) . . . . ?
C16 O7 Zn3 O11 76.0(5) . . . 1_544 ?
C16 O7 Zn3 O14 -53.5(5) . . . 1_554 ?
C16 O7 Zn3 O20 -165.2(4) . . . . ?
C17 C10 C11 C12 0.3(9) . . . . ?
C17 C15 C16 O6 12.5(9) . . . . ?
C17 C15 C16 O7 -165.1(5) . . . . ?
C18 C19 C20 C21 179.2(6) . . . . ?
C18 C19 C25 C24 179.8(6) . . . . ?
C19 C18 O12 Zn2 176.8(5) . . . . ?
C19 C20 C21 C22 -178.7(5) . . . . ?
C19 C20 C21 C23 1.5(8) . . . . ?
C20 C19 C25 C24 0.0(9) . . . . ?
C20 C21 C22 O14 16.3(7) . . . . ?
C20 C21 C22 O15 -164.8(5) . . . . ?
C20 C21 C23 C24 -1.0(8) . . . . ?
C21 C22 O14 Zn3 169.8(3) . . . 1_556 ?
C21 C22 O15 Zn1 161.5(4) . . . 1_545 ?
C21 C23 C24 C25 0.0(8) . . . . ?
C21 C23 C24 C26 -176.5(5) . . . . ?
C22 C21 C23 C24 179.2(5) . . . . ?
C23 C21 C22 O14 -163.9(5) . . . . ?
C23 C21 C22 O15 15.0(7) . . . . ?
C23 C24 C25 C19 0.5(9) . . . . ?
C23 C24 C26 C27 -147.1(6) . . . . ?
C23 C24 C26 O16 35.2(9) . . . . ?
C24 C26 C27 C28 -157.8(5) . . . . ?
C24 C26 C27 C34 26.9(8) . . . . ?
C25 C19 C20 C21 -1.0(9) . . . . ?
C25 C24 C26 C27 36.4(8) . . . . ?
C25 C24 C26 O16 -141.3(6) . . . . ?
C26 C24 C25 C19 177.0(5) . . . . ?
C26 C27 C28 C29 179.4(5) . . . . ?
C26 C27 C34 C32 -178.3(5) . . . . ?
C27 C28 C29 C30 176.6(5) . . . . ?
C27 C28 C29 C31 -0.4(9) . . . . ?
C28 C27 C34 C32 6.3(8) . . . . ?
C28 C29 C30 O17 -0.6(7) . . . . ?
C28 C29 C30 O18 -177.2(5) . . . . ?
C28 C29 C31 C32 4.6(8) . . . . ?
C29 C30 O17 Zn4 -158.6(3) . . . . ?
C29 C31 C32 C33 174.1(5) . . . . ?
C29 C31 C32 C34 -3.2(8) . . . . ?
C30 C29 C31 C32 -172.3(5) . . . . ?
C31 C29 C30 O17 176.4(5) . . . . ?
C31 C29 C30 O18 -0.3(8) . . . . ?
C31 C32 C33 O19 -157.7(5) . . . . ?
C31 C32 C33 O20 22.8(7) . . . . ?
C31 C32 C34 C27 -2.3(8) . . . . ?
C32 C33 O19 Zn4 111.1(5) . . . 1_655 ?
C32 C33 O20 Zn3 176.4(3) . . . . ?
C33 C32 C34 C27 -179.7(5) . . . . ?
C34 C27 C28 C29 -5.0(8) . . . . ?
C34 C32 C33 O19 19.6(8) . . . . ?
C34 C32 C33 O20 -159.9(5) . . . . ?
N1 C35 O21 Zn4 161.7(7) . . . . ?
O1 C1 C2 C3 -171.3(5) . . . . ?
O1 C1 C2 C8 5.7(8) . . . . ?
O1 C1 O2 Zn4 34.0(11) . . . 1_765 ?
O2 C1 C2 C3 7.9(8) . . . . ?
O2 C1 C2 C8 -175.1(5) . . . . ?
O2 C1 O1 Zn1 -1.4(8) . . . 1_654 ?
O3 C7 O4 Zn4 -115.1(6) . . . 1_665 ?
O4 C7 O3 Zn2 -14.1(7) . . . 1_554 ?
O5 C9 C10 C11 37.2(8) . . . . ?
O5 C9 C10 C17 -137.1(6) . . . . ?
O6 C16 O7 Zn3 -5.0(9) . . . . ?
O8 C13 O9 Zn2 1.9(10) . . . . ?
O12 C18 C19 C20 7.3(10) . . . . ?
O12 C18 C19 C25 -172.5(6) . . . . ?
O13 C18 C19 C20 -175.8(7) . . . . ?
O13 C18 C19 C25 4.4(10) . . . . ?
O13 C18 O12 Zn2 0.0(9) . . . . ?
O14 C22 O15 Zn1 -19.7(8) . . . 1_545 ?
O15 C22 O14 Zn3 -9.1(8) . . . 1_556 ?
O16 C26 C27 C28 20.0(9) . . . . ?
O16 C26 C27 C34 -155.4(6) . . . . ?
O18 C30 O17 Zn4 17.9(8) . . . . ?
O19 C33 O20 Zn3 -3.0(7) . . . . ?
O20 C33 O19 Zn4 -69.5(7) . . . 1_655 ?
O21 C35 N1 C36 -1.9(17) . . . . ?
O21 C35 N1 C37 175.2(12) . . . . ?
Zn2 O10 Zn1 O1 -87.9(3) . . . 1_456 ?
Zn2 O10 Zn1 O11 48.9(4) . . . . ?
Zn2 O10 Zn1 O15 164.0(3) . . . 1_565 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.104 0.138 0.872 563 141 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.64(3)
2 0.36(3)

####################################################################### 
# 
# 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_1_after
_database_code_depnum_ccdc_archive 'CCDC 2257141'
_audit_update_record             
;
2023-04-18 deposited with the CCDC.	2023-06-13 downloaded from the CCDC.
;
_audit_creation_date             2021-09-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H19 N O21 Zn4'
_chemical_formula_sum            'C37 H19 N O21 Zn4'
_chemical_formula_weight         1075.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   9.8663(3)
_cell_length_b                   11.9838(6)
_cell_length_c                   13.1236(5)
_cell_angle_alpha                115.559(4)
_cell_angle_beta                 93.042(3)
_cell_angle_gamma                91.661(3)
_cell_volume                     1395.54(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    29070
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      151.704
_cell_measurement_theta_min      8.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29070
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.852
_diffrn_reflns_theta_min         4.495
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.936
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                10437
_reflns_number_total             10652
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10652
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.3244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61(2)
 0.39(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C37-N1
 1.37 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C14(H14), C16(H16), C20(H20), C23(H23),
 C25(H25), C28(H28), C31(H31), C34(H34), C35(H35)
5.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1731(6) 0.7524(5) 1.3353(4) 0.0458(12) Uani 1 1 d . . . . .
C2 C 0.2187(5) 0.7100(5) 1.2184(4) 0.0418(10) Uani 1 1 d . . . . .
C3 C 0.1671(5) 0.5967(5) 1.1332(4) 0.0418(11) Uani 1 1 d . . . . .
H3 H 0.105042 0.548274 1.149980 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2074(5) 0.5551(4) 1.0229(4) 0.0359(9) Uani 1 1 d . . . . .
C5 C 0.1502(5) 0.4337(5) 0.9308(4) 0.0408(10) Uani 1 1 d . . . . .
C6 C 0.3036(5) 0.6274(5) 0.9989(4) 0.0366(9) Uani 1 1 d . . . . .
H6 H 0.332723 0.599759 0.926198 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3554(5) 0.7408(4) 1.0843(4) 0.0354(9) Uani 1 1 d . . . . .
C8 C 0.3118(5) 0.7826(4) 1.1931(4) 0.0381(10) Uani 1 1 d . . . . .
H8 H 0.344749 0.859252 1.249134 0.046 Uiso 1 1 calc R U . . .
C9 C 0.4647(5) 0.8149(5) 1.0629(4) 0.0380(10) Uani 1 1 d . . . . .
C10 C 0.4571(4) 0.8266(4) 0.9545(4) 0.0345(9) Uani 1 1 d . . . . .
C11 C 0.3328(4) 0.8152(4) 0.8917(4) 0.0325(9) Uani 1 1 d . . . . .
H11 H 0.251972 0.799973 0.918162 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3303(4) 0.8265(4) 0.7909(4) 0.0310(8) Uani 1 1 d . . . . .
C13 C 0.1995(4) 0.8121(4) 0.7221(4) 0.0317(8) Uani 1 1 d . . . . .
C14 C 0.4513(4) 0.8478(4) 0.7507(4) 0.0334(9) Uani 1 1 d . . . . .
H14 H 0.449705 0.851728 0.681386 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5750(4) 0.8633(4) 0.8131(4) 0.0335(9) Uani 1 1 d . . . . .
C16 C 0.5771(4) 0.8521(4) 0.9146(4) 0.0334(9) Uani 1 1 d . . . . .
H16 H 0.659400 0.861696 0.956289 0.040 Uiso 1 1 calc R U . . .
C17 C 0.7050(4) 0.8985(4) 0.7776(4) 0.0340(9) Uani 1 1 d . . . . .
C18 C 0.8777(6) 0.5221(5) 0.4601(5) 0.0480(12) Uani 1 1 d . . . . .
C19 C 0.8143(5) 0.4057(5) 0.4584(5) 0.0412(10) Uani 1 1 d . . . . .
C20 C 0.8565(5) 0.3596(5) 0.5351(4) 0.0379(10) Uani 1 1 d . . . . .
H20 H 0.926370 0.401456 0.590279 0.046 Uiso 1 1 calc R U . . .
C21 C 0.7942(5) 0.2507(4) 0.5296(4) 0.0349(9) Uani 1 1 d . . . . .
C22 C 0.8369(4) 0.2023(4) 0.6138(4) 0.0337(9) Uani 1 1 d . . . . .
C23 C 0.6918(5) 0.1883(4) 0.4464(4) 0.0349(9) Uani 1 1 d . . . . .
H23 H 0.650379 0.115877 0.442751 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6490(5) 0.2318(4) 0.3675(4) 0.0355(9) Uani 1 1 d . . . . .
C25 C 0.7112(5) 0.3426(5) 0.3767(4) 0.0393(10) Uani 1 1 d . . . . .
H25 H 0.682213 0.374253 0.326319 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5332(5) 0.1662(5) 0.2839(4) 0.0406(10) Uani 1 1 d . . . . .
C27 C 0.5338(4) 0.1653(5) 0.1691(4) 0.0360(9) Uani 1 1 d . . . . .
C28 C 0.4120(4) 0.1442(5) 0.1039(4) 0.0362(9) Uani 1 1 d . . . . .
H28 H 0.331868 0.129774 0.131744 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4073(4) 0.1442(4) -0.0014(4) 0.0313(8) Uani 1 1 d . . . . .
C30 C 0.2743(4) 0.1129(4) -0.0729(4) 0.0311(8) Uani 1 1 d . . . . .
C31 C 0.5260(4) 0.1651(5) -0.0434(4) 0.0360(9) Uani 1 1 d . . . . .
H31 H 0.522516 0.170921 -0.111862 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6508(4) 0.1774(4) 0.0163(4) 0.0334(9) Uani 1 1 d . . . . .
C33 C 0.7805(4) 0.1895(4) -0.0330(4) 0.0344(9) Uani 1 1 d . . . . .
C34 C 0.6559(4) 0.1760(5) 0.1213(4) 0.0360(9) Uani 1 1 d . . . . .
H34 H 0.739348 0.182146 0.160328 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0312(8) 0.0012(7) 0.1157(6) 0.0645(16) Uani 1 1 d . . . . .
H35 H 0.090913 0.067695 0.127058 0.077 Uiso 1 1 calc R U . . .
C36 C 0.0633(16) 0.0721(15) 0.3163(9) 0.134(5) Uani 1 1 d . . . . .
H36A H 0.159683 0.078971 0.311632 0.201 Uiso 1 1 calc R U . . .
H36B H 0.044983 0.040079 0.370129 0.201 Uiso 1 1 calc R U . . .
H36C H 0.027128 0.152307 0.340149 0.201 Uiso 1 1 calc R U . . .
C37 C -0.0912(15) -0.1115(17) 0.1962(12) 0.152(6) Uani 1 1 d D U . . .
H37A H -0.183444 -0.088584 0.194775 0.228 Uiso 1 1 calc R U . . .
H37B H -0.072250 -0.127825 0.260856 0.228 Uiso 1 1 calc R U . . .
H37C H -0.078366 -0.184544 0.128313 0.228 Uiso 1 1 calc R U . . .
N1 N -0.0019(7) -0.0134(8) 0.2031(5) 0.0790(18) Uani 1 1 d D . . . .
O1 O 0.1839(9) 0.8633(5) 1.4010(5) 0.108(3) Uani 1 1 d . U . . .
O2 O 0.1233(4) 0.6697(3) 1.3598(3) 0.0459(8) Uani 1 1 d . . . . .
O3 O 0.0447(4) 0.3881(4) 0.9537(3) 0.0533(9) Uani 1 1 d . . . . .
O4 O 0.2008(5) 0.3867(4) 0.8403(4) 0.0665(12) Uani 1 1 d . . . . .
O5 O 0.5591(4) 0.8660(4) 1.1336(4) 0.0571(10) Uani 1 1 d . . . . .
O6 O 0.0897(3) 0.8365(3) 0.7690(3) 0.0403(7) Uani 1 1 d . . . . .
O7 O 0.2089(3) 0.7768(4) 0.6182(3) 0.0470(8) Uani 1 1 d . . . . .
O8 O 0.8118(3) 0.9025(4) 0.8324(3) 0.0469(9) Uani 1 1 d . . . . .
O9 O 0.6963(4) 0.9216(4) 0.6916(3) 0.0501(9) Uani 1 1 d . . . . .
O10 O 0.9994(3) 1.0710(3) 0.7732(3) 0.0303(6) Uani 1 1 d . . . . .
O11 O 0.9298(4) 0.8478(4) 0.5162(3) 0.0513(9) Uani 1 1 d . . . . .
O12 O 0.9815(4) 0.5716(4) 0.5264(4) 0.0525(9) Uani 1 1 d . . . . .
O13 O 0.8330(7) 0.5625(6) 0.3969(6) 0.0858(15) Uani 1 1 d . U . . .
O14 O 0.9055(4) 0.2753(3) 0.7017(3) 0.0428(8) Uani 1 1 d . . . . .
O15 O 0.7968(4) 0.0927(3) 0.5897(3) 0.0450(8) Uani 1 1 d . . . . .
O16 O 0.4383(4) 0.1183(5) 0.3092(4) 0.0598(12) Uani 1 1 d . . . . .
O17 O 0.8881(3) 0.1626(4) 0.0012(3) 0.0467(8) Uani 1 1 d . . . . .
O18 O 0.7704(3) 0.2267(4) -0.1103(3) 0.0450(8) Uani 1 1 d . . . . .
O19 O 0.2718(3) 0.1078(4) -0.1704(3) 0.0415(8) Uani 1 1 d . . . . .
O20 O 0.1742(3) 0.0894(4) -0.0283(3) 0.0397(7) Uani 1 1 d . . . . .
O21 O -0.0126(5) -0.0688(4) 0.0167(4) 0.0595(11) Uani 1 1 d . . . . .
Zn1 Zn -0.04880(5) 0.24582(5) 0.83820(4) 0.03098(13) Uani 1 1 d . . . . .
Zn2 Zn 0.86531(5) 0.97481(5) 0.64805(4) 0.02980(13) Uani 1 1 d . . . . .
Zn3 Zn 1.04934(5) 0.71805(5) 0.50802(5) 0.03247(14) Uani 1 1 d . . . . .
Zn4 Zn -0.00116(5) -0.00640(5) -0.10784(5) 0.03451(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.493(6) . ?
C1 O1 1.231(7) . ?
C1 O2 1.262(6) . ?
C2 C3 1.393(7) . ?
C2 C8 1.395(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(6) . ?
C4 C5 1.503(7) . ?
C4 C6 1.404(6) . ?
C5 O3 1.271(6) . ?
C5 O4 1.215(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(7) . ?
C7 C8 1.391(6) . ?
C7 C9 1.490(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.487(6) . ?
C9 O5 1.221(6) . ?
C10 C11 1.410(6) . ?
C10 C16 1.397(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(6) . ?
C12 C13 1.496(6) . ?
C12 C14 1.391(6) . ?
C13 O6 1.254(5) . ?
C13 O7 1.252(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(6) . ?
C15 C16 1.395(6) . ?
C15 C17 1.497(5) . ?
C16 H16 0.9300 . ?
C17 O8 1.231(6) . ?
C17 O9 1.272(6) . ?
C18 C19 1.503(7) . ?
C18 O12 1.259(7) . ?
C18 O13 1.199(8) . ?
C19 C20 1.393(7) . ?
C19 C25 1.378(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.398(6) . ?
C21 C22 1.500(6) . ?
C21 C23 1.381(7) . ?
C22 O14 1.252(6) . ?
C22 O15 1.257(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(6) . ?
C24 C25 1.400(6) . ?
C24 C26 1.483(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.501(6) . ?
C26 O16 1.218(6) . ?
C27 C28 1.388(6) . ?
C27 C34 1.415(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(6) . ?
C29 C30 1.510(6) . ?
C29 C31 1.381(6) . ?
C30 O19 1.253(6) . ?
C30 O20 1.259(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(6) . ?
C32 C33 1.495(5) . ?
C32 C34 1.384(6) . ?
C33 O17 1.236(6) . ?
C33 O18 1.272(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 N1 1.290(9) . ?
C35 O21 1.247(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 N1 1.489(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 N1 1.416(13) . ?
O2 Zn3 1.963(3) 1_456 ?
O3 Zn1 1.894(4) . ?
O6 Zn4 2.141(4) 1_566 ?
O7 Zn3 1.969(3) 1_455 ?
O8 Zn4 2.051(3) 1_666 ?
O9 Zn2 1.967(3) . ?
O10 Zn1 1.975(3) 1_665 ?
O10 Zn2 1.956(3) . ?
O10 Zn4 2.132(3) 1_666 ?
O11 Zn2 1.902(4) . ?
O11 Zn3 1.949(4) . ?
O12 Zn3 1.975(4) . ?
O14 Zn1 2.002(3) 1_655 ?
O15 Zn2 1.993(3) 1_545 ?
O17 Zn4 2.267(4) 1_655 ?
O18 Zn1 1.983(3) 1_654 ?
O20 Zn4 2.015(3) . ?
O21 Zn4 2.077(4) . ?

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 C1 C2 119.7(5) . . ?
O1 C1 O2 123.8(5) . . ?
O2 C1 C2 116.5(4) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C8 119.5(4) . . ?
C8 C2 C1 120.9(4) . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 C6 119.2(4) . . ?
C6 C4 C5 120.0(4) . . ?
O3 C5 C4 115.1(4) . . ?
O4 C5 C4 121.0(5) . . ?
O4 C5 O3 123.8(5) . . ?
C4 C6 H6 120.0 . . ?
C7 C6 C4 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C9 120.8(4) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 C9 118.8(4) . . ?
C2 C8 H8 119.9 . . ?
C7 C8 C2 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C7 119.3(4) . . ?
O5 C9 C7 120.5(4) . . ?
O5 C9 C10 120.2(4) . . ?
C11 C10 C9 122.2(4) . . ?
C16 C10 C9 118.8(4) . . ?
C16 C10 C11 118.9(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.1(4) . . ?
C11 C12 C14 119.8(4) . . ?
C14 C12 C13 119.1(4) . . ?
O6 C13 C12 120.4(4) . . ?
O7 C13 C12 115.8(4) . . ?
O7 C13 O6 123.9(4) . . ?
C12 C14 H14 119.6 . . ?
C12 C14 C15 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C17 121.9(4) . . ?
C16 C15 C14 119.2(4) . . ?
C16 C15 C17 118.8(4) . . ?
C10 C16 H16 119.6 . . ?
C15 C16 C10 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
O8 C17 C15 118.4(4) . . ?
O8 C17 O9 124.7(4) . . ?
O9 C17 C15 116.8(4) . . ?
O12 C18 C19 117.6(4) . . ?
O13 C18 C19 120.5(5) . . ?
O13 C18 O12 121.9(5) . . ?
C20 C19 C18 122.7(5) . . ?
C25 C19 C18 117.9(4) . . ?
C25 C19 C20 119.4(4) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C23 C21 C20 119.3(4) . . ?
C23 C21 C22 120.1(4) . . ?
O14 C22 C21 117.2(4) . . ?
O14 C22 O15 126.5(4) . . ?
O15 C22 C21 116.2(4) . . ?
C21 C23 H23 119.3 . . ?
C21 C23 C24 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C26 119.7(4) . . ?
C25 C24 C26 122.2(4) . . ?
C19 C25 C24 121.6(4) . . ?
C19 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C24 C26 C27 118.1(4) . . ?
O16 C26 C24 120.7(4) . . ?
O16 C26 C27 121.1(4) . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 C34 118.5(4) . . ?
C34 C27 C26 122.1(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 119.7(4) . . ?
C31 C29 C28 119.6(4) . . ?
C31 C29 C30 120.5(4) . . ?
O19 C30 C29 119.5(4) . . ?
O19 C30 O20 125.4(4) . . ?
O20 C30 C29 115.0(4) . . ?
C29 C31 H31 119.8 . . ?
C29 C31 C32 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 120.7(4) . . ?
C34 C32 C31 120.1(4) . . ?
C34 C32 C33 119.3(4) . . ?
O17 C33 C32 119.8(4) . . ?
O17 C33 O18 124.4(4) . . ?
O18 C33 C32 115.9(4) . . ?
C27 C34 H34 120.1 . . ?
C32 C34 C27 119.8(4) . . ?
C32 C34 H34 120.1 . . ?
N1 C35 H35 118.2 . . ?
O21 C35 H35 118.2 . . ?
O21 C35 N1 123.6(7) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
C35 N1 C36 118.6(8) . . ?
C35 N1 C37 123.2(8) . . ?
C37 N1 C36 118.0(9) . . ?
C1 O2 Zn3 119.3(3) . 1_456 ?
C5 O3 Zn1 118.9(3) . . ?
C13 O6 Zn4 138.2(3) . 1_566 ?
C13 O7 Zn3 122.4(3) . 1_455 ?
C17 O8 Zn4 144.5(3) . 1_666 ?
C17 O9 Zn2 117.2(3) . . ?
Zn1 O10 Zn4 113.09(14) 1_665 1_666 ?
Zn2 O10 Zn1 108.00(14) . 1_665 ?
Zn2 O10 Zn4 108.11(13) . 1_666 ?
Zn2 O11 Zn3 127.6(2) . . ?
C18 O12 Zn3 109.7(3) . . ?
C22 O14 Zn1 125.8(3) . 1_655 ?
C22 O15 Zn2 130.4(3) . 1_545 ?
C33 O17 Zn4 122.2(3) . 1_655 ?
C33 O18 Zn1 111.2(3) . 1_654 ?
C30 O20 Zn4 127.3(3) . . ?
C35 O21 Zn4 119.0(4) . . ?
O3 Zn1 O10 129.77(17) . 1_445 ?
O3 Zn1 O14 110.14(16) . 1_455 ?
O3 Zn1 O18 107.91(17) . 1_456 ?
O10 Zn1 O14 103.52(14) 1_445 1_455 ?
O10 Zn1 O18 99.11(14) 1_445 1_456 ?
O18 Zn1 O14 103.21(15) 1_456 1_455 ?
O9 Zn2 O15 101.20(16) . 1_565 ?
O10 Zn2 O9 115.37(15) . . ?
O10 Zn2 O15 105.84(14) . 1_565 ?
O11 Zn2 O9 112.24(19) . . ?
O11 Zn2 O10 117.41(16) . . ?
O11 Zn2 O15 102.12(16) . 1_565 ?
O2 Zn3 O7 104.99(16) 1_654 1_655 ?
O2 Zn3 O12 111.26(17) 1_654 . ?
O7 Zn3 O12 101.76(17) 1_655 . ?
O11 Zn3 O2 102.33(17) . 1_654 ?
O11 Zn3 O7 114.22(18) . 1_655 ?
O11 Zn3 O12 121.44(19) . . ?
O6 Zn4 O17 171.85(14) 1_544 1_455 ?
O8 Zn4 O6 89.00(15) 1_444 1_544 ?
O8 Zn4 O10 94.22(13) 1_444 1_444 ?
O8 Zn4 O17 87.41(15) 1_444 1_455 ?
O8 Zn4 O21 85.02(16) 1_444 . ?
O10 Zn4 O6 87.34(13) 1_444 1_544 ?
O10 Zn4 O17 85.64(13) 1_444 1_455 ?
O20 Zn4 O6 96.45(14) . 1_544 ?
O20 Zn4 O8 172.38(15) . 1_444 ?
O20 Zn4 O10 91.36(13) . 1_444 ?
O20 Zn4 O17 87.85(14) . 1_455 ?
O20 Zn4 O21 88.95(15) . . ?
O21 Zn4 O6 97.80(17) . 1_544 ?
O21 Zn4 O10 174.78(17) . 1_444 ?
O21 Zn4 O17 89.17(17) . 1_455 ?

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
C1 C2 C3 C4 179.6(5) . . . . ?
C1 C2 C8 C7 178.7(5) . . . . ?
C2 C1 O2 Zn3 -175.9(4) . . . 1_456 ?
C2 C3 C4 C5 -179.2(5) . . . . ?
C2 C3 C4 C6 1.5(8) . . . . ?
C3 C2 C8 C7 -1.7(8) . . . . ?
C3 C4 C5 O3 14.9(7) . . . . ?
C3 C4 C5 O4 -167.3(6) . . . . ?
C3 C4 C6 C7 -1.4(7) . . . . ?
C4 C5 O3 Zn1 172.7(3) . . . . ?
C4 C6 C7 C8 -0.2(7) . . . . ?
C4 C6 C7 C9 175.6(5) . . . . ?
C5 C4 C6 C7 179.2(5) . . . . ?
C5 O3 Zn1 O10 75.5(5) . . . 1_445 ?
C5 O3 Zn1 O14 -53.5(5) . . . 1_455 ?
C5 O3 Zn1 O18 -165.5(4) . . . 1_456 ?
C6 C4 C5 O3 -165.7(5) . . . . ?
C6 C4 C5 O4 12.1(8) . . . . ?
C6 C7 C8 C2 1.7(8) . . . . ?
C6 C7 C9 C10 42.2(7) . . . . ?
C6 C7 C9 O5 -138.1(5) . . . . ?
C7 C9 C10 C11 25.6(7) . . . . ?
C7 C9 C10 C16 -155.6(5) . . . . ?
C8 C2 C3 C4 0.0(9) . . . . ?
C8 C7 C9 C10 -141.9(5) . . . . ?
C8 C7 C9 O5 37.7(8) . . . . ?
C9 C7 C8 C2 -174.1(5) . . . . ?
C9 C10 C11 C12 -179.9(4) . . . . ?
C9 C10 C16 C15 179.7(4) . . . . ?
C10 C11 C12 C13 178.8(4) . . . . ?
C10 C11 C12 C14 0.8(7) . . . . ?
C11 C10 C16 C15 -1.5(7) . . . . ?
C11 C12 C13 O6 27.4(6) . . . . ?
C11 C12 C13 O7 -153.6(4) . . . . ?
C11 C12 C14 C15 -2.8(7) . . . . ?
C12 C13 O6 Zn4 62.7(6) . . . 1_566 ?
C12 C13 O7 Zn3 166.7(3) . . . 1_455 ?
C12 C14 C15 C16 2.7(7) . . . . ?
C12 C14 C15 C17 -174.0(4) . . . . ?
C13 C12 C14 C15 179.2(4) . . . . ?
C14 C12 C13 O6 -154.6(4) . . . . ?
C14 C12 C13 O7 24.4(6) . . . . ?
C14 C15 C16 C10 -0.5(7) . . . . ?
C14 C15 C17 O8 -175.2(5) . . . . ?
C14 C15 C17 O9 4.5(7) . . . . ?
C15 C17 O8 Zn4 -144.6(5) . . . 1_666 ?
C15 C17 O9 Zn2 177.5(3) . . . . ?
C16 C10 C11 C12 1.4(7) . . . . ?
C16 C15 C17 O8 8.2(7) . . . . ?
C16 C15 C17 O9 -172.2(5) . . . . ?
C17 C15 C16 C10 176.2(4) . . . . ?
C18 C19 C20 C21 -179.8(5) . . . . ?
C18 C19 C25 C24 178.4(5) . . . . ?
C19 C18 O12 Zn3 177.6(4) . . . . ?
C19 C20 C21 C22 -178.5(4) . . . . ?
C19 C20 C21 C23 0.9(7) . . . . ?
C20 C19 C25 C24 -1.0(8) . . . . ?
C20 C21 C22 O14 15.8(7) . . . . ?
C20 C21 C22 O15 -166.0(5) . . . . ?
C20 C21 C23 C24 0.0(7) . . . . ?
C21 C22 O14 Zn1 169.8(3) . . . 1_655 ?
C21 C22 O15 Zn2 160.8(3) . . . 1_545 ?
C21 C23 C24 C25 -1.4(7) . . . . ?
C21 C23 C24 C26 -176.4(5) . . . . ?
C22 C21 C23 C24 179.4(4) . . . . ?
C23 C21 C22 O14 -163.6(4) . . . . ?
C23 C21 C22 O15 14.7(7) . . . . ?
C23 C24 C25 C19 1.9(8) . . . . ?
C23 C24 C26 C27 -147.8(5) . . . . ?
C23 C24 C26 O16 34.7(8) . . . . ?
C24 C26 C27 C28 -158.1(5) . . . . ?
C24 C26 C27 C34 26.7(7) . . . . ?
C25 C19 C20 C21 -0.4(8) . . . . ?
C25 C24 C26 C27 37.4(7) . . . . ?
C25 C24 C26 O16 -140.1(6) . . . . ?
C26 C24 C25 C19 176.8(5) . . . . ?
C26 C27 C28 C29 179.1(5) . . . . ?
C26 C27 C34 C32 -178.6(5) . . . . ?
C27 C28 C29 C30 176.1(4) . . . . ?
C27 C28 C29 C31 0.2(8) . . . . ?
C28 C27 C34 C32 6.2(7) . . . . ?
C28 C29 C30 O19 -176.9(5) . . . . ?
C28 C29 C30 O20 0.6(7) . . . . ?
C28 C29 C31 C32 4.5(7) . . . . ?
C29 C30 O20 Zn4 -158.8(3) . . . . ?
C29 C31 C32 C33 174.9(4) . . . . ?
C29 C31 C32 C34 -3.8(7) . . . . ?
C30 C29 C31 C32 -171.4(4) . . . . ?
C31 C29 C30 O19 -1.1(7) . . . . ?
C31 C29 C30 O20 176.4(4) . . . . ?
C31 C32 C33 O17 -157.8(5) . . . . ?
C31 C32 C33 O18 21.4(7) . . . . ?
C31 C32 C34 C27 -1.7(7) . . . . ?
C32 C33 O17 Zn4 110.3(4) . . . 1_655 ?
C32 C33 O18 Zn1 177.2(3) . . . 1_654 ?
C33 C32 C34 C27 179.7(4) . . . . ?
C34 C27 C28 C29 -5.5(8) . . . . ?
C34 C32 C33 O17 20.9(7) . . . . ?
C34 C32 C33 O18 -159.9(5) . . . . ?
N1 C35 O21 Zn4 161.1(7) . . . . ?
O1 C1 C2 C3 -158.3(7) . . . . ?
O1 C1 C2 C8 21.3(10) . . . . ?
O1 C1 O2 Zn3 3.2(10) . . . 1_456 ?
O2 C1 C2 C3 20.9(9) . . . . ?
O2 C1 C2 C8 -159.5(6) . . . . ?
O4 C5 O3 Zn1 -5.0(8) . . . . ?
O5 C9 C10 C11 -154.0(5) . . . . ?
O5 C9 C10 C16 24.7(7) . . . . ?
O6 C13 O7 Zn3 -14.3(7) . . . 1_455 ?
O7 C13 O6 Zn4 -116.3(5) . . . 1_566 ?
O8 C17 O9 Zn2 -2.9(7) . . . . ?
O9 C17 O8 Zn4 35.7(10) . . . 1_666 ?
O12 C18 C19 C20 7.3(9) . . . . ?
O12 C18 C19 C25 -172.2(5) . . . . ?
O13 C18 C19 C20 -175.6(6) . . . . ?
O13 C18 C19 C25 5.0(9) . . . . ?
O13 C18 O12 Zn3 0.5(8) . . . . ?
O14 C22 O15 Zn2 -21.1(7) . . . 1_545 ?
O15 C22 O14 Zn1 -8.3(7) . . . 1_655 ?
O16 C26 C27 C28 19.4(8) . . . . ?
O16 C26 C27 C34 -155.8(6) . . . . ?
O17 C33 O18 Zn1 -3.6(6) . . . 1_654 ?
O18 C33 O17 Zn4 -68.8(6) . . . 1_655 ?
O19 C30 O20 Zn4 18.5(7) . . . . ?
O21 C35 N1 C36 176.5(10) . . . . ?
O21 C35 N1 C37 0.4(16) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.137 0.475 0.348 556 143 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61(2)
2 0.39(2)

