# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_242
_database_code_depnum_ccdc_archive 'CCDC 2191737'
loop_
_audit_author_name
_audit_author_address
'Dongxue Song' 'Shenyang University of Chemical Technology'
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H44 N6 O14 Zn2'
_chemical_formula_weight         891.49

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'

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

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

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

_cell_length_a                   16.5723(3)
_cell_length_b                   10.68317(15)
_cell_length_c                   22.7188(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.6935(18)
_cell_angle_gamma                90
_cell_volume                     4002.40(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    10377
_cell_measurement_theta_min      3.158
_cell_measurement_theta_max      67.767

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.095
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23488
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.157
_diffrn_reflns_theta_max         68.091
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7221
_reflns_number_gt                5880
_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       Xtalab
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    Olex
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    diamond
_computing_publication_material  excel
_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)+(0.0899P)²+3.6799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7221
_refine_ls_number_parameters     508
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1616
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6775(2) 0.3582(4) 0.30981(17) 0.0459(9) Uani 1 1 d . . . . .
C2 C 0.6665(2) 0.3390(4) 0.24457(16) 0.0428(9) Uani 1 1 d . . . . .
C3 C 0.6870(3) 0.2253(4) 0.21961(19) 0.0515(10) Uani 1 1 d . . . . .
H3 H 0.7102 0.1617 0.2436 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6726(3) 0.2075(4) 0.1592(2) 0.0575(11) Uani 1 1 d . . . . .
H4 H 0.6859 0.1316 0.1426 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6386(3) 0.3022(4) 0.12320(18) 0.0512(10) Uani 1 1 d . . . . .
H5 H 0.6277 0.2884 0.0828 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6205(2) 0.4177(4) 0.14700(16) 0.0411(8) Uani 1 1 d . . . . .
C7 C 0.6338(2) 0.4348(4) 0.20756(16) 0.0416(8) Uani 1 1 d . . . . .
H7 H 0.6208 0.5111 0.2239 0.050 Uiso 1 1 calc R U . . .
C8 C 0.5481(2) 0.5084(3) 0.05503(16) 0.0361(8) Uani 1 1 d . . . . .
C9 C 0.4872(2) 0.4199(3) 0.04480(16) 0.0369(8) Uani 1 1 d . . . . .
H9 H 0.4783 0.3645 0.0751 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4387(2) 0.4099(3) -0.00833(16) 0.0352(7) Uani 1 1 d . . . . .
C11 C 0.8701(2) 0.1834(3) 0.48825(18) 0.0418(9) Uani 1 1 d . . . . .
C12 C 0.5878(2) 0.2086(3) 0.45496(16) 0.0349(8) Uani 1 1 d . . . . .
C13 C 0.7112(2) 0.5504(3) 0.46637(16) 0.0360(8) Uani 1 1 d . . . . .
C14 C 0.7422(2) 0.6695(3) 0.49487(16) 0.0348(7) Uani 1 1 d . . . . .
C15 C 0.6905(2) 0.7713(3) 0.49462(16) 0.0363(8) Uani 1 1 d . . . . .
H15 H 0.6370 0.7637 0.4783 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7185(2) 0.8858(3) 0.51878(16) 0.0352(7) Uani 1 1 d . . . . .
C17 C 0.7990(2) 0.8944(3) 0.54253(17) 0.0410(8) Uani 1 1 d . . . . .
H17 H 0.8186 0.9699 0.5585 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8504(2) 0.7918(4) 0.54263(19) 0.0448(9) Uani 1 1 d . . . . .
H18 H 0.9039 0.7991 0.5590 0.054 Uiso 1 1 calc R U . . .
C19 C 0.8229(2) 0.6790(3) 0.51865(18) 0.0416(8) Uani 1 1 d . . . . .
H19 H 0.8575 0.6105 0.5184 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5386(2) 0.9012(3) 0.52792(16) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.5648 0.8338 0.5474 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5861(2) 0.9966(3) 0.50834(16) 0.0360(8) Uani 1 1 d . . . . .
C22 C 0.5454(2) 1.1000(3) 0.47979(16) 0.0350(7) Uani 1 1 d . . . . .
C23 C 0.4391(5) 0.2945(10) 0.2080(4) 0.129(3) Uani 1 1 d . . . . .
H23A H 0.4178 0.2806 0.1676 0.193 Uiso 1 1 calc R U . . .
H23B H 0.4964 0.2788 0.2121 0.193 Uiso 1 1 calc R U . . .
H23C H 0.4130 0.2390 0.2334 0.193 Uiso 1 1 calc R U . . .
C24 C 0.3882(6) 0.5057(13) 0.1794(3) 0.172(5) Uani 1 1 d . . . . .
H24A H 0.3747 0.4595 0.1435 0.259 Uiso 1 1 calc R U . . .
H24B H 0.3400 0.5421 0.1922 0.259 Uiso 1 1 calc R U . . .
H24C H 0.4260 0.5708 0.1724 0.259 Uiso 1 1 calc R U . . .
C25 C 0.4484(4) 0.4642(8) 0.2784(3) 0.0879(19) Uani 1 1 d . . . . .
H25 H 0.4411 0.5486 0.2863 0.105 Uiso 1 1 calc R U . . .
C26 C 0.4944(4) 0.8947(5) 0.3472(3) 0.093(2) Uani 1 1 d . . . . .
H26A H 0.4944 0.9839 0.3420 0.139 Uiso 1 1 calc R U . . .
H26B H 0.4590 0.8570 0.3162 0.139 Uiso 1 1 calc R U . . .
H26C H 0.4759 0.8747 0.3848 0.139 Uiso 1 1 calc R U . . .
C27 C 0.6410(5) 0.9350(6) 0.3384(4) 0.120(3) Uani 1 1 d . . . . .
H27A H 0.6196 1.0184 0.3345 0.180 Uiso 1 1 calc R U . . .
H27B H 0.6799 0.9306 0.3726 0.180 Uiso 1 1 calc R U . . .
H27C H 0.6669 0.9139 0.3038 0.180 Uiso 1 1 calc R U . . .
C28 C 0.5886(3) 0.7263(4) 0.3513(2) 0.0623(12) Uani 1 1 d . . . . .
H28 H 0.6412 0.6973 0.3495 0.075 Uiso 1 1 calc R U . . .
C29 C 0.6678(6) 0.8705(9) 0.6805(4) 0.128(3) Uani 1 1 d . . . . .
H29A H 0.6426 0.8545 0.6413 0.191 Uiso 1 1 calc R U . . .
H29B H 0.6268 0.8824 0.7069 0.191 Uiso 1 1 calc R U . . .
H29C H 0.7007 0.9444 0.6801 0.191 Uiso 1 1 calc R U . . .
C30 C 0.7184(6) 0.6648(9) 0.6583(4) 0.130(3) Uani 1 1 d . . . . .
H30A H 0.6842 0.6853 0.6230 0.194 Uiso 1 1 calc R U . . .
H30B H 0.7728 0.6514 0.6486 0.194 Uiso 1 1 calc R U . . .
H30C H 0.6988 0.5900 0.6755 0.194 Uiso 1 1 calc R U . . .
C31 C 0.7600(6) 0.7603(12) 0.7518(4) 0.135(3) Uani 1 1 d . . . . .
H31 H 0.7902 0.6878 0.7598 0.162 Uiso 1 1 calc R U . . .
C32 C -0.0128(9) 0.4938(16) 0.4201(6) 0.229(8) Uani 1 1 d . . . . .
H32A H -0.0654 0.4652 0.4285 0.343 Uiso 1 1 calc R U . . .
H32B H 0.0274 0.4643 0.4502 0.343 Uiso 1 1 calc R U . . .
H32C H -0.0122 0.5836 0.4193 0.343 Uiso 1 1 calc R U . . .
C33 C -0.0503(11) 0.3597(16) 0.3305(8) 0.252(9) Uani 1 1 d . . . . .
H33A H -0.0980 0.3477 0.3505 0.378 Uiso 1 1 calc R U . . .
H33B H -0.0653 0.3935 0.2918 0.378 Uiso 1 1 calc R U . . .
H33C H -0.0234 0.2808 0.3269 0.378 Uiso 1 1 calc R U . . .
C34 C 0.0695(12) 0.469(2) 0.3415(7) 0.229(9) Uani 1 1 d . . . . .
H34 H 0.1067 0.5262 0.3591 0.275 Uiso 1 1 calc R U . . .
N1 N 0.5906(2) 0.5192(3) 0.11153(14) 0.0477(8) Uani 1 1 d . . . . .
H1 H 0.5991 0.5933 0.1255 0.057 Uiso 1 1 calc R U . . .
N2 N 0.4240(3) 0.4232(8) 0.2242(2) 0.107(2) Uani 1 1 d . . . . .
N3 N 0.5755(3) 0.8475(4) 0.3450(2) 0.0695(11) Uani 1 1 d . . . . .
N4 N 0.67038(19) 0.9926(3) 0.51902(16) 0.0445(8) Uani 1 1 d . . . . .
H4A H 0.6949 1.0626 0.5264 0.053 Uiso 1 1 calc R U . . .
N5 N 0.7176(4) 0.7662(7) 0.6999(2) 0.0991(17) Uani 1 1 d . . . . .
N6 N 0.0045(7) 0.4468(10) 0.3643(5) 0.149(4) Uani 1 1 d . . . . .
O1 O 0.7182(2) 0.2767(3) 0.33980(13) 0.0582(8) Uani 1 1 d . . . . .
O2 O 0.64766(19) 0.4520(3) 0.33234(12) 0.0517(7) Uani 1 1 d . . . . .
O3 O 0.54683(17) 0.2850(2) 0.42325(13) 0.0505(7) Uani 1 1 d . . . . .
O4 O 0.66387(17) 0.2155(2) 0.46719(13) 0.0483(7) Uani 1 1 d . . . . .
O5 O 0.63621(16) 0.5334(2) 0.45815(12) 0.0425(6) Uani 1 1 d . . . . .
O6 O 0.76468(17) 0.4745(2) 0.45265(13) 0.0460(6) Uani 1 1 d . . . . .
O7 O 0.84199(18) 0.2154(3) 0.43583(12) 0.0502(7) Uani 1 1 d . . . . .
O8 O 0.8435(2) 0.2207(3) 0.53333(14) 0.0689(10) Uani 1 1 d . . . . .
O9 O 0.4559(2) 0.5109(4) 0.43845(16) 0.0669(9) Uani 1 1 d G . . . .
H9A H 0.4174 0.5607 0.4272 0.100 Uiso 1 1 d DG U . . .
H9B H 0.4367 0.4646 0.4641 0.100 Uiso 1 1 d DG U . . .
O10 O 0.5361(2) 0.6499(3) 0.35919(15) 0.0632(8) Uani 1 1 d . . . . .
O11 O 0.4791(2) 0.3995(4) 0.31771(15) 0.0749(10) Uani 1 1 d . . . . .
O12 O 0.0836(8) 0.413(2) 0.2949(5) 0.393(14) Uani 1 1 d . . . . .
O13 O 0.7639(6) 0.8370(9) 0.7894(3) 0.190(4) Uani 1 1 d . . . . .
O14 O 0.6780(4) 0.3401(7) 0.5938(2) 0.158(3) Uani 1 1 d . . . . .
H14A H 0.6882 0.3081 0.6280 0.237 Uiso 1 1 d R U . . .
H14B H 0.6836 0.2799 0.5701 0.237 Uiso 1 1 d R U . . .
Zn1 Zn 0.74094(3) 0.30766(4) 0.42443(2) 0.03531(15) Uani 1 1 d . . . . .
Zn2 Zn 0.55359(3) 0.46523(4) 0.38998(2) 0.04119(17) Uani 1 1 d 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 O2 1.249(5) . ?
C1 O1 1.260(5) . ?
C1 C2 1.489(5) . ?
C2 C3 1.397(6) . ?
C2 C7 1.399(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 N1 1.410(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(5) . ?
C8 N1 1.407(5) . ?
C8 C10 1.408(5) 3_665 ?
C9 C10 1.386(5) . ?
C9 H9 0.9300 . ?
C10 C8 1.408(5) 3_665 ?
C10 C11 1.508(5) 4_565 ?
C11 O8 1.222(5) . ?
C11 O7 1.282(5) . ?
C11 C10 1.508(5) 4_666 ?
C12 O3 1.245(4) . ?
C12 O4 1.265(4) . ?
C12 C22 1.496(5) 1_545 ?
C13 O5 1.251(4) . ?
C13 O6 1.263(4) . ?
C13 C14 1.496(5) . ?
C14 C15 1.385(5) . ?
C14 C19 1.394(5) . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 N4 1.392(4) . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C22 1.385(5) 3_676 ?
C20 C21 1.388(5) . ?
C20 H20 0.9300 . ?
C21 N4 1.395(5) . ?
C21 C22 1.417(5) . ?
C22 C20 1.385(5) 3_676 ?
C22 C12 1.496(5) 1_565 ?
C23 N2 1.452(11) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N2 1.430(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O11 1.202(7) . ?
C25 N2 1.330(8) . ?
C25 H25 0.9300 . ?
C26 N3 1.441(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N3 1.452(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O10 1.220(6) . ?
C28 N3 1.318(6) . ?
C28 H28 0.9300 . ?
C29 N5 1.430(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N5 1.440(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O13 1.181(12) . ?
C31 N5 1.312(10) . ?
C31 H31 0.9300 . ?
C32 N6 1.420(15) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N6 1.463(17) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O12 1.26(2) . ?
C34 N6 1.263(18) . ?
C34 H34 0.9300 . ?
N1 H1 0.8600 . ?
N4 H4A 0.8600 . ?
O1 Zn1 1.951(3) . ?
O2 Zn2 2.138(3) . ?
O3 Zn2 2.076(3) . ?
O4 Zn1 1.947(3) . ?
O5 Zn2 2.094(3) . ?
O6 Zn1 1.921(2) . ?
O7 Zn1 1.938(3) . ?
O9 Zn2 2.104(3) . ?
O9 H9A 0.8499 . ?
O9 H9B 0.8500 . ?
O10 Zn2 2.104(3) . ?
O11 Zn2 2.077(3) . ?
O14 H14A 0.8502 . ?
O14 H14B 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 C1 O1 123.1(4) . . ?
O2 C1 C2 120.3(3) . . ?
O1 C1 C2 116.7(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.9(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 N1 118.6(3) . . ?
C5 C6 N1 122.4(3) . . ?
C6 C7 C2 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 N1 120.0(3) . . ?
C9 C8 C10 117.5(3) . 3_665 ?
N1 C8 C10 122.4(3) . 3_665 ?
C8 C9 C10 123.2(3) . . ?
C8 C9 H9 118.4 . . ?
C10 C9 H9 118.4 . . ?
C9 C10 C8 119.3(3) . 3_665 ?
C9 C10 C11 117.7(3) . 4_565 ?
C8 C10 C11 122.9(3) 3_665 4_565 ?
O8 C11 O7 124.3(4) . . ?
O8 C11 C10 120.4(3) . 4_666 ?
O7 C11 C10 115.3(3) . 4_666 ?
O3 C12 O4 124.3(3) . . ?
O3 C12 C22 118.4(3) . 1_545 ?
O4 C12 C22 117.3(3) . 1_545 ?
O5 C13 O6 125.5(3) . . ?
O5 C13 C14 118.8(3) . . ?
O6 C13 C14 115.7(3) . . ?
C15 C14 C19 120.9(3) . . ?
C15 C14 C13 118.7(3) . . ?
C19 C14 C13 120.3(3) . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 N4 118.1(3) . . ?
C17 C16 C15 118.5(3) . . ?
N4 C16 C15 123.4(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 118.8(3) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
C22 C20 C21 124.1(3) 3_676 . ?
C22 C20 H20 118.0 3_676 . ?
C21 C20 H20 118.0 . . ?
C20 C21 N4 120.8(3) . . ?
C20 C21 C22 117.4(3) . . ?
N4 C21 C22 121.8(3) . . ?
C20 C22 C21 118.5(3) 3_676 . ?
C20 C22 C12 117.6(3) 3_676 1_565 ?
C21 C22 C12 123.8(3) . 1_565 ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O11 C25 N2 124.4(8) . . ?
O11 C25 H25 117.8 . . ?
N2 C25 H25 117.8 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O10 C28 N3 124.1(5) . . ?
O10 C28 H28 118.0 . . ?
N3 C28 H28 118.0 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 N5 127.0(12) . . ?
O13 C31 H31 116.5 . . ?
N5 C31 H31 116.5 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C34 N6 120(2) . . ?
O12 C34 H34 120.2 . . ?
N6 C34 H34 120.2 . . ?
C8 N1 C6 125.0(3) . . ?
C8 N1 H1 117.5 . . ?
C6 N1 H1 117.5 . . ?
C25 N2 C24 121.5(9) . . ?
C25 N2 C23 120.2(7) . . ?
C24 N2 C23 118.2(7) . . ?
C28 N3 C26 119.0(5) . . ?
C28 N3 C27 121.8(5) . . ?
C26 N3 C27 119.2(5) . . ?
C16 N4 C21 126.1(3) . . ?
C16 N4 H4A 117.0 . . ?
C21 N4 H4A 117.0 . . ?
C31 N5 C30 121.0(9) . . ?
C31 N5 C29 123.8(9) . . ?
C30 N5 C29 115.2(7) . . ?
C34 N6 C32 123.7(16) . . ?
C34 N6 C33 114.5(15) . . ?
C32 N6 C33 121.6(13) . . ?
C1 O1 Zn1 117.2(3) . . ?
C1 O2 Zn2 130.3(3) . . ?
C12 O3 Zn2 140.6(2) . . ?
C12 O4 Zn1 127.5(2) . . ?
C13 O5 Zn2 136.7(2) . . ?
C13 O6 Zn1 123.5(2) . . ?
C11 O7 Zn1 119.3(3) . . ?
Zn2 O9 H9A 125.5 . . ?
Zn2 O9 H9B 125.7 . . ?
H9A O9 H9B 104.5 . . ?
C28 O10 Zn2 126.9(3) . . ?
C25 O11 Zn2 124.6(5) . . ?
H14A O14 H14B 104.5 . . ?
O6 Zn1 O7 106.34(12) . . ?
O6 Zn1 O4 115.16(13) . . ?
O7 Zn1 O4 106.09(12) . . ?
O6 Zn1 O1 119.95(13) . . ?
O7 Zn1 O1 97.19(13) . . ?
O4 Zn1 O1 109.52(14) . . ?
O11 Zn2 O3 85.68(13) . . ?
O11 Zn2 O5 175.27(14) . . ?
O3 Zn2 O5 96.23(11) . . ?
O11 Zn2 O10 90.17(15) . . ?
O3 Zn2 O10 168.66(13) . . ?
O5 Zn2 O10 88.74(12) . . ?
O11 Zn2 O9 93.68(16) . . ?
O3 Zn2 O9 87.27(13) . . ?
O5 Zn2 O9 90.74(14) . . ?
O10 Zn2 O9 82.46(14) . . ?
O11 Zn2 O2 84.60(14) . . ?
O3 Zn2 O2 103.34(12) . . ?
O5 Zn2 O2 90.74(11) . . ?
O10 Zn2 O2 86.74(12) . . ?
O9 Zn2 O2 169.05(12) . . ?

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
O2 C1 C2 C3 -168.8(4) . . . . ?
O1 C1 C2 C3 11.7(6) . . . . ?
O2 C1 C2 C7 9.9(6) . . . . ?
O1 C1 C2 C7 -169.6(4) . . . . ?
C7 C2 C3 C4 -1.8(7) . . . . ?
C1 C2 C3 C4 176.9(4) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C6 1.9(8) . . . . ?
C4 C5 C6 C7 -2.8(7) . . . . ?
C4 C5 C6 N1 175.8(4) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
N1 C6 C7 C2 -177.3(4) . . . . ?
C3 C2 C7 C6 0.9(6) . . . . ?
C1 C2 C7 C6 -177.8(4) . . . . ?
N1 C8 C9 C10 175.1(4) . . . . ?
C10 C8 C9 C10 -1.0(6) 3_665 . . . ?
C8 C9 C10 C8 1.0(6) . . . 3_665 ?
C8 C9 C10 C11 -174.9(4) . . . 4_565 ?
O5 C13 C14 C15 -19.7(5) . . . . ?
O6 C13 C14 C15 160.4(3) . . . . ?
O5 C13 C14 C19 163.3(4) . . . . ?
O6 C13 C14 C19 -16.6(5) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C14 C15 C16 N4 178.7(4) . . . . ?
N4 C16 C17 C18 -178.8(4) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 0.6(6) . . . . ?
C17 C18 C19 C14 -0.7(6) . . . . ?
C15 C14 C19 C18 0.6(6) . . . . ?
C13 C14 C19 C18 177.6(4) . . . . ?
C22 C20 C21 N4 178.5(4) 3_676 . . . ?
C22 C20 C21 C22 1.3(6) 3_676 . . . ?
C20 C21 C22 C20 -1.2(6) . . . 3_676 ?
N4 C21 C22 C20 -178.4(3) . . . 3_676 ?
C20 C21 C22 C12 -178.5(3) . . . 1_565 ?
N4 C21 C22 C12 4.4(6) . . . 1_565 ?
C9 C8 N1 C6 44.4(6) . . . . ?
C10 C8 N1 C6 -139.7(4) 3_665 . . . ?
C7 C6 N1 C8 -156.5(4) . . . . ?
C5 C6 N1 C8 24.9(6) . . . . ?
O11 C25 N2 C24 -179.7(7) . . . . ?
O11 C25 N2 C23 -4.5(10) . . . . ?
O10 C28 N3 C26 -0.4(8) . . . . ?
O10 C28 N3 C27 177.1(6) . . . . ?
C17 C16 N4 C21 -166.5(4) . . . . ?
C15 C16 N4 C21 15.2(6) . . . . ?
C20 C21 N4 C16 36.4(6) . . . . ?
C22 C21 N4 C16 -146.6(4) . . . . ?
O13 C31 N5 C30 -179.8(10) . . . . ?
O13 C31 N5 C29 0.0(16) . . . . ?
O12 C34 N6 C32 172.5(15) . . . . ?
O12 C34 N6 C33 -3(2) . . . . ?
O2 C1 O1 Zn1 -4.5(6) . . . . ?
C2 C1 O1 Zn1 174.9(3) . . . . ?
O1 C1 O2 Zn2 -66.6(6) . . . . ?
C2 C1 O2 Zn2 114.0(4) . . . . ?
O4 C12 O3 Zn2 -18.2(7) . . . . ?
C22 C12 O3 Zn2 162.8(3) 1_545 . . . ?
O3 C12 O4 Zn1 -20.2(5) . . . . ?
C22 C12 O4 Zn1 158.9(3) 1_545 . . . ?
O6 C13 O5 Zn2 -43.4(6) . . . . ?
C14 C13 O5 Zn2 136.7(3) . . . . ?
O5 C13 O6 Zn1 -7.6(5) . . . . ?
C14 C13 O6 Zn1 172.3(2) . . . . ?
O8 C11 O7 Zn1 -10.0(6) . . . . ?
C10 C11 O7 Zn1 167.8(2) 4_666 . . . ?
N3 C28 O10 Zn2 -163.9(4) . . . . ?
N2 C25 O11 Zn2 156.7(5) . . . . ?

_refine_diff_density_max         0.691
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_2022-9-5-a6-3_auto_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2191738'
loop_
_audit_author_name
_audit_author_address
'Dongxue Song' 'Shenyang University of Chemical Technology'
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H44 N6 O21 Zn4'
_chemical_formula_sum            'C74 H100 N14 O29 Zn4'
_chemical_formula_weight         1911.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
_chemical_oxdiff_usercomment     'Zn C H O N'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4312(3)
_cell_length_b                   21.5199(3)
_cell_length_c                   25.8251(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.529(2)
_cell_angle_gamma                90
_cell_volume                     9653.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21036
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      67.9790
_cell_measurement_theta_min      2.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52056
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        62.993
_diffrn_reflns_theta_max         62.993
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00  91.00   0.50    1.18    --   42.10  68.00   6.00   72
  2  ω     20.00  51.00   0.50    1.18    --   42.10  68.00   6.00   62
  3  ω     47.00  75.00   0.50    4.73    --   94.70 -68.00-126.00   56
  4  ω     71.00 182.00   0.50    4.73    --   94.70  68.00   6.00  222
  5  ω    106.00 132.00   0.50    1.18    --   42.10  82.00  90.00   52
  6  ω     24.00 132.00   0.50    1.18    --   42.10  77.00  30.00  216
  7  ω     24.00  64.00   0.50    1.18    --   42.10 -77.00 -60.00   80
  8  ω     60.00 117.00   0.50    1.18    --   42.10  77.00 120.00  114
  9  ω     21.00  59.00   0.50    1.18    --   42.10 -32.00-120.00   76
 10  ω     13.00  45.00   0.50    1.18    --   42.10 -68.00-126.00   64
 11  ω    107.00 132.00   0.50    1.18    --   42.10  68.00   6.00   50
 12  ω    -46.00  42.00   0.50    1.18    --   42.10 -65.00 150.00  176
 13  ω     22.00  47.00   0.50    1.18    --   42.10  77.00 120.00   50
 14  ω    -31.00   8.00   0.50    1.18    --   42.10 -77.00 -60.00   78
 15  ω    -36.00 -11.00   0.50    1.18    --   42.10 -32.00-120.00   50
 16  ω     67.00  94.00   0.50    1.18    --   42.10  82.00  90.00   54
 17  ω    -35.00  55.00   0.50    1.18    --   42.10 -77.00 150.00  180
 18  ω     58.00  83.00   0.50    1.18    --   42.10  65.00-150.00   50
 19  ω     43.00 119.00   0.50    4.73    --   94.70 -68.00 -90.00  152
 20  ω      5.00  37.00   0.50    4.73    --   94.70 -68.00 -90.00   64
 21  ω     70.00 120.00   0.50    4.73    --   94.70  68.00 -30.00  100
 22  ω     12.00 125.00   0.50    4.73    --   94.70 -50.00  90.00  226
 23  ω      5.00 109.00   0.50    4.73    --   94.70 -82.00  60.00  208
 24  ω    106.00 132.00   0.50    4.73    --   94.70  68.00  90.00   52
 25  ω     71.00  96.00   0.50    4.73    --   94.70  68.00  90.00   50
 26  ω     60.00 144.00   0.50    4.73    --   94.70  33.00  90.00  168
 27  ω    102.00 184.00   0.50    4.73    --   94.70 -17.00 150.00  164
 28  ω     67.00  93.00   0.50    4.73    --   94.70 -17.00 150.00   52
 29  ω    150.00 175.00   0.50    4.73    --   94.70  33.00 150.00   50
 30  ω     27.00  52.00   0.50    4.73    --   94.70 -17.00 150.00   50
 31  ω     85.00 110.00   0.50    4.73    --   94.70  33.00 150.00   50
 32  ω     42.00 116.00   0.50    4.73    --   94.70 -33.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Pro II AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0294024000
_diffrn_orient_matrix_UB_12      0.0278446000
_diffrn_orient_matrix_UB_13      -0.0582510000
_diffrn_orient_matrix_UB_21      0.0483447000
_diffrn_orient_matrix_UB_22      -0.0475675000
_diffrn_orient_matrix_UB_23      -0.0189664000
_diffrn_orient_matrix_UB_31      -0.0683743000
_diffrn_orient_matrix_UB_32      -0.0456453000
_diffrn_orient_matrix_UB_33      -0.0157613000
_diffrn_oxdiff_digest_frames     
;
018c0e10d13f98e689cd9f6b60ffdf7a1e000283e8f
;
_diffrn_oxdiff_digest_hkl        
;
01ece8368d92cb8c3078cf17cf8be0ff20928d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11556
_reflns_number_total             15168
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.493
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         15168
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0968
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1895P)²+7.6376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C48-N5
 1.45 with sigma of 0.01
 N5-C49
 1.45 with sigma of 0.01
 N5-C50
 1.45 with sigma of 0.01
 C50-C49
 2.51 with sigma of 0.01
 H20B-O20
 0.85 with sigma of 0.01
 O20-H20A
 0.85 with sigma of 0.01
 O21-H21B
 0.85 with sigma of 0.01
 O21-H21A
 0.85 with sigma of 0.01
 H20B-H20A
 1.39 with sigma of 0.01
 H21A-H21B
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C50 \\sim C48 \\sim O17 \\sim N5 \\sim C49: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4.a Riding coordinates:
 N1(H1), O20(H20A), O20(H20B), O21(H21A), O21(H21B)
4.b Rotating group:
 O19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C17(H17), C18(H18), C29(H29), C4(H4), C21(H21), C22(H22),
 C10(H10), N4(H4A), C26(H26), C13(H13), C9(H9), N3(H3), C42(H42), C14(H14),
 C35(H35), C36(H36), C40(H40), C43(H43), C33(H33), C32(H32), C39(H39), C45(H45),
  C48(H48)
4.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn2 Zn 0.46753(4) -0.13541(3) 0.65999(3) 0.0425(2) Uani 1 1 d . . . . .
Zn3 Zn 1.04335(4) 0.08309(3) 0.82287(3) 0.0480(2) Uani 1 1 d . . . . .
Zn1 Zn 0.21390(4) 0.17273(3) 0.87347(4) 0.0567(2) Uani 1 1 d . . . . .
Zn4 Zn 0.70393(5) 0.29442(4) 0.90378(4) 0.0643(3) Uani 1 1 d . . . . .
O11 O 0.9352(2) 0.0240(2) 0.72269(17) 0.0602(10) Uani 1 1 d . . . . .
O2 O 0.1090(2) 0.05116(18) 0.78407(18) 0.0566(10) Uani 1 1 d . . . . .
O1 O 0.2212(2) 0.08846(17) 0.83735(18) 0.0553(10) Uani 1 1 d . . . . .
O10 O 0.5781(2) -0.0751(2) 0.76194(19) 0.0657(11) Uani 1 1 d . . . . .
O3 O 0.4085(2) -0.1001(2) 0.7017(2) 0.0683(12) Uani 1 1 d . . . . .
O12 O 0.9544(3) 0.0298(3) 0.8114(2) 0.0776(14) Uani 1 1 d . . . . .
O9 O 0.5703(2) -0.1025(2) 0.67752(19) 0.0682(12) Uani 1 1 d . . . . .
O8 O 0.5184(3) 0.2771(2) 0.8297(2) 0.0805(15) Uani 1 1 d . . . . .
O16 O 0.8287(4) -0.1415(2) 1.0682(2) 0.0862(15) Uani 1 1 d . . . . .
O5 O 0.0024(3) -0.3371(2) 0.6955(2) 0.0798(14) Uani 1 1 d . . . . .
N1 N 0.1036(3) -0.0533(2) 0.7293(3) 0.0628(14) Uani 1 1 d . . . . .
H1 H 0.088946 -0.033754 0.754086 0.075 Uiso 1 1 d R . . . .
O4 O 0.2965(3) -0.1396(2) 0.6534(2) 0.0817(15) Uani 1 1 d . . . . .
N2 N 0.4166(2) 0.0007(2) 0.7637(2) 0.0545(12) Uani 1 1 d . . . . .
H2 H 0.446159 -0.029423 0.759030 0.065 Uiso 1 1 calc R . . . .
O7 O 0.6347(3) 0.2343(2) 0.8540(3) 0.0868(16) Uani 1 1 d . . . . .
O6 O -0.1132(3) -0.2941(3) 0.6786(3) 0.0954(19) Uani 1 1 d . . . . .
O15 O 0.9119(3) -0.0640(3) 1.1013(2) 0.0914(16) Uani 1 1 d . . . . .
O17 O 0.2626(4) 0.2136(3) 0.8193(4) 0.1104(18) Uani 1 1 d . U . . .
C2 C 0.2203(3) 0.0087(2) 0.7738(2) 0.0461(12) Uani 1 1 d . . . . .
C1 C 0.1808(3) 0.0526(2) 0.8013(2) 0.0454(12) Uani 1 1 d . . . . .
C19 C 0.5252(3) 0.1727(2) 0.8114(3) 0.0550(14) Uani 1 1 d . . . . .
C5 C 0.3009(3) -0.0639(2) 0.7209(3) 0.0477(13) Uani 1 1 d . . . . .
C16 C 0.4505(3) 0.0582(2) 0.7778(2) 0.0472(12) Uani 1 1 d . . . . .
C15 C 0.3384(3) -0.1046(2) 0.6908(3) 0.0494(13) Uani 1 1 d . . . . .
C3 C 0.1820(3) -0.0406(2) 0.7395(3) 0.0537(14) Uani 1 1 d . . . . .
C7 C 0.2973(3) 0.0197(2) 0.7819(3) 0.0495(13) Uani 1 1 d . . . . .
H7 H 0.322667 0.051930 0.806392 0.059 Uiso 1 1 calc R . . . .
C17 C 0.4095(3) 0.1139(3) 0.7688(3) 0.0567(15) Uani 1 1 d . . . . .
H17 H 0.355351 0.113364 0.750609 0.068 Uiso 1 1 calc R . . . .
C18 C 0.4456(3) 0.1690(3) 0.7858(3) 0.0560(14) Uani 1 1 d . . . . .
H18 H 0.415899 0.205994 0.780068 0.067 Uiso 1 1 calc R . . . .
C6 C 0.3393(3) -0.0144(2) 0.7559(2) 0.0470(12) Uani 1 1 d . . . . .
C23 C 0.6044(3) -0.0779(3) 0.7243(3) 0.0536(14) Uani 1 1 d . . . . .
C41 C 0.8572(4) -0.0749(3) 1.0063(3) 0.0680(17) Uani 1 1 d . . . . .
C25 C 0.7135(3) -0.0436(3) 0.6895(3) 0.0567(14) Uani 1 1 d . . . . .
C44 C 0.8664(4) -0.0949(3) 1.0626(3) 0.0626(15) Uani 1 1 d . . . . .
O13 O 0.6798(4) 0.1455(3) 0.4545(2) 0.1028(18) Uani 1 1 d . . . . .
C29 C 0.7322(3) -0.0413(3) 0.7870(2) 0.0533(13) Uani 1 1 d . . . . .
H29 H 0.712407 -0.046745 0.816263 0.064 Uiso 1 1 calc R . . . .
C30 C 0.9143(3) 0.0154(3) 0.7620(3) 0.0548(14) Uani 1 1 d . . . . .
C4 C 0.2244(3) -0.0754(2) 0.7141(3) 0.0530(14) Uani 1 1 d . . . . .
H4 H 0.199486 -0.108732 0.690899 0.064 Uiso 1 1 calc R . . . .
C20 C 0.5622(4) 0.2325(3) 0.8332(3) 0.0619(16) Uani 1 1 d . . . . .
C11 C -0.0042(3) -0.2283(3) 0.7035(3) 0.0610(16) Uani 1 1 d . . . . .
C24 C 0.6848(3) -0.0534(3) 0.7335(2) 0.0522(13) Uani 1 1 d . . . . .
C21 C 0.5675(3) 0.1186(3) 0.8177(3) 0.0608(16) Uani 1 1 d . . . . .
H21 H 0.621984 0.120148 0.833732 0.073 Uiso 1 1 calc R . . . .
C22 C 0.5312(3) 0.0618(3) 0.8009(3) 0.0570(15) Uani 1 1 d . . . . .
H22 H 0.561201 0.025109 0.805003 0.068 Uiso 1 1 calc R . . . .
C10 C -0.0453(3) -0.1743(3) 0.6908(3) 0.0634(17) Uani 1 1 d . . . . .
H10 H -0.099823 -0.176232 0.675755 0.076 Uiso 1 1 calc R . . . .
C8 C 0.0704(3) -0.1125(3) 0.7211(3) 0.0595(16) Uani 1 1 d . . . . .
O14 O 0.5698(3) 0.1000(3) 0.4129(3) 0.104(2) Uani 1 1 d . . . . .
O19 O 0.3231(3) 0.1538(3) 0.9291(3) 0.112(2) Uani 1 1 d . . . . .
H19A H 0.362213 0.135378 0.922024 0.169 Uiso 1 1 d GR . . . .
H19B H 0.341530 0.161752 0.965165 0.169 Uiso 1 1 d GR . . . .
C28 C 0.8076(3) -0.0215(3) 0.7986(3) 0.0593(15) Uani 1 1 d . . . . .
N4 N 0.6698(4) -0.0543(3) 0.6347(3) 0.0858(18) Uani 1 1 d . . . . .
H4A H 0.644938 -0.089845 0.626994 0.103 Uiso 1 1 calc R . . . .
C27 C 0.8353(3) -0.0116(3) 0.7537(3) 0.0560(14) Uani 1 1 d . . . . .
C26 C 0.7875(3) -0.0237(3) 0.7012(3) 0.0590(15) Uani 1 1 d . . . . .
H26 H 0.806829 -0.017959 0.671703 0.071 Uiso 1 1 calc R . . . .
C13 C 0.0754(4) -0.2240(3) 0.7265(3) 0.0706(19) Uani 1 1 d . . . . .
H13 H 0.104887 -0.261143 0.735485 0.085 Uiso 1 1 calc R . . . .
C9 C -0.0096(3) -0.1173(3) 0.6992(3) 0.0614(16) Uani 1 1 d . . . . .
H9 H -0.039920 -0.080571 0.690046 0.074 Uiso 1 1 calc R . . . .
O18 O 0.2196(4) 0.2631(3) 0.9112(3) 0.1023(19) Uani 1 1 d . . . . .
N3 N 0.8513(4) -0.0079(4) 0.8521(3) 0.105(3) Uani 1 1 d . . . . .
H3 H 0.886602 0.020731 0.855323 0.126 Uiso 1 1 calc R . . . .
C34 C 0.6395(4) 0.0668(4) 0.5011(3) 0.0728(18) Uani 1 1 d . . . . .
C42 C 0.8134(4) -0.1039(4) 0.9600(3) 0.0761(19) Uani 1 1 d . . . . .
H42 H 0.785672 -0.140095 0.963062 0.091 Uiso 1 1 calc R . . . .
C14 C 0.1128(4) -0.1678(3) 0.7367(3) 0.0692(18) Uani 1 1 d . . . . .
H14 H 0.166996 -0.166289 0.754168 0.083 Uiso 1 1 calc R . . . .
C37 C 0.6271(5) 0.1073(4) 0.4506(3) 0.0693(17) Uani 1 1 d . . . . .
C12 C -0.0426(4) -0.2912(3) 0.6915(3) 0.0687(19) Uani 1 1 d . . . . .
C35 C 0.6921(5) 0.0798(4) 0.5484(3) 0.080(2) Uani 1 1 d . . . . .
H35 H 0.722193 0.116374 0.552032 0.096 Uiso 1 1 calc R . . . .
C36 C 0.7043(5) 0.0404(4) 0.5934(3) 0.079(2) Uani 1 1 d . . . . .
H36 H 0.743013 0.050746 0.627139 0.095 Uiso 1 1 calc R . . . .
C40 C 0.9008(5) -0.0202(5) 0.9996(4) 0.102(3) Uani 1 1 d . . . . .
H40 H 0.934301 0.000533 1.030981 0.122 Uiso 1 1 calc R . . . .
C43 C 0.8076(6) -0.0821(4) 0.9077(3) 0.089(2) Uani 1 1 d . . . . .
H43 H 0.774446 -0.102509 0.875938 0.107 Uiso 1 1 calc R . . . .
C31 C 0.6618(4) -0.0132(4) 0.5901(3) 0.0673(17) Uani 1 1 d . . . . .
N6 N 0.2078(6) 0.3274(4) 0.9748(4) 0.127(3) Uani 1 1 d . . . . .
C33 C 0.5940(4) 0.0143(4) 0.4970(3) 0.087(2) Uani 1 1 d . . . . .
H33 H 0.554086 0.005575 0.463407 0.104 Uiso 1 1 calc R . . . .
C38 C 0.8499(5) -0.0313(5) 0.9021(3) 0.092(3) Uani 1 1 d . . . . .
C32 C 0.6064(5) -0.0255(4) 0.5416(3) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.575618 -0.061730 0.537851 0.106 Uiso 1 1 calc R . . . .
O20 O 0.8095(4) 0.2717(5) 0.9120(4) 0.162(3) Uani 1 1 d D U . . .
H20A H 0.842980 0.307115 0.927350 0.243 Uiso 1 1 d DR . . . .
H20B H 0.845260 0.242295 0.925290 0.243 Uiso 1 1 d DR . . . .
O21 O 0.7051(6) 0.2296(4) 0.9653(3) 0.160(4) Uani 1 1 d D . . . .
H21A H 0.708854 0.241810 0.997655 0.240 Uiso 1 1 d DR . . . .
H21B H 0.693264 0.191130 0.962405 0.240 Uiso 1 1 d DR . . . .
C39 C 0.8932(5) 0.0008(5) 0.9484(4) 0.102(3) Uani 1 1 d . . . . .
H39 H 0.918090 0.038262 0.944406 0.122 Uiso 1 1 calc R . . . .
C45 C 0.2103(7) 0.2726(4) 0.9534(5) 0.108(3) Uani 1 1 d . . . . .
H45 H 0.204100 0.237465 0.973788 0.130 Uiso 1 1 calc R . . . .
C47 C 0.2124(9) 0.3835(5) 0.9453(7) 0.165(6) Uani 1 1 d . . . . .
H47A H 0.161994 0.403934 0.932705 0.247 Uiso 1 1 calc GR . . . .
H47B H 0.227900 0.373072 0.913594 0.247 Uiso 1 1 calc GR . . . .
H47C H 0.250516 0.411633 0.969745 0.247 Uiso 1 1 calc GR . . . .
C46 C 0.1935(11) 0.3331(9) 1.0293(7) 0.186(6) Uani 1 1 d . U . . .
H46A H 0.234375 0.358227 1.054765 0.279 Uiso 1 1 calc GR . . . .
H46B H 0.193298 0.291664 1.044980 0.279 Uiso 1 1 calc GR . . . .
H46C H 0.143615 0.353178 1.023345 0.279 Uiso 1 1 calc GR . . . .
N5 N 0.2464(6) 0.2387(5) 0.7306(4) 0.147(3) Uani 1 1 d D U . . .
C49 C 0.2843(8) 0.2974(5) 0.7436(6) 0.154(3) Uani 1 1 d D U . . .
H49A H 0.316280 0.298097 0.782499 0.231 Uiso 1 1 calc GR . . . .
H49B H 0.245744 0.330608 0.736428 0.231 Uiso 1 1 calc GR . . . .
H49C H 0.316846 0.303928 0.720858 0.231 Uiso 1 1 calc GR . . . .
C48 C 0.2377(8) 0.2002(6) 0.7732(6) 0.140(3) Uani 1 1 d D U . . .
H48 H 0.210548 0.162153 0.763376 0.169 Uiso 1 1 calc R . . . .
C50 C 0.2317(8) 0.2087(6) 0.6777(5) 0.159(3) Uani 1 1 d D U . . .
H50A H 0.272922 0.219152 0.663156 0.238 Uiso 1 1 calc GR . . . .
H50B H 0.182276 0.223055 0.652106 0.238 Uiso 1 1 calc GR . . . .
H50C H 0.229986 0.163537 0.682207 0.238 Uiso 1 1 calc GR . . . .


_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
Zn2 O3 1.924(4) . ?
Zn2 O9 1.930(4) . ?
Zn2 O8 1.908(4) 2_646 ?
Zn2 O14 1.932(6) 3_656 ?
Zn3 O2 1.936(4) 1_655 ?
Zn3 O12 1.942(4) . ?
Zn3 O5 1.902(4) 2_656 ?
Zn3 O15 1.898(6) 3_757 ?
Zn1 O1 2.064(4) . ?
Zn1 O16 2.032(5) 3_657 ?
Zn1 O6 2.023(5) 2_556 ?
Zn1 O17 2.092(7) . ?
Zn1 O19 2.085(6) . ?
Zn1 O18 2.162(6) . ?
Zn4 O4 2.047(5) 2_656 ?
Zn4 O7 1.964(5) . ?
Zn4 O13 1.993(6) 4_566 ?
Zn4 O20 1.947(7) . ?
Zn4 O21 2.108(8) . ?
O11 C30 1.216(7) . ?
O2 C1 1.248(6) . ?
O1 C1 1.247(7) . ?
O10 C23 1.223(8) . ?
O3 C15 1.232(6) . ?
O12 C30 1.279(8) . ?
O9 C23 1.276(7) . ?
O8 C20 1.238(8) . ?
O16 C44 1.256(8) . ?
O5 C12 1.273(9) . ?
N1 H1 0.8804 . ?
N1 C3 1.407(7) . ?
N1 C8 1.398(7) . ?
O4 C15 1.263(7) . ?
N2 H2 0.8800 . ?
N2 C16 1.378(7) . ?
N2 C6 1.410(6) . ?
O7 C20 1.264(8) . ?
O6 C12 1.233(8) . ?
O15 C44 1.258(8) . ?
O17 C48 1.160(14) . ?
C2 C1 1.506(7) . ?
C2 C3 1.411(8) . ?
C2 C7 1.384(7) . ?
C19 C18 1.395(8) . ?
C19 C20 1.477(8) . ?
C19 C21 1.380(8) . ?
C5 C15 1.487(8) . ?
C5 C6 1.422(7) . ?
C5 C4 1.383(7) . ?
C16 C17 1.395(8) . ?
C16 C22 1.408(8) . ?
C3 C4 1.394(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.391(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(8) . ?
C18 H18 0.9500 . ?
C23 C24 1.515(8) . ?
C41 C44 1.472(9) . ?
C41 C42 1.350(10) . ?
C41 C40 1.469(11) . ?
C25 C24 1.421(8) . ?
C25 N4 1.393(9) . ?
C25 C26 1.364(8) . ?
O13 C37 1.251(9) . ?
C29 H29 0.9500 . ?
C29 C24 1.389(8) . ?
C29 C28 1.388(8) . ?
C30 C27 1.514(8) . ?
C4 H4 0.9500 . ?
C11 C10 1.365(10) . ?
C11 C13 1.390(9) . ?
C11 C12 1.510(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(8) . ?
C22 H22 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.375(9) . ?
C8 C9 1.397(8) . ?
C8 C14 1.406(9) . ?
O14 C37 1.183(9) . ?
O19 H19A 0.8937 . ?
O19 H19B 0.8943 . ?
C28 C27 1.432(8) . ?
C28 N3 1.378(9) . ?
N4 H4A 0.8800 . ?
N4 C31 1.420(9) . ?
C27 C26 1.372(9) . ?
C26 H26 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.373(8) . ?
C9 H9 0.9500 . ?
O18 C45 1.178(12) . ?
N3 H3 0.8800 . ?
N3 C38 1.393(10) . ?
C34 C37 1.521(10) . ?
C34 C35 1.310(10) . ?
C34 C33 1.389(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(10) . ?
C14 H14 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.393(10) . ?
C36 H36 0.9500 . ?
C36 C31 1.382(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.359(12) . ?
C43 H43 0.9500 . ?
C43 C38 1.379(11) . ?
C31 C32 1.352(10) . ?
N6 C45 1.308(12) . ?
N6 C47 1.446(16) . ?
N6 C46 1.522(18) . ?
C33 H33 0.9500 . ?
C33 C32 1.392(11) . ?
C38 C39 1.381(11) . ?
C32 H32 0.9500 . ?
O20 H20A 0.9768 . ?
O20 H20B 0.8962 . ?
O21 H21A 0.8566 . ?
O21 H21B 0.8534 . ?
C39 H39 0.9500 . ?
C45 H45 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N5 C49 1.429(8) . ?
N5 C48 1.428(9) . ?
N5 C50 1.451(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn2 O9 114.70(19) . . ?
O3 Zn2 O14 107.8(3) . 3_656 ?
O9 Zn2 O14 94.9(2) . 3_656 ?
O8 Zn2 O3 112.8(2) 2_646 . ?
O8 Zn2 O9 104.7(2) 2_646 . ?
O8 Zn2 O14 120.9(3) 2_646 3_656 ?
O2 Zn3 O12 110.7(2) 1_655 . ?
O5 Zn3 O2 119.5(2) 2_656 1_655 ?
O5 Zn3 O12 102.3(2) 2_656 . ?
O15 Zn3 O2 109.0(2) 3_757 1_655 ?
O15 Zn3 O12 94.8(2) 3_757 . ?
O15 Zn3 O5 117.2(3) 3_757 2_656 ?
O1 Zn1 O17 87.7(2) . . ?
O1 Zn1 O19 86.9(2) . . ?
O1 Zn1 O18 173.3(2) . . ?
O16 Zn1 O1 98.29(19) 3_657 . ?
O16 Zn1 O17 173.4(3) 3_657 . ?
O16 Zn1 O19 87.0(3) 3_657 . ?
O16 Zn1 O18 86.4(2) 3_657 . ?
O6 Zn1 O1 101.1(2) 2_556 . ?
O6 Zn1 O16 96.5(2) 2_556 3_657 ?
O6 Zn1 O17 84.9(3) 2_556 . ?
O6 Zn1 O19 170.6(3) 2_556 . ?
O6 Zn1 O18 83.0(3) 2_556 . ?
O17 Zn1 O18 87.5(3) . . ?
O19 Zn1 O17 90.7(3) . . ?
O19 Zn1 O18 88.5(3) . . ?
O4 Zn4 O21 177.5(3) 2_656 . ?
O7 Zn4 O4 98.0(2) . 2_656 ?
O7 Zn4 O13 128.2(3) . 4_566 ?
O7 Zn4 O21 84.2(3) . . ?
O13 Zn4 O4 94.4(3) 4_566 2_656 ?
O13 Zn4 O21 83.2(3) 4_566 . ?
O20 Zn4 O4 90.9(3) . 2_656 ?
O20 Zn4 O7 108.2(4) . . ?
O20 Zn4 O13 121.7(4) . 4_566 ?
O20 Zn4 O21 89.6(4) . . ?
C1 O2 Zn3 125.4(4) . 1_455 ?
C1 O1 Zn1 140.2(3) . . ?
C15 O3 Zn2 126.0(4) . . ?
C30 O12 Zn3 118.1(4) . . ?
C23 O9 Zn2 120.6(4) . . ?
C20 O8 Zn2 134.5(4) . 2_656 ?
C44 O16 Zn1 135.6(5) . 3_657 ?
C12 O5 Zn3 117.3(4) . 2_646 ?
C3 N1 H1 108.5 . . ?
C8 N1 H1 108.7 . . ?
C8 N1 C3 125.1(5) . . ?
C15 O4 Zn4 145.0(4) . 2_646 ?
C16 N2 H2 116.9 . . ?
C16 N2 C6 126.3(4) . . ?
C6 N2 H2 116.9 . . ?
C20 O7 Zn4 131.5(5) . . ?
C12 O6 Zn1 148.1(5) . 2_546 ?
C44 O15 Zn3 130.5(5) . 3_757 ?
C48 O17 Zn1 118.2(8) . . ?
C3 C2 C1 123.2(4) . . ?
C7 C2 C1 117.0(5) . . ?
C7 C2 C3 119.7(5) . . ?
O2 C1 C2 116.1(5) . . ?
O1 C1 O2 125.4(5) . . ?
O1 C1 C2 118.5(4) . . ?
C18 C19 C20 120.6(5) . . ?
C21 C19 C18 118.1(5) . . ?
C21 C19 C20 121.2(6) . . ?
C6 C5 C15 123.7(4) . . ?
C4 C5 C15 117.4(5) . . ?
C4 C5 C6 119.0(5) . . ?
N2 C16 C17 123.7(5) . . ?
N2 C16 C22 118.9(5) . . ?
C17 C16 C22 117.4(5) . . ?
O3 C15 O4 123.2(5) . . ?
O3 C15 C5 118.0(5) . . ?
O4 C15 C5 118.7(5) . . ?
N1 C3 C2 122.0(5) . . ?
C4 C3 N1 120.7(5) . . ?
C4 C3 C2 117.2(5) . . ?
C2 C7 H7 118.5 . . ?
C2 C7 C6 123.0(5) . . ?
C6 C7 H7 118.5 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.5 . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
N2 C6 C5 121.8(5) . . ?
C7 C6 N2 120.6(5) . . ?
C7 C6 C5 117.5(4) . . ?
O10 C23 O9 124.9(5) . . ?
O10 C23 C24 119.1(6) . . ?
O9 C23 C24 116.0(5) . . ?
C42 C41 C44 125.3(7) . . ?
C42 C41 C40 117.0(7) . . ?
C40 C41 C44 117.6(6) . . ?
N4 C25 C24 123.0(5) . . ?
C26 C25 C24 118.8(6) . . ?
C26 C25 N4 118.2(5) . . ?
O16 C44 O15 125.4(6) . . ?
O16 C44 C41 117.4(6) . . ?
O15 C44 C41 117.3(6) . . ?
C37 O13 Zn4 135.3(5) . 4_565 ?
C24 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C24 121.6(5) . . ?
O11 C30 O12 123.9(5) . . ?
O11 C30 C27 119.8(6) . . ?
O12 C30 C27 116.3(5) . . ?
C5 C4 C3 123.5(5) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
O8 C20 O7 125.3(6) . . ?
O8 C20 C19 116.1(6) . . ?
O7 C20 C19 118.6(6) . . ?
C10 C11 C13 117.9(5) . . ?
C10 C11 C12 122.0(6) . . ?
C13 C11 C12 120.1(6) . . ?
C25 C24 C23 122.2(6) . . ?
C29 C24 C23 118.5(5) . . ?
C29 C24 C25 119.3(5) . . ?
C19 C21 H21 119.7 . . ?
C19 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C16 C22 H22 119.6 . . ?
C21 C22 C16 120.8(5) . . ?
C21 C22 H22 119.6 . . ?
C11 C10 H10 119.2 . . ?
C11 C10 C9 121.7(5) . . ?
C9 C10 H10 119.2 . . ?
N1 C8 C14 123.7(5) . . ?
C9 C8 N1 118.5(5) . . ?
C9 C8 C14 117.6(5) . . ?
C37 O14 Zn2 132.7(6) . 3_656 ?
Zn1 O19 H19A 127.2 . . ?
Zn1 O19 H19B 128.5 . . ?
H19A O19 H19B 104.3 . . ?
C29 C28 C27 118.2(6) . . ?
N3 C28 C29 119.3(6) . . ?
N3 C28 C27 122.3(6) . . ?
C25 N4 H4A 117.0 . . ?
C25 N4 C31 126.1(6) . . ?
C31 N4 H4A 117.0 . . ?
C28 C27 C30 121.8(6) . . ?
C26 C27 C30 118.9(5) . . ?
C26 C27 C28 119.2(5) . . ?
C25 C26 C27 122.9(5) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C11 C13 H13 119.0 . . ?
C14 C13 C11 122.0(6) . . ?
C14 C13 H13 119.0 . . ?
C10 C9 C8 120.9(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C45 O18 Zn1 125.0(7) . . ?
C28 N3 H3 114.1 . . ?
C28 N3 C38 131.8(7) . . ?
C38 N3 H3 114.1 . . ?
C35 C34 C37 122.0(7) . . ?
C35 C34 C33 118.9(7) . . ?
C33 C34 C37 119.1(6) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C8 C14 H14 120.1 . . ?
C13 C14 C8 119.8(6) . . ?
C13 C14 H14 120.1 . . ?
O13 C37 C34 114.7(6) . . ?
O14 C37 O13 127.5(7) . . ?
O14 C37 C34 117.8(7) . . ?
O5 C12 C11 115.6(5) . . ?
O6 C12 O5 125.6(6) . . ?
O6 C12 C11 118.8(7) . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(8) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.1 . . ?
C31 C36 C35 121.8(7) . . ?
C31 C36 H36 119.1 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.9(7) . . ?
C39 C40 H40 120.1 . . ?
C42 C43 H43 119.9 . . ?
C38 C43 C42 120.2(7) . . ?
C38 C43 H43 119.9 . . ?
C36 C31 N4 124.6(6) . . ?
C32 C31 N4 118.1(7) . . ?
C32 C31 C36 117.2(7) . . ?
C45 N6 C47 120.9(11) . . ?
C45 N6 C46 120.4(12) . . ?
C47 N6 C46 118.5(10) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(7) . . ?
C32 C33 H33 119.7 . . ?
C43 C38 N3 124.7(7) . . ?
C43 C38 C39 119.3(7) . . ?
C39 C38 N3 115.9(8) . . ?
C31 C32 C33 120.7(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
Zn4 O20 H20A 108.8 . . ?
Zn4 O20 H20B 143.1 . . ?
H20A O20 H20B 96.4 . . ?
Zn4 O21 H21A 120.6 . . ?
Zn4 O21 H21B 129.7 . . ?
H21A O21 H21B 108.5 . . ?
C40 C39 C38 121.2(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
O18 C45 N6 125.7(11) . . ?
O18 C45 H45 117.1 . . ?
N6 C45 H45 117.1 . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
N6 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 N5 C50 122.6(9) . . ?
C48 N5 C49 120.2(11) . . ?
C48 N5 C50 115.6(11) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O17 C48 N5 122.7(13) . . ?
O17 C48 H48 118.7 . . ?
N5 C48 H48 118.7 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_shelx_SHELXL_version_number     2016/6

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.347
_oxdiff_exptl_absorpt_empirical_full_min 0.537
_platon_squeeze_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 0.026 -0.021 0.376 5531 1124 '32DMF '

_platon_squeeze_void_probe_radius 1.20
