# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2025235'
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H76 N12 O2 Zn4'
_chemical_formula_weight         1126.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.1493(2)
_cell_length_b                   17.0654(5)
_cell_length_c                   19.1930(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.620(2)
_cell_angle_gamma                90
_cell_volume                     2639.04(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4474
_cell_measurement_theta_min      3.2800
_cell_measurement_theta_max      29.1420

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   89.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948   57.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   62.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948  -99.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   23.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -19.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -33.00   10.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -77.0000 -150.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega    9.00   35.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       20.6948   57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -75.00  -30.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.1167  -19.0000 -180.0000 45
;

_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            14293
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.891
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6309
_reflns_number_gt                4890
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0310P)²+0.1066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6309
_refine_ls_number_parameters     329
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.014
_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 -0.0685(3) 0.19100(18) 0.31824(14) 0.0226(6) Uani 1 1 d . . . . .
H1A H -0.033579 0.239548 0.344593 0.027 Uiso 1 1 calc R U . . .
H1B H -0.191361 0.190001 0.310657 0.027 Uiso 1 1 calc R U . . .
C2 C -0.0068(4) 0.1212(2) 0.36482(17) 0.0386(9) Uani 1 1 d . . . . .
H2A H -0.055613 0.072825 0.343340 0.058 Uiso 1 1 calc R U . . .
H2B H -0.039780 0.127877 0.411521 0.058 Uiso 1 1 calc R U . . .
H2C H 0.114394 0.118150 0.369481 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1184(4) 0.38443(18) 0.25966(16) 0.0280(7) Uani 1 1 d . . . . .
H3A H 0.215172 0.380612 0.297411 0.034 Uiso 1 1 calc R U . . .
H3B H 0.016344 0.389184 0.281584 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1361(4) 0.45337(19) 0.21271(17) 0.0327(8) Uani 1 1 d . . . . .
H4A H 0.195826 0.497060 0.239369 0.039 Uiso 1 1 calc R U . . .
H4B H 0.026543 0.472197 0.189429 0.039 Uiso 1 1 calc R U . . .
C5 C 0.2362(4) 0.41925(18) 0.15997(16) 0.0273(7) Uani 1 1 d . . . . .
H5A H 0.218330 0.449112 0.115253 0.033 Uiso 1 1 calc R U . . .
H5B H 0.356092 0.419139 0.178805 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1704(4) 0.33685(18) 0.14930(15) 0.0248(7) Uani 1 1 d . . . . .
H6A H 0.079710 0.334512 0.108777 0.030 Uiso 1 1 calc R U . . .
H6B H 0.259657 0.300472 0.140501 0.030 Uiso 1 1 calc R U . . .
C7 C -0.2704(3) 0.26003(17) 0.11771(15) 0.0193(6) Uani 1 1 d . . . . .
C8 C -0.3424(3) 0.25227(17) 0.04795(15) 0.0218(6) Uani 1 1 d . . . . .
H8 H -0.431917 0.281958 0.023754 0.026 Uiso 1 1 calc R U . . .
C9 C -0.2565(3) 0.19203(17) 0.02082(14) 0.0188(6) Uani 1 1 d . . . . .
C10 C -0.3134(4) 0.31526(19) 0.17302(16) 0.0305(7) Uani 1 1 d . . . . .
H10A H -0.340367 0.285198 0.213304 0.046 Uiso 1 1 calc R U . . .
H10B H -0.409299 0.347094 0.153364 0.046 Uiso 1 1 calc R U . . .
H10C H -0.218477 0.349573 0.188537 0.046 Uiso 1 1 calc R U . . .
C11 C -0.2831(4) 0.15931(19) -0.05177(14) 0.0272(7) Uani 1 1 d . . . . .
H11A H -0.219993 0.190103 -0.081746 0.041 Uiso 1 1 calc R U . . .
H11B H -0.401475 0.161523 -0.070885 0.041 Uiso 1 1 calc R U . . .
H11C H -0.245373 0.104734 -0.050541 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3656(3) 0.15914(17) 0.23451(14) 0.0176(6) Uani 1 1 d . . . . .
C13 C 0.4809(3) 0.12597(17) 0.19728(15) 0.0193(6) Uani 1 1 d . . . . .
H13 H 0.598182 0.126241 0.209886 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3908(3) 0.09234(16) 0.13796(14) 0.0177(6) Uani 1 1 d . . . . .
C15 C 0.3942(4) 0.20325(19) 0.30271(14) 0.0259(7) Uani 1 1 d . . . . .
H15A H 0.415650 0.258494 0.293426 0.039 Uiso 1 1 calc R U . . .
H15B H 0.490155 0.181013 0.333211 0.039 Uiso 1 1 calc R U . . .
H15C H 0.295670 0.199098 0.326119 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4536(4) 0.04816(18) 0.07987(15) 0.0252(7) Uani 1 1 d . . . . .
H16A H 0.361220 0.037424 0.042162 0.038 Uiso 1 1 calc R U . . .
H16B H 0.502916 -0.001434 0.098299 0.038 Uiso 1 1 calc R U . . .
H16C H 0.537677 0.079581 0.061136 0.038 Uiso 1 1 calc R U . . .
C17 C 0.1596(3) 0.14588(16) -0.06000(14) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.1813(3) 0.12642(16) -0.12803(14) 0.0161(6) Uani 1 1 d . . . . .
H18 H 0.226785 0.158508 -0.160780 0.019 Uiso 1 1 calc R U . . .
C19 C 0.1227(3) 0.05035(16) -0.13849(13) 0.0143(5) Uani 1 1 d . . . . .
C20 C 0.1985(4) 0.22063(17) -0.02052(15) 0.0234(7) Uani 1 1 d . . . . .
H20A H 0.095709 0.243685 -0.009044 0.035 Uiso 1 1 calc R U . . .
H20B H 0.251036 0.257299 -0.049696 0.035 Uiso 1 1 calc R U . . .
H20C H 0.274304 0.209945 0.023088 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1155(4) -0.00069(17) -0.20249(14) 0.0214(6) Uani 1 1 d . . . . .
H21A H 0.179631 -0.048601 -0.190199 0.032 Uiso 1 1 calc R U . . .
H21B H 0.162395 0.027608 -0.239343 0.032 Uiso 1 1 calc R U . . .
H21C H -0.000218 -0.014413 -0.219754 0.032 Uiso 1 1 calc R U . . .
N1 N -0.1462(3) 0.20765(13) 0.13257(11) 0.0164(5) Uani 1 1 d . . . . .
N2 N -0.1368(3) 0.16522(13) 0.07195(11) 0.0159(5) Uani 1 1 d . . . . .
N3 N 0.2126(3) 0.14685(13) 0.19929(11) 0.0143(5) Uani 1 1 d . . . . .
N4 N 0.2273(3) 0.10507(13) 0.13887(11) 0.0139(5) Uani 1 1 d . . . . .
N5 N 0.0921(3) 0.08416(13) -0.03063(11) 0.0151(5) Uani 1 1 d . . . . .
N6 N 0.0682(2) 0.02490(13) -0.07985(10) 0.0126(5) Uani 1 1 d . . . . .
O1 O 0.1094(2) 0.31664(11) 0.21404(10) 0.0231(5) Uani 1 1 d . . . . .
Zn1 Zn 0.00650(4) 0.19790(2) 0.22441(2) 0.01588(9) Uani 1 1 d . . . . .
Zn2 Zn 0.03038(4) 0.08041(2) 0.06607(2) 0.01296(9) Uani 1 1 d . . . . .
C22 C 0.2720(11) 0.5336(6) -0.0410(6) 0.051(2) Uani 0.5 1 d . U P A -1
H22A H 0.305598 0.587135 -0.026825 0.077 Uiso 0.5 1 calc R U P A -1
H22B H 0.357184 0.496678 -0.019724 0.077 Uiso 0.5 1 calc R U P A -1
H22C H 0.258988 0.529257 -0.092410 0.077 Uiso 0.5 1 calc R U P A -1
C23 C 0.1063(5) 0.5145(4) -0.0158(3) 0.0346(18) Uani 0.5 1 d G U P A -1
C24 C 0.0331(7) 0.4414(3) -0.0297(3) 0.038(3) Uani 0.5 1 d G U P A -1
H24 H 0.084127 0.403718 -0.055885 0.045 Uiso 0.5 1 calc R U P A -1
C25 C -0.1146(7) 0.4236(3) -0.0052(3) 0.046(2) Uani 0.5 1 d G U P A -1
H25 H -0.164636 0.373675 -0.014753 0.056 Uiso 0.5 1 calc R U P A -1
C26 C -0.1892(5) 0.4788(4) 0.0331(3) 0.045(3) Uani 0.5 1 d G U P A -1
H26 H -0.290236 0.466568 0.049794 0.054 Uiso 0.5 1 calc R U P A -1
C27 C -0.1161(7) 0.5518(3) 0.0470(3) 0.042(2) Uani 0.5 1 d G U P A -1
H27 H -0.167073 0.589504 0.073210 0.050 Uiso 0.5 1 calc R U P A -1
C28 C 0.0317(7) 0.5696(2) 0.0226(3) 0.029(2) Uani 0.5 1 d G U P A -1
H28 H 0.081692 0.619548 0.032079 0.035 Uiso 0.5 1 calc R U P A -1


_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 1.528(4) . ?
C1 Zn1 1.990(3) . ?
C3 O1 1.446(3) . ?
C3 C4 1.502(4) . ?
C4 C5 1.509(4) . ?
C5 C6 1.508(4) . ?
C6 O1 1.448(3) . ?
C7 N1 1.348(3) . ?
C7 C8 1.385(4) . ?
C7 C10 1.500(4) . ?
C8 C9 1.388(4) . ?
C9 N2 1.355(3) . ?
C9 C11 1.486(4) . ?
C12 N3 1.343(3) . ?
C12 C13 1.384(4) . ?
C12 C15 1.498(4) . ?
C13 C14 1.384(4) . ?
C14 N4 1.352(3) . ?
C14 C16 1.498(4) . ?
C17 N5 1.350(3) . ?
C17 C18 1.384(4) . ?
C17 C20 1.493(4) . ?
C18 C19 1.387(4) . ?
C19 N6 1.343(3) . ?
C19 C21 1.500(4) . ?
N1 N2 1.382(3) . ?
N1 Zn1 2.006(2) . ?
N2 Zn2 2.003(2) . ?
N3 N4 1.382(3) . ?
N3 Zn1 2.014(2) . ?
N4 Zn2 2.008(2) . ?
N5 N6 1.378(3) . ?
N5 Zn2 1.995(2) . ?
N6 Zn2 2.002(2) 3 ?
O1 Zn1 2.2131(19) . ?
C22 C23 1.536(9) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?

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
C2 C1 Zn1 117.2(2) . . ?
O1 C3 C4 105.3(2) . . ?
C3 C4 C5 102.1(3) . . ?
C6 C5 C4 103.5(2) . . ?
O1 C6 C5 105.5(2) . . ?
N1 C7 C8 109.7(2) . . ?
N1 C7 C10 121.0(3) . . ?
C8 C7 C10 129.3(3) . . ?
C7 C8 C9 105.6(3) . . ?
N2 C9 C8 109.1(2) . . ?
N2 C9 C11 122.7(2) . . ?
C8 C9 C11 128.2(3) . . ?
N3 C12 C13 109.1(2) . . ?
N3 C12 C15 122.0(2) . . ?
C13 C12 C15 128.9(3) . . ?
C12 C13 C14 106.1(2) . . ?
N4 C14 C13 109.0(2) . . ?
N4 C14 C16 122.5(2) . . ?
C13 C14 C16 128.5(2) . . ?
N5 C17 C18 108.9(2) . . ?
N5 C17 C20 121.6(2) . . ?
C18 C17 C20 129.5(2) . . ?
C17 C18 C19 105.7(2) . . ?
N6 C19 C18 109.3(2) . . ?
N6 C19 C21 121.4(2) . . ?
C18 C19 C21 129.2(2) . . ?
C7 N1 N2 107.7(2) . . ?
C7 N1 Zn1 126.00(18) . . ?
N2 N1 Zn1 126.23(17) . . ?
C9 N2 N1 108.0(2) . . ?
C9 N2 Zn2 128.69(18) . . ?
N1 N2 Zn2 123.36(17) . . ?
C12 N3 N4 108.17(19) . . ?
C12 N3 Zn1 123.83(18) . . ?
N4 N3 Zn1 127.22(16) . . ?
C14 N4 N3 107.7(2) . . ?
C14 N4 Zn2 130.04(18) . . ?
N3 N4 Zn2 122.08(15) . . ?
C17 N5 N6 108.1(2) . . ?
C17 N5 Zn2 126.06(18) . . ?
N6 N5 Zn2 125.79(16) . . ?
C19 N6 N5 107.9(2) . . ?
C19 N6 Zn2 126.21(18) . 3 ?
N5 N6 Zn2 125.93(15) . 3 ?
C3 O1 C6 109.6(2) . . ?
C3 O1 Zn1 131.58(16) . . ?
C6 O1 Zn1 118.61(16) . . ?
C1 Zn1 N1 124.46(10) . . ?
C1 Zn1 N3 124.85(11) . . ?
N1 Zn1 N3 104.78(9) . . ?
C1 Zn1 O1 107.90(10) . . ?
N1 Zn1 O1 92.20(8) . . ?
N3 Zn1 O1 91.95(8) . . ?
N5 Zn2 N6 108.28(8) . 3 ?
N5 Zn2 N2 107.32(9) . . ?
N6 Zn2 N2 110.58(9) 3 . ?
N5 Zn2 N4 110.74(8) . . ?
N6 Zn2 N4 113.00(9) 3 . ?
N2 Zn2 N4 106.79(9) . . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 120.2(7) . . ?
C28 C23 C22 119.8(7) . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C27 C28 C23 120.0 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2025239'
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_shelxl              
;
PROBLEM: Low Bond Precision on C-C Bonds ...... 0.0193 Ang.
RESPONSE: Crystal structure was refined as a 2-component twin, 
all attempts to improve the solution failed
;
_vrf_PLAT097_shelx               
;
PROBLEM: Large Reported Max. (Positive) Residual Density 2.72 eA-3.
RESPONSE: Crystal structure was refined as a 2-component twin, 
all attempts to improve the solution failed
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H120 N8 O3 Zn4'
_chemical_formula_weight         1311.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.89(2)
_cell_length_b                   15.35(2)
_cell_length_c                   22.38(5)
_cell_angle_alpha                72.50(6)
_cell_angle_beta                 88.38(8)
_cell_angle_gamma                69.64(3)
_cell_volume                     3639(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3602
_cell_measurement_theta_min      0.327
_cell_measurement_theta_max      26.450

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.347
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12182
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.489
_diffrn_reflns_theta_max         24.699
_diffrn_reflns_theta_full        24.699
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12182
_reflns_number_gt                9301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
 Scales: 0.558(7)   0.442(7)
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1630P)²+43.2355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12182
_refine_ls_number_parameters     741
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.1088
_refine_ls_wR_factor_ref         0.3274
_refine_ls_wR_factor_gt          0.3109
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2910(10) 0.7150(8) 0.0675(5) 0.023(2) Uani 1 1 d . . . . .
H1A H 0.379052 0.680277 0.069749 0.027 Uiso 1 1 calc R U . . .
H1B H 0.253045 0.666693 0.068062 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2551(11) 0.7927(10) 0.0013(5) 0.029(3) Uani 1 1 d . . . . .
H2A H 0.167685 0.827142 -0.004040 0.043 Uiso 1 1 calc R U . . .
H2B H 0.279216 0.760214 -0.031087 0.043 Uiso 1 1 calc R U . . .
H2C H 0.295647 0.839620 -0.002802 0.043 Uiso 1 1 calc R U . . .
C3 C 0.3545(11) 0.5063(8) 0.3650(5) 0.023(2) Uani 1 1 d . . . . .
H3A H 0.291411 0.480354 0.359515 0.028 Uiso 1 1 calc R U . . .
H3B H 0.429732 0.464700 0.352600 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3742(11) 0.4885(9) 0.4360(5) 0.034(3) Uani 1 1 d . U . . .
H4A H 0.431714 0.517795 0.443363 0.051 Uiso 1 1 calc R U . . .
H4B H 0.406138 0.418049 0.457932 0.051 Uiso 1 1 calc R U . . .
H4C H 0.297420 0.518371 0.451970 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4613(10) 0.5350(8) 0.2052(6) 0.025(3) Uani 1 1 d . . . . .
H5A H 0.511537 0.507118 0.245720 0.030 Uiso 1 1 calc R U . . .
H5B H 0.495291 0.578696 0.174592 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4547(12) 0.4546(9) 0.1808(6) 0.033(3) Uani 1 1 d . . . . .
H6A H 0.530778 0.397419 0.192744 0.039 Uiso 1 1 calc R U . . .
H6B H 0.439370 0.478307 0.134434 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3495(12) 0.4277(9) 0.2120(6) 0.034(3) Uani 1 1 d . . . . .
H7A H 0.373436 0.383994 0.255772 0.040 Uiso 1 1 calc R U . . .
H7B H 0.315837 0.396633 0.187741 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2609(10) 0.5294(8) 0.2093(5) 0.020(2) Uani 1 1 d . . . . .
H8A H 0.208754 0.559897 0.169348 0.024 Uiso 1 1 calc R U . . .
H8B H 0.209252 0.524654 0.244670 0.024 Uiso 1 1 calc R U . . .
C9 C 0.4299(9) 0.8437(8) 0.1826(5) 0.019(2) Uani 1 1 d . . . . .
C10 C 0.5068(10) 0.8266(8) 0.2342(5) 0.022(2) Uani 1 1 d . . . . .
H10 H 0.560777 0.859180 0.236323 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4877(9) 0.7515(8) 0.2822(5) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.4203(10) 0.9142(8) 0.1168(5) 0.021(2) Uani 1 1 d . . . . .
C13 C 0.2916(10) 0.9596(8) 0.0850(5) 0.022(2) Uani 1 1 d . . . . .
H13A H 0.269464 0.909303 0.075180 0.032 Uiso 1 1 calc R U . . .
H13B H 0.287280 1.011996 0.046065 0.032 Uiso 1 1 calc R U . . .
H13C H 0.235714 0.986608 0.113415 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5036(10) 0.8563(9) 0.0756(5) 0.025(3) Uani 1 1 d . . . . .
H14A H 0.587890 0.835045 0.091543 0.037 Uiso 1 1 calc R U . . .
H14B H 0.492027 0.898656 0.031930 0.037 Uiso 1 1 calc R U . . .
H14C H 0.483102 0.799028 0.077581 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4649(12) 0.9967(9) 0.1193(5) 0.028(3) Uani 1 1 d . . . . .
H15A H 0.413783 1.033875 0.144955 0.042 Uiso 1 1 calc R U . . .
H15B H 0.460862 1.040431 0.076620 0.042 Uiso 1 1 calc R U . . .
H15C H 0.548300 0.967980 0.137969 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5496(9) 0.7031(8) 0.3492(5) 0.018(2) Uani 1 1 d . . . . .
C17 C 0.6480(10) 0.7437(8) 0.3550(5) 0.024(3) Uani 1 1 d . . . . .
H17A H 0.704955 0.731900 0.323309 0.036 Uiso 1 1 calc R U . . .
H17B H 0.690604 0.711101 0.397062 0.036 Uiso 1 1 calc R U . . .
H17C H 0.611384 0.814163 0.348401 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6095(11) 0.5918(8) 0.3613(6) 0.027(3) Uani 1 1 d . . . . .
H18A H 0.548010 0.564642 0.356783 0.040 Uiso 1 1 calc R U . . .
H18B H 0.649566 0.560726 0.403977 0.040 Uiso 1 1 calc R U . . .
H18C H 0.669067 0.579345 0.330802 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4555(11) 0.7232(9) 0.3962(5) 0.028(3) Uani 1 1 d . . . . .
H19A H 0.414379 0.793963 0.386752 0.042 Uiso 1 1 calc R U . . .
H19B H 0.495250 0.695601 0.438931 0.042 Uiso 1 1 calc R U . . .
H19C H 0.396473 0.693053 0.393027 0.042 Uiso 1 1 calc R U . . .
C20 C -0.0056(10) 0.8151(7) 0.1895(5) 0.019(2) Uani 1 1 d . . . . .
C21 C -0.0600(9) 0.8129(8) 0.2457(5) 0.020(2) Uani 1 1 d . . . . .
H21 H -0.143261 0.840499 0.250567 0.024 Uiso 1 1 calc R U . . .
C22 C 0.0341(10) 0.7616(8) 0.2933(5) 0.018(2) Uani 1 1 d . . . . .
C23 C -0.0659(9) 0.8607(8) 0.1216(5) 0.020(2) Uani 1 1 d . . . . .
C24 C -0.0392(12) 0.7831(9) 0.0883(5) 0.030(3) Uani 1 1 d . . . . .
H24A H -0.067468 0.814771 0.043639 0.045 Uiso 1 1 calc R U . . .
H24B H -0.080787 0.737746 0.107369 0.045 Uiso 1 1 calc R U . . .
H24C H 0.047735 0.746991 0.092428 0.045 Uiso 1 1 calc R U . . .
C25 C -0.2019(10) 0.9066(10) 0.1249(6) 0.031(3) Uani 1 1 d . . . . .
H25A H -0.218771 0.962261 0.140949 0.047 Uiso 1 1 calc R U . . .
H25B H -0.230932 0.857855 0.152989 0.047 Uiso 1 1 calc R U . . .
H25C H -0.243009 0.929172 0.082713 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0200(11) 0.9414(9) 0.0850(5) 0.027(3) Uani 1 1 d . . . . .
H26A H -0.060549 0.971628 0.042427 0.040 Uiso 1 1 calc R U . . .
H26B H 0.067085 0.913207 0.082594 0.040 Uiso 1 1 calc R U . . .
H26C H -0.036944 0.990996 0.106503 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0239(10) 0.7373(8) 0.3637(5) 0.019(2) Uani 1 1 d . . . . .
C28 C 0.1323(10) 0.7377(9) 0.3983(5) 0.024(2) Uani 1 1 d . . . . .
H28A H 0.204424 0.684147 0.394843 0.035 Uiso 1 1 calc R U . . .
H28B H 0.118374 0.729052 0.442709 0.035 Uiso 1 1 calc R U . . .
H28C H 0.143852 0.800151 0.379515 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0167(10) 0.6334(8) 0.3884(5) 0.023(2) Uani 1 1 d . . . . .
H29A H 0.089992 0.585783 0.379950 0.035 Uiso 1 1 calc R U . . .
H29B H -0.053500 0.632504 0.367007 0.035 Uiso 1 1 calc R U . . .
H29C H 0.009003 0.616475 0.433782 0.035 Uiso 1 1 calc R U . . .
C30 C -0.0910(10) 0.8122(8) 0.3781(5) 0.022(2) Uani 1 1 d . . . . .
H30A H -0.093212 0.798501 0.423739 0.034 Uiso 1 1 calc R U . . .
H30B H -0.162325 0.807117 0.360704 0.034 Uiso 1 1 calc R U . . .
H30C H -0.090168 0.878379 0.359058 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9864(11) 0.2574(9) 0.1338(6) 0.030(3) Uani 1 1 d . . . . .
H31A H 1.024479 0.198893 0.120153 0.036 Uiso 1 1 calc R U . . .
H31B H 0.930259 0.241273 0.165035 0.036 Uiso 1 1 calc R U . . .
C32 C 0.9075(13) 0.3370(10) 0.0765(6) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.871343 0.398234 0.086606 0.061 Uiso 1 1 calc R U . . .
H32B H 0.843633 0.316831 0.065033 0.061 Uiso 1 1 calc R U . . .
H32C H 0.956978 0.346934 0.041079 0.061 Uiso 1 1 calc R U . . .
C33 C 1.3871(11) 0.0089(9) 0.3629(6) 0.028(3) Uani 1 1 d . . . . .
H33A H 1.318918 -0.005680 0.384492 0.034 Uiso 1 1 calc R U . . .
H33B H 1.417028 -0.036755 0.337892 0.034 Uiso 1 1 calc R U . . .
C34 C 1.4878(12) -0.0194(9) 0.4144(6) 0.036(3) Uani 1 1 d . . . . .
H34A H 1.549320 0.007534 0.396512 0.053 Uiso 1 1 calc R U . . .
H34B H 1.524347 -0.090785 0.431080 0.053 Uiso 1 1 calc R U . . .
H34C H 1.453933 0.007012 0.448389 0.053 Uiso 1 1 calc R U . . .
C35 C 1.0671(11) 0.1117(9) 0.2991(6) 0.029(3) Uani 1 1 d . . . . .
H35A H 0.989973 0.164764 0.279986 0.035 Uiso 1 1 calc R U . . .
H35B H 1.086565 0.116918 0.340350 0.035 Uiso 1 1 calc R U . . .
C36 C 1.0583(16) 0.0133(10) 0.3070(8) 0.050(4) Uani 1 1 d . . . . .
H36A H 1.109379 -0.036632 0.344556 0.060 Uiso 1 1 calc R U . . .
H36B H 0.974083 0.016295 0.311422 0.060 Uiso 1 1 calc R U . . .
C37 C 1.101(2) -0.0094(14) 0.2495(10) 0.074(6) Uani 1 1 d . . . . .
H37A H 1.035146 0.019940 0.215559 0.089 Uiso 1 1 calc R U . . .
H37B H 1.135152 -0.080988 0.257229 0.089 Uiso 1 1 calc R U . . .
C38 C 1.1985(11) 0.0355(8) 0.2323(6) 0.025(3) Uani 1 1 d . . . . .
H38A H 1.278518 -0.012852 0.251467 0.030 Uiso 1 1 calc R U . . .
H38B H 1.201243 0.057926 0.186110 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0301(10) 0.4043(8) 0.2682(5) 0.020(2) Uani 1 1 d . . . . .
C40 C 1.0587(11) 0.3968(8) 0.3302(5) 0.025(3) Uani 1 1 d . . . . .
H40 H 1.018728 0.441464 0.352271 0.029 Uiso 1 1 calc R U . . .
C41 C 1.1573(10) 0.3110(7) 0.3529(5) 0.017(2) Uani 1 1 d . . . . .
C42 C 0.9249(10) 0.4828(9) 0.2230(5) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.8166(11) 0.4479(10) 0.2278(6) 0.034(3) Uani 1 1 d . . . . .
H43A H 0.839713 0.387112 0.216838 0.051 Uiso 1 1 calc R U . . .
H43B H 0.749115 0.498153 0.198670 0.051 Uiso 1 1 calc R U . . .
H43C H 0.792447 0.436268 0.270843 0.051 Uiso 1 1 calc R U . . .
C44 C 0.9564(11) 0.5063(9) 0.1547(6) 0.029(3) Uani 1 1 d . . . . .
H44A H 1.027055 0.525850 0.151394 0.044 Uiso 1 1 calc R U . . .
H44B H 0.888097 0.559903 0.127993 0.044 Uiso 1 1 calc R U . . .
H44C H 0.974100 0.448337 0.141039 0.044 Uiso 1 1 calc R U . . .
C45 C 0.8843(12) 0.5777(9) 0.2424(6) 0.034(3) Uani 1 1 d . . . . .
H45A H 0.863607 0.562928 0.286127 0.051 Uiso 1 1 calc R U . . .
H45B H 0.813669 0.626741 0.214939 0.051 Uiso 1 1 calc R U . . .
H45C H 0.949957 0.603308 0.238434 0.051 Uiso 1 1 calc R U . . .
C46 C 1.2210(11) 0.2648(8) 0.4191(5) 0.022(2) Uani 1 1 d . . . . .
C47 C 1.1711(12) 0.3364(9) 0.4576(5) 0.028(3) Uani 1 1 d . . . . .
H47A H 1.187752 0.396427 0.437855 0.042 Uiso 1 1 calc R U . . .
H47B H 1.209917 0.305942 0.500532 0.042 Uiso 1 1 calc R U . . .
H47C H 1.083950 0.352262 0.458776 0.042 Uiso 1 1 calc R U . . .
C48 C 1.3570(11) 0.2438(8) 0.4158(5) 0.026(3) Uani 1 1 d . . . . .
H48A H 1.388663 0.202072 0.389037 0.039 Uiso 1 1 calc R U . . .
H48B H 1.398002 0.210345 0.458180 0.039 Uiso 1 1 calc R U . . .
H48C H 1.370810 0.305471 0.398079 0.039 Uiso 1 1 calc R U . . .
C49 C 1.1991(11) 0.1688(9) 0.4522(5) 0.029(3) Uani 1 1 d . . . . .
H49A H 1.112765 0.183030 0.456036 0.043 Uiso 1 1 calc R U . . .
H49B H 1.242407 0.138745 0.494098 0.043 Uiso 1 1 calc R U . . .
H49C H 1.228382 0.123824 0.427313 0.043 Uiso 1 1 calc R U . . .
C50 C 1.3518(10) 0.2701(8) 0.1126(5) 0.018(2) Uani 1 1 d . . . . .
C51 C 1.4740(9) 0.2381(8) 0.1307(5) 0.017(2) Uani 1 1 d . . . . .
H51 H 1.535863 0.247054 0.104497 0.021 Uiso 1 1 calc R U . . .
C52 C 1.4869(9) 0.1908(7) 0.1945(5) 0.015(2) Uani 1 1 d . . . . .
C53 C 1.2875(11) 0.3275(8) 0.0473(5) 0.023(2) Uani 1 1 d . . . . .
C54 C 1.2364(11) 0.2653(9) 0.0226(5) 0.028(3) Uani 1 1 d . . . . .
H54A H 1.302185 0.206897 0.019972 0.042 Uiso 1 1 calc R U . . .
H54B H 1.194747 0.303386 -0.019245 0.042 Uiso 1 1 calc R U . . .
H54C H 1.179510 0.245725 0.051243 0.042 Uiso 1 1 calc R U . . .
C55 C 1.1849(12) 0.4212(9) 0.0483(6) 0.033(3) Uani 1 1 d . . . . .
H55A H 1.121116 0.404117 0.072145 0.049 Uiso 1 1 calc R U . . .
H55B H 1.152289 0.461355 0.005146 0.049 Uiso 1 1 calc R U . . .
H55C H 1.215796 0.458070 0.068288 0.049 Uiso 1 1 calc R U . . .
C56 C 1.3777(12) 0.3583(10) 0.0019(6) 0.035(3) Uani 1 1 d . . . . .
H56A H 1.409428 0.399356 0.017291 0.052 Uiso 1 1 calc R U . . .
H56B H 1.336335 0.395270 -0.040138 0.052 Uiso 1 1 calc R U . . .
H56C H 1.444157 0.299884 -0.000059 0.052 Uiso 1 1 calc R U . . .
C57 C 1.6043(10) 0.1377(8) 0.2382(6) 0.023(3) Uani 1 1 d . . . . .
C58 C 1.7100(11) 0.1596(10) 0.2018(7) 0.035(3) Uani 1 1 d . . . . .
H58A H 1.717649 0.137669 0.164565 0.052 Uiso 1 1 calc R U . . .
H58B H 1.785076 0.124825 0.229238 0.052 Uiso 1 1 calc R U . . .
H58C H 1.693840 0.230048 0.188841 0.052 Uiso 1 1 calc R U . . .
C59 C 1.5949(11) 0.1742(10) 0.2963(6) 0.030(3) Uani 1 1 d . . . . .
H59A H 1.569112 0.245648 0.282411 0.045 Uiso 1 1 calc R U . . .
H59B H 1.673638 0.146010 0.320362 0.045 Uiso 1 1 calc R U . . .
H59C H 1.535908 0.153904 0.322974 0.045 Uiso 1 1 calc R U . . .
C60 C 1.6340(10) 0.0264(8) 0.2596(6) 0.026(3) Uani 1 1 d . . . . .
H60A H 1.567936 0.011188 0.282037 0.039 Uiso 1 1 calc R U . . .
H60B H 1.708443 -0.006062 0.287572 0.039 Uiso 1 1 calc R U . . .
H60C H 1.644737 0.003283 0.222745 0.039 Uiso 1 1 calc R U . . .
C61 C 0.165(2) 0.917(2) 0.5386(14) 0.133(13) Uani 1 1 d . . . . .
H61A H 0.185500 0.970963 0.545704 0.160 Uiso 1 1 calc R U . . .
H61B H 0.101893 0.946231 0.503156 0.160 Uiso 1 1 calc R U . . .
C62 C 0.271(3) 0.848(2) 0.5230(13) 0.123(11) Uani 1 1 d . . . . .
H62A H 0.260175 0.848587 0.479268 0.147 Uiso 1 1 calc R U . . .
H62B H 0.342709 0.865672 0.527065 0.147 Uiso 1 1 calc R U . . .
C63 C 0.287(2) 0.756(2) 0.5649(11) 0.100(9) Uani 1 1 d . . . . .
H63A H 0.362248 0.730996 0.592337 0.120 Uiso 1 1 calc R U . . .
H63B H 0.290596 0.709715 0.541766 0.120 Uiso 1 1 calc R U . . .
C64 C 0.178(2) 0.7684(17) 0.6046(14) 0.104(8) Uani 1 1 d . . . . .
H64A H 0.121713 0.741080 0.591708 0.124 Uiso 1 1 calc R U . . .
H64B H 0.203986 0.734976 0.649831 0.124 Uiso 1 1 calc R U . . .
O1 O 0.3341(6) 0.5884(5) 0.2136(3) 0.0182(16) Uani 1 1 d . . . . .
O2 O 1.1646(7) 0.1186(5) 0.2574(3) 0.0202(16) Uani 1 1 d . . . . .
O3 O 0.1223(14) 0.8697(11) 0.5928(8) 0.104(6) Uani 1 1 d . . . . .
N1 N 0.3661(8) 0.7837(6) 0.1978(4) 0.0162(19) Uani 1 1 d . . . . .
N2 N 0.4025(8) 0.7267(7) 0.2610(4) 0.020(2) Uani 1 1 d . . . . .
N3 N 0.1135(7) 0.7651(6) 0.2009(4) 0.0135(18) Uani 1 1 d . . . . .
N4 N 0.1386(8) 0.7316(6) 0.2664(4) 0.0163(19) Uani 1 1 d . . . . .
N5 N 1.1088(8) 0.3265(7) 0.2533(4) 0.019(2) Uani 1 1 d . . . . .
N6 N 1.1890(8) 0.2677(7) 0.3069(4) 0.0171(19) Uani 1 1 d . . . . .
N7 N 1.2921(8) 0.2436(6) 0.1643(4) 0.0169(19) Uani 1 1 d . . . . .
N8 N 1.3799(8) 0.1921(6) 0.2158(4) 0.0157(19) Uani 1 1 d . . . . .
Zn1 Zn 0.25767(11) 0.74706(9) 0.14844(5) 0.0157(3) Uani 1 1 d . . . . .
Zn2 Zn 0.30924(11) 0.63927(8) 0.30174(5) 0.0158(3) Uani 1 1 d . . . . .
Zn3 Zn 1.11644(11) 0.26900(9) 0.18118(6) 0.0170(3) Uani 1 1 d . . . . .
Zn4 Zn 1.31805(11) 0.14318(9) 0.30127(6) 0.0178(3) 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 1.555(16) . ?
C1 Zn1 2.011(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.540(16) . ?
C3 Zn2 2.000(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O1 1.486(12) . ?
C5 C6 1.517(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.537(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.535(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.480(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N1 1.350(14) . ?
C9 C10 1.396(16) . ?
C9 C12 1.524(15) . ?
C10 C11 1.399(16) . ?
C10 H10 0.9500 . ?
C11 N2 1.342(14) . ?
C11 C16 1.534(15) . ?
C12 C13 1.535(16) . ?
C12 C15 1.549(17) . ?
C12 C14 1.564(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.530(15) . ?
C16 C19 1.531(15) . ?
C16 C18 1.545(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N3 1.343(14) . ?
C20 C21 1.394(15) . ?
C20 C23 1.545(15) . ?
C21 C22 1.399(15) . ?
C21 H21 0.9500 . ?
C22 N4 1.358(14) . ?
C22 C27 1.518(15) . ?
C23 C26 1.529(16) . ?
C23 C24 1.528(16) . ?
C23 C25 1.533(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(15) . ?
C27 C30 1.548(15) . ?
C27 C29 1.554(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(18) . ?
C31 Zn3 1.986(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.539(16) . ?
C33 Zn4 2.000(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O2 1.481(13) . ?
C35 C36 1.507(18) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.47(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.53(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.472(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N5 1.361(14) . ?
C39 C40 1.400(16) . ?
C39 C42 1.526(15) . ?
C40 C41 1.387(16) . ?
C40 H40 0.9500 . ?
C41 N6 1.363(14) . ?
C41 C46 1.527(15) . ?
C42 C44 1.528(17) . ?
C42 C43 1.547(17) . ?
C42 C45 1.558(17) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.539(17) . ?
C46 C47 1.545(15) . ?
C46 C49 1.545(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.371(14) . ?
C50 C51 1.390(15) . ?
C50 C53 1.523(15) . ?
C51 C52 1.379(15) . ?
C51 H51 0.9500 . ?
C52 N8 1.342(14) . ?
C52 C57 1.540(15) . ?
C53 C54 1.525(17) . ?
C53 C55 1.535(16) . ?
C53 C56 1.552(17) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C60 1.539(16) . ?
C57 C59 1.552(17) . ?
C57 C58 1.558(17) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O3 1.40(3) . ?
C61 C62 1.45(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.39(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.54(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O3 1.40(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O1 Zn1 2.297(8) . ?
O1 Zn2 2.307(8) . ?
O2 Zn4 2.289(8) . ?
O2 Zn3 2.309(8) . ?
N1 N2 1.406(12) . ?
N1 Zn1 2.039(9) . ?
N2 Zn2 2.027(10) . ?
N3 N4 1.402(12) . ?
N3 Zn1 2.037(9) . ?
N4 Zn2 2.042(9) . ?
N5 N6 1.406(12) . ?
N5 Zn3 2.046(10) . ?
N6 Zn4 2.029(10) . ?
N7 N8 1.410(12) . ?
N7 Zn3 2.033(10) . ?
N8 Zn4 2.050(9) . ?

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
C2 C1 Zn1 123.8(8) . . ?
C2 C1 H1A 106.4 . . ?
Zn1 C1 H1A 106.4 . . ?
C2 C1 H1B 106.4 . . ?
Zn1 C1 H1B 106.4 . . ?
H1A C1 H1B 106.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Zn2 122.6(8) . . ?
C4 C3 H3A 106.7 . . ?
Zn2 C3 H3A 106.7 . . ?
C4 C3 H3B 106.7 . . ?
Zn2 C3 H3B 106.7 . . ?
H3A C3 H3B 106.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C6 104.1(9) . . ?
O1 C5 H5A 110.9 . . ?
C6 C5 H5A 110.9 . . ?
O1 C5 H5B 110.9 . . ?
C6 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
C5 C6 C7 105.0(10) . . ?
C5 C6 H6A 110.7 . . ?
C7 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
C7 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C6 C7 C8 100.2(10) . . ?
C6 C7 H7A 111.7 . . ?
C8 C7 H7A 111.7 . . ?
C6 C7 H7B 111.7 . . ?
C8 C7 H7B 111.7 . . ?
H7A C7 H7B 109.5 . . ?
O1 C8 C7 106.9(9) . . ?
O1 C8 H8A 110.3 . . ?
C7 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N1 C9 C10 110.1(9) . . ?
N1 C9 C12 122.7(10) . . ?
C10 C9 C12 127.2(10) . . ?
C9 C10 C11 105.5(10) . . ?
C9 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
N2 C11 C10 108.9(10) . . ?
N2 C11 C16 123.3(10) . . ?
C10 C11 C16 127.8(10) . . ?
C9 C12 C13 112.6(9) . . ?
C9 C12 C15 110.1(9) . . ?
C13 C12 C15 109.3(10) . . ?
C9 C12 C14 108.3(9) . . ?
C13 C12 C14 108.2(9) . . ?
C15 C12 C14 108.2(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C19 111.5(10) . . ?
C17 C16 C11 108.7(9) . . ?
C19 C16 C11 109.2(9) . . ?
C17 C16 C18 108.3(9) . . ?
C19 C16 C18 109.8(9) . . ?
C11 C16 C18 109.3(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 110.6(9) . . ?
N3 C20 C23 120.9(9) . . ?
C21 C20 C23 128.4(10) . . ?
C20 C21 C22 105.4(9) . . ?
C20 C21 H21 127.3 . . ?
C22 C21 H21 127.3 . . ?
N4 C22 C21 108.5(9) . . ?
N4 C22 C27 124.3(9) . . ?
C21 C22 C27 127.1(10) . . ?
C26 C23 C24 109.6(10) . . ?
C26 C23 C25 108.4(9) . . ?
C24 C23 C25 110.2(10) . . ?
C26 C23 C20 109.8(9) . . ?
C24 C23 C20 110.7(9) . . ?
C25 C23 C20 108.1(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C28 111.9(9) . . ?
C22 C27 C30 110.4(9) . . ?
C28 C27 C30 108.3(9) . . ?
C22 C27 C29 108.0(9) . . ?
C28 C27 C29 108.7(9) . . ?
C30 C27 C29 109.4(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Zn3 125.3(9) . . ?
C32 C31 H31A 106.0 . . ?
Zn3 C31 H31A 106.0 . . ?
C32 C31 H31B 106.0 . . ?
Zn3 C31 H31B 106.0 . . ?
H31A C31 H31B 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Zn4 122.7(9) . . ?
C34 C33 H33A 106.7 . . ?
Zn4 C33 H33A 106.7 . . ?
C34 C33 H33B 106.7 . . ?
Zn4 C33 H33B 106.7 . . ?
H33A C33 H33B 106.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 C36 106.1(10) . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 104.8(12) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C36 C37 C38 104.3(13) . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
O2 C38 C37 105.6(11) . . ?
O2 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
N5 C39 C40 109.6(10) . . ?
N5 C39 C42 123.0(10) . . ?
C40 C39 C42 127.3(10) . . ?
C41 C40 C39 105.9(10) . . ?
C41 C40 H40 127.0 . . ?
C39 C40 H40 127.0 . . ?
N6 C41 C40 109.4(9) . . ?
N6 C41 C46 122.6(9) . . ?
C40 C41 C46 127.9(10) . . ?
C39 C42 C44 112.5(9) . . ?
C39 C42 C43 109.4(10) . . ?
C44 C42 C43 108.7(10) . . ?
C39 C42 C45 109.6(10) . . ?
C44 C42 C45 109.3(10) . . ?
C43 C42 C45 107.3(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 C48 109.9(9) . . ?
C41 C46 C47 109.4(9) . . ?
C48 C46 C47 108.7(10) . . ?
C41 C46 C49 110.1(9) . . ?
C48 C46 C49 109.7(9) . . ?
C47 C46 C49 109.0(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C51 109.3(9) . . ?
N7 C50 C53 122.7(10) . . ?
C51 C50 C53 128.1(10) . . ?
C52 C51 C50 105.9(9) . . ?
C52 C51 H51 127.0 . . ?
C50 C51 H51 127.0 . . ?
N8 C52 C51 110.5(9) . . ?
N8 C52 C57 121.6(9) . . ?
C51 C52 C57 127.8(9) . . ?
C54 C53 C50 110.4(9) . . ?
C54 C53 C55 109.2(10) . . ?
C50 C53 C55 110.9(9) . . ?
C54 C53 C56 109.4(10) . . ?
C50 C53 C56 109.4(10) . . ?
C55 C53 C56 107.4(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 C60 110.6(9) . . ?
C52 C57 C59 111.0(9) . . ?
C60 C57 C59 109.9(10) . . ?
C52 C57 C58 109.3(10) . . ?
C60 C57 C58 108.2(9) . . ?
C59 C57 C58 107.7(10) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 C62 110(2) . . ?
O3 C61 H61A 109.7 . . ?
C62 C61 H61A 109.7 . . ?
O3 C61 H61B 109.7 . . ?
C62 C61 H61B 109.7 . . ?
H61A C61 H61B 108.2 . . ?
C63 C62 C61 107(2) . . ?
C63 C62 H62A 110.3 . . ?
C61 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C61 C62 H62B 110.3 . . ?
H62A C62 H62B 108.5 . . ?
C62 C63 C64 107(2) . . ?
C62 C63 H63A 110.3 . . ?
C64 C63 H63A 110.3 . . ?
C62 C63 H63B 110.3 . . ?
C64 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
O3 C64 C63 105(2) . . ?
O3 C64 H64A 110.8 . . ?
C63 C64 H64A 110.8 . . ?
O3 C64 H64B 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.8 . . ?
C8 O1 C5 108.8(8) . . ?
C8 O1 Zn1 113.6(6) . . ?
C5 O1 Zn1 114.1(6) . . ?
C8 O1 Zn2 114.0(6) . . ?
C5 O1 Zn2 114.2(6) . . ?
Zn1 O1 Zn2 91.5(3) . . ?
C38 O2 C35 107.9(8) . . ?
C38 O2 Zn4 116.7(7) . . ?
C35 O2 Zn4 113.7(7) . . ?
C38 O2 Zn3 114.1(6) . . ?
C35 O2 Zn3 113.1(7) . . ?
Zn4 O2 Zn3 90.8(3) . . ?
C61 O3 C64 109(2) . . ?
C9 N1 N2 106.6(8) . . ?
C9 N1 Zn1 134.9(7) . . ?
N2 N1 Zn1 117.7(7) . . ?
C11 N2 N1 108.9(9) . . ?
C11 N2 Zn2 134.2(7) . . ?
N1 N2 Zn2 116.6(7) . . ?
C20 N3 N4 106.7(8) . . ?
C20 N3 Zn1 135.7(7) . . ?
N4 N3 Zn1 116.7(6) . . ?
C22 N4 N3 108.6(8) . . ?
C22 N4 Zn2 133.3(7) . . ?
N3 N4 Zn2 117.6(6) . . ?
C39 N5 N6 107.1(9) . . ?
C39 N5 Zn3 135.1(8) . . ?
N6 N5 Zn3 116.7(7) . . ?
C41 N6 N5 107.9(9) . . ?
C41 N6 Zn4 134.6(7) . . ?
N5 N6 Zn4 117.5(6) . . ?
C50 N7 N8 106.7(9) . . ?
C50 N7 Zn3 135.1(7) . . ?
N8 N7 Zn3 118.1(6) . . ?
C52 N8 N7 107.6(8) . . ?
C52 N8 Zn4 136.2(7) . . ?
N7 N8 Zn4 116.2(6) . . ?
C1 Zn1 N3 133.8(4) . . ?
C1 Zn1 N1 126.4(4) . . ?
N3 Zn1 N1 99.5(4) . . ?
C1 Zn1 O1 96.1(4) . . ?
N3 Zn1 O1 87.0(3) . . ?
N1 Zn1 O1 89.8(3) . . ?
C3 Zn2 N2 133.9(4) . . ?
C3 Zn2 N4 126.0(4) . . ?
N2 Zn2 N4 99.9(4) . . ?
C3 Zn2 O1 96.7(4) . . ?
N2 Zn2 O1 86.7(3) . . ?
N4 Zn2 O1 90.0(3) . . ?
C31 Zn3 N7 129.8(5) . . ?
C31 Zn3 N5 130.4(5) . . ?
N7 Zn3 N5 99.4(4) . . ?
C31 Zn3 O2 96.6(4) . . ?
N7 Zn3 O2 91.8(3) . . ?
N5 Zn3 O2 86.8(3) . . ?
C33 Zn4 N6 132.1(4) . . ?
C33 Zn4 N8 126.1(4) . . ?
N6 Zn4 N8 101.5(4) . . ?
C33 Zn4 O2 96.5(4) . . ?
N6 Zn4 O2 85.1(3) . . ?
N8 Zn4 O2 93.0(3) . . ?

_refine_diff_density_max         2.718
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.236

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2025236'
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H54 N8 O2 Zn3'
_chemical_formula_weight         778.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.7664(3)
_cell_length_b                   29.8024(12)
_cell_length_c                   16.0219(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.299(4)
_cell_angle_gamma                90
_cell_volume                     3623.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3286
_cell_measurement_theta_min      3.016
_cell_measurement_theta_max      26.998

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.010
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            17361
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.028
_diffrn_reflns_theta_max         28.598
_diffrn_reflns_theta_full        26.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8162
_reflns_number_gt                7123
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+3.1125P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8162
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0654
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 1.0684(3) -0.00632(7) 0.37871(14) 0.0208(5) Uani 1 1 d . . . . .
H1A H 1.179739 -0.017302 0.415099 0.025 Uiso 1 1 calc R U . . .
H1B H 0.983235 -0.002139 0.416080 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9972(4) -0.04272(8) 0.31367(17) 0.0344(6) Uani 1 1 d . . . . .
H2A H 0.882927 -0.033328 0.279377 0.052 Uiso 1 1 calc R U . . .
H2B H 0.982853 -0.070691 0.343612 0.052 Uiso 1 1 calc R U . . .
H2C H 1.080138 -0.047540 0.276200 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5762(3) 0.21559(8) -0.09917(16) 0.0277(5) Uani 1 1 d . . . . .
H3A H 0.584341 0.228845 -0.154850 0.033 Uiso 1 1 calc R U . . .
H3B H 0.465831 0.197914 -0.108168 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5638(3) 0.25350(8) -0.03719(15) 0.0247(5) Uani 1 1 d . . . . .
H4A H 0.535468 0.241104 0.014933 0.037 Uiso 1 1 calc R U . . .
H4B H 0.471033 0.274480 -0.063769 0.037 Uiso 1 1 calc R U . . .
H4C H 0.676792 0.269340 -0.022801 0.037 Uiso 1 1 calc R U . . .
C5 C 1.3656(3) 0.12808(7) 0.44541(13) 0.0194(4) Uani 1 1 d . . . . .
H5A H 1.278982 0.150278 0.415729 0.023 Uiso 1 1 calc R U . . .
H5B H 1.468537 0.127819 0.418071 0.023 Uiso 1 1 calc R U . . .
C6 C 1.4216(4) 0.13916(8) 0.53951(14) 0.0292(5) Uani 1 1 d . . . . .
H6A H 1.323531 0.152575 0.561567 0.035 Uiso 1 1 calc R U . . .
H6B H 1.523378 0.159956 0.550556 0.035 Uiso 1 1 calc R U . . .
C7 C 1.4721(3) 0.09319(8) 0.57903(14) 0.0290(5) Uani 1 1 d . . . . .
H7A H 1.594634 0.085306 0.576433 0.035 Uiso 1 1 calc R U . . .
H7B H 1.459950 0.092291 0.639284 0.035 Uiso 1 1 calc R U . . .
C8 C 1.3427(3) 0.06219(8) 0.52451(13) 0.0229(5) Uani 1 1 d . . . . .
H8A H 1.398828 0.032993 0.517601 0.027 Uiso 1 1 calc R U . . .
H8B H 1.240201 0.056859 0.550867 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0637(3) 0.14868(8) -0.17660(14) 0.0233(5) Uani 1 1 d . . . . .
H9A H 1.057326 0.115501 -0.177399 0.028 Uiso 1 1 calc R U . . .
H9B H 1.151819 0.158228 -0.125553 0.028 Uiso 1 1 calc R U . . .
C10 C 1.1126(3) 0.16619(9) -0.25771(15) 0.0283(5) Uani 1 1 d . . . . .
H10A H 1.181471 0.143700 -0.282290 0.034 Uiso 1 1 calc R U . . .
H10B H 1.181407 0.194339 -0.246697 0.034 Uiso 1 1 calc R U . . .
C11 C 0.9336(3) 0.17434(9) -0.31639(14) 0.0275(5) Uani 1 1 d . . . . .
H11A H 0.941363 0.196837 -0.360903 0.033 Uiso 1 1 calc R U . . .
H11B H 0.882953 0.146212 -0.344099 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8276(3) 0.19171(9) -0.25493(14) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.844537 0.224454 -0.246547 0.036 Uiso 1 1 calc R U . . .
H12B H 0.700553 0.185628 -0.276467 0.036 Uiso 1 1 calc R U . . .
C13 C 1.4415(3) 0.05104(7) 0.25640(13) 0.0145(4) Uani 1 1 d . . . . .
C14 C 1.4979(3) 0.06330(7) 0.18307(13) 0.0161(4) Uani 1 1 d . . . . .
H14 H 1.611215 0.058621 0.171160 0.019 Uiso 1 1 calc R U . . .
C15 C 1.3547(3) 0.08373(7) 0.13102(12) 0.0137(4) Uani 1 1 d . . . . .
C16 C 1.5396(3) 0.02691(8) 0.33367(14) 0.0222(5) Uani 1 1 d . . . . .
H16A H 1.561743 0.047458 0.382540 0.033 Uiso 1 1 calc R U . . .
H16B H 1.652056 0.015997 0.323143 0.033 Uiso 1 1 calc R U . . .
H16C H 1.469247 0.001424 0.346050 0.033 Uiso 1 1 calc R U . . .
C17 C 1.3362(3) 0.10260(8) 0.04277(13) 0.0206(5) Uani 1 1 d . . . . .
H17A H 1.228633 0.090835 0.005840 0.031 Uiso 1 1 calc R U . . .
H17B H 1.438546 0.093897 0.019730 0.031 Uiso 1 1 calc R U . . .
H17C H 1.329323 0.135396 0.045086 0.031 Uiso 1 1 calc R U . . .
C18 C 0.8546(3) 0.12405(7) 0.36733(12) 0.0150(4) Uani 1 1 d . . . . .
C19 C 0.7434(3) 0.15698(7) 0.32563(13) 0.0162(4) Uani 1 1 d . . . . .
H19 H 0.667723 0.175938 0.349277 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7655(3) 0.15653(7) 0.24194(13) 0.0142(4) Uani 1 1 d . . . . .
C21 C 0.8872(3) 0.11011(8) 0.45955(13) 0.0224(5) Uani 1 1 d . . . . .
H21A H 0.896022 0.077343 0.463482 0.034 Uiso 1 1 calc R U . . .
H21B H 0.789335 0.120330 0.484563 0.034 Uiso 1 1 calc R U . . .
H21C H 0.997344 0.123569 0.490702 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6782(3) 0.18454(7) 0.16738(14) 0.0207(5) Uani 1 1 d . . . . .
H22A H 0.764941 0.204939 0.151552 0.031 Uiso 1 1 calc R U . . .
H22B H 0.582832 0.202046 0.182839 0.031 Uiso 1 1 calc R U . . .
H22C H 0.629687 0.164982 0.118893 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7972(3) 0.04245(7) 0.02604(13) 0.0154(4) Uani 1 1 d . . . . .
C24 C 0.6891(3) 0.03558(7) -0.05372(14) 0.0199(4) Uani 1 1 d . . . . .
H24 H 0.638236 0.008058 -0.076673 0.024 Uiso 1 1 calc R U . . .
C25 C 0.6709(3) 0.07718(7) -0.09288(13) 0.0182(4) Uani 1 1 d . . . . .
C26 C 0.8642(3) 0.00923(7) 0.09536(14) 0.0215(5) Uani 1 1 d . . . . .
H26A H 0.966185 -0.006618 0.082640 0.032 Uiso 1 1 calc R U . . .
H26B H 0.771057 -0.012426 0.098819 0.032 Uiso 1 1 calc R U . . .
H26C H 0.899375 0.024981 0.150043 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5686(3) 0.08969(9) -0.17975(15) 0.0313(6) Uani 1 1 d . . . . .
H27A H 0.504215 0.117649 -0.176131 0.047 Uiso 1 1 calc R U . . .
H27B H 0.484851 0.065708 -0.201752 0.047 Uiso 1 1 calc R U . . .
H27C H 0.649758 0.093894 -0.218312 0.047 Uiso 1 1 calc R U . . .
C28 C 1.1725(3) 0.20543(7) 0.14536(12) 0.0135(4) Uani 1 1 d . . . . .
C29 C 1.1991(3) 0.24152(7) 0.09444(13) 0.0161(4) Uani 1 1 d . . . . .
H29 H 1.276609 0.266191 0.110278 0.019 Uiso 1 1 calc R U . . .
C30 C 1.0883(3) 0.23382(7) 0.01568(13) 0.0154(4) Uani 1 1 d . . . . .
C31 C 1.2526(3) 0.19556(7) 0.23743(13) 0.0177(4) Uani 1 1 d . . . . .
H31A H 1.158616 0.190878 0.268780 0.027 Uiso 1 1 calc R U . . .
H31B H 1.326126 0.220919 0.262406 0.027 Uiso 1 1 calc R U . . .
H31C H 1.325186 0.168443 0.241127 0.027 Uiso 1 1 calc R U . . .
C32 C 1.0619(3) 0.26118(8) -0.06425(14) 0.0229(5) Uani 1 1 d . . . . .
H32A H 1.146075 0.251618 -0.098380 0.034 Uiso 1 1 calc R U . . .
H32B H 1.080738 0.292966 -0.049415 0.034 Uiso 1 1 calc R U . . .
H32C H 0.941480 0.256898 -0.097346 0.034 Uiso 1 1 calc R U . . .
N1 N 1.2726(2) 0.06392(5) 0.24948(10) 0.0127(3) Uani 1 1 d . . . . .
N2 N 1.2188(2) 0.08407(5) 0.17081(10) 0.0119(3) Uani 1 1 d . . . . .
N3 N 0.9415(2) 0.10479(6) 0.31228(10) 0.0122(3) Uani 1 1 d . . . . .
N4 N 0.8846(2) 0.12505(5) 0.23404(10) 0.0116(3) Uani 1 1 d . . . . .
N5 N 0.8418(2) 0.08609(6) 0.03413(10) 0.0127(3) Uani 1 1 d . . . . .
N6 N 0.7632(2) 0.10784(6) -0.04006(10) 0.0148(3) Uani 1 1 d . . . . .
N7 N 1.0531(2) 0.17774(5) 0.09927(10) 0.0116(3) Uani 1 1 d . . . . .
N8 N 0.9997(2) 0.19525(6) 0.01852(10) 0.0132(3) Uani 1 1 d . . . . .
O1 O 1.28762(19) 0.08422(5) 0.44273(9) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.8928(2) 0.16790(5) -0.17572(9) 0.0234(3) Uani 1 1 d . . . . .
Zn1 Zn 1.11467(3) 0.05338(2) 0.33215(2) 0.01267(6) Uani 1 1 d . . . . .
Zn2 Zn 0.99277(3) 0.11632(2) 0.13332(2) 0.01046(6) Uani 1 1 d . . . . .
Zn3 Zn 0.77879(3) 0.17399(2) -0.06240(2) 0.01459(6) 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 1.524(3) . ?
C1 Zn1 1.991(2) . ?
C3 C4 1.521(3) . ?
C3 Zn3 1.991(2) . ?
C5 O1 1.438(2) . ?
C5 C6 1.514(3) . ?
C6 C7 1.525(3) . ?
C7 C8 1.501(3) . ?
C8 O1 1.446(2) . ?
C9 O2 1.448(3) . ?
C9 C10 1.522(3) . ?
C10 C11 1.523(3) . ?
C11 C12 1.504(3) . ?
C12 O2 1.448(3) . ?
C13 N1 1.348(3) . ?
C13 C14 1.387(3) . ?
C13 C16 1.493(3) . ?
C14 C15 1.381(3) . ?
C15 N2 1.345(2) . ?
C15 C17 1.500(3) . ?
C18 N3 1.348(2) . ?
C18 C19 1.382(3) . ?
C18 C21 1.503(3) . ?
C19 C20 1.388(3) . ?
C20 N4 1.343(3) . ?
C20 C22 1.496(3) . ?
C23 N5 1.345(3) . ?
C23 C24 1.386(3) . ?
C23 C26 1.496(3) . ?
C24 C25 1.383(3) . ?
C25 N6 1.344(3) . ?
C25 C27 1.495(3) . ?
C28 N7 1.340(3) . ?
C28 C29 1.392(3) . ?
C28 C31 1.503(3) . ?
C29 C30 1.387(3) . ?
C30 N8 1.345(3) . ?
C30 C32 1.495(3) . ?
N1 N2 1.378(2) . ?
N1 Zn1 2.0123(16) . ?
N2 Zn2 1.9788(16) . ?
N3 N4 1.377(2) . ?
N3 Zn1 2.0185(17) . ?
N4 Zn2 1.9886(15) . ?
N5 N6 1.377(2) . ?
N5 Zn2 1.9793(17) . ?
N6 Zn3 2.0118(17) . ?
N7 N8 1.375(2) . ?
N7 Zn2 1.9940(16) . ?
N8 Zn3 2.0196(17) . ?
O1 Zn1 2.1849(14) . ?
O2 Zn3 2.1908(14) . ?

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
C2 C1 Zn1 116.61(15) . . ?
C4 C3 Zn3 115.18(16) . . ?
O1 C5 C6 104.95(17) . . ?
C5 C6 C7 102.21(18) . . ?
C8 C7 C6 103.33(18) . . ?
O1 C8 C7 106.26(17) . . ?
O2 C9 C10 105.59(18) . . ?
C9 C10 C11 102.74(19) . . ?
C12 C11 C10 101.88(19) . . ?
O2 C12 C11 105.49(19) . . ?
N1 C13 C14 109.42(18) . . ?
N1 C13 C16 121.40(18) . . ?
C14 C13 C16 129.18(19) . . ?
C15 C14 C13 105.59(17) . . ?
N2 C15 C14 109.24(17) . . ?
N2 C15 C17 121.12(18) . . ?
C14 C15 C17 129.63(18) . . ?
N3 C18 C19 109.56(17) . . ?
N3 C18 C21 121.51(18) . . ?
C19 C18 C21 128.92(19) . . ?
C18 C19 C20 105.48(18) . . ?
N4 C20 C19 109.13(18) . . ?
N4 C20 C22 121.24(17) . . ?
C19 C20 C22 129.64(19) . . ?
N5 C23 C24 108.94(19) . . ?
N5 C23 C26 121.76(19) . . ?
C24 C23 C26 129.3(2) . . ?
C25 C24 C23 105.62(19) . . ?
N6 C25 C24 109.53(18) . . ?
N6 C25 C27 121.5(2) . . ?
C24 C25 C27 128.9(2) . . ?
N7 C28 C29 108.95(17) . . ?
N7 C28 C31 120.91(17) . . ?
C29 C28 C31 130.13(19) . . ?
C30 C29 C28 105.35(18) . . ?
N8 C30 C29 109.47(18) . . ?
N8 C30 C32 121.15(19) . . ?
C29 C30 C32 129.38(19) . . ?
C13 N1 N2 107.43(15) . . ?
C13 N1 Zn1 128.32(13) . . ?
N2 N1 Zn1 124.15(12) . . ?
C15 N2 N1 108.32(16) . . ?
C15 N2 Zn2 126.52(13) . . ?
N1 N2 Zn2 124.46(12) . . ?
C18 N3 N4 107.50(16) . . ?
C18 N3 Zn1 129.03(13) . . ?
N4 N3 Zn1 123.39(12) . . ?
C20 N4 N3 108.33(15) . . ?
C20 N4 Zn2 125.93(13) . . ?
N3 N4 Zn2 124.92(12) . . ?
C23 N5 N6 108.31(16) . . ?
C23 N5 Zn2 127.88(14) . . ?
N6 N5 Zn2 123.81(13) . . ?
C25 N6 N5 107.60(16) . . ?
C25 N6 Zn3 126.75(14) . . ?
N5 N6 Zn3 125.62(13) . . ?
C28 N7 N8 108.63(15) . . ?
C28 N7 Zn2 126.15(13) . . ?
N8 N7 Zn2 124.39(12) . . ?
C30 N8 N7 107.61(16) . . ?
C30 N8 Zn3 128.09(14) . . ?
N7 N8 Zn3 121.98(12) . . ?
C5 O1 C8 110.14(16) . . ?
C5 O1 Zn1 126.09(12) . . ?
C8 O1 Zn1 123.76(12) . . ?
C9 O2 C12 109.62(16) . . ?
C9 O2 Zn3 125.03(12) . . ?
C12 O2 Zn3 123.90(13) . . ?
C1 Zn1 N1 124.75(8) . . ?
C1 Zn1 N3 124.74(8) . . ?
N1 Zn1 N3 104.87(6) . . ?
C1 Zn1 O1 101.59(8) . . ?
N1 Zn1 O1 96.46(6) . . ?
N3 Zn1 O1 94.73(6) . . ?
N2 Zn2 N5 110.97(7) . . ?
N2 Zn2 N4 108.53(7) . . ?
N5 Zn2 N4 115.52(7) . . ?
N2 Zn2 N7 106.50(7) . . ?
N5 Zn2 N7 109.37(7) . . ?
N4 Zn2 N7 105.44(7) . . ?
C3 Zn3 N6 126.09(9) . . ?
C3 Zn3 N8 120.29(9) . . ?
N6 Zn3 N8 105.56(7) . . ?
C3 Zn3 O2 103.88(8) . . ?
N6 Zn3 O2 96.69(6) . . ?
N8 Zn3 O2 96.88(6) . . ?

_refine_diff_density_max         0.483
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2025238'
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_shelx               
;
PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.883 
RESPONSE: Crystal structure was refined as a 2-component twin, 
all attempts to improve the solution failed. Compound has sparticular
tendency for complex twinning.

__vrf_PLAT341_shelx
PROBLEM: Low Bond Precision on  C-C Bonds ........0.03 Ang
RESPONSE: The data quality  was poor. Crystal structure was refined as a 2-component twin, 
all attempts to obtained better crystal failed
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H46.24 N4 Zn2'
_chemical_formula_weight         545.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9820(15)
_cell_length_b                   18.677(3)
_cell_length_c                   14.857(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.536(8)
_cell_angle_gamma                90
_cell_volume                     2871.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3202
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      25.350

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             1161
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.689
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4641
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         25.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measured_fraction_theta_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_point_group_measured_fraction_full 0.883
_reflns_number_total             4641
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1077P)²+74.7764P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4641
_refine_ls_number_parameters     340
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.1877
_refine_ls_wR_factor_ref         0.4252
_refine_ls_wR_factor_gt          0.4182
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003

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
C5 C 0.6838(17) 0.1073(9) 0.3158(13) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.809(2) 0.0797(13) 0.3604(15) 0.069(6) Uani 1 1 d . . . . .
H6 H 0.838272 0.054105 0.417230 0.083 Uiso 1 1 calc R U . . .
C7 C 0.879(2) 0.0992(12) 0.3005(15) 0.063(6) Uani 1 1 d . . . . .
C8 C 0.5722(19) 0.1089(11) 0.3543(14) 0.054(5) Uani 1 1 d . . . . .
C9 C 0.4485(19) 0.0867(13) 0.2726(15) 0.064(6) Uani 1 1 d . . . . .
H9A H 0.397588 0.055598 0.297233 0.096 Uiso 1 1 calc R U . . .
H9B H 0.471923 0.062083 0.224033 0.096 Uiso 1 1 calc R U . . .
H9C H 0.399250 0.128646 0.245683 0.096 Uiso 1 1 calc R U . . .
C10 C 0.554(3) 0.1794(13) 0.394(2) 0.091(9) Uani 1 1 d . . . . .
H10A H 0.468057 0.181848 0.398013 0.136 Uiso 1 1 calc R U . . .
H10B H 0.564427 0.216970 0.353441 0.136 Uiso 1 1 calc R U . . .
H10C H 0.615997 0.184977 0.456884 0.136 Uiso 1 1 calc R U . . .
C11 C 0.602(3) 0.0543(14) 0.435(2) 0.099(10) Uani 1 1 d . . . . .
H11A H 0.670535 0.072132 0.489379 0.149 Uiso 1 1 calc R U . . .
H11B H 0.628617 0.010069 0.414258 0.149 Uiso 1 1 calc R U . . .
H11C H 0.526399 0.046366 0.452089 0.149 Uiso 1 1 calc R U . . .
C12 C 1.019(2) 0.0853(13) 0.3143(13) 0.080(3) Uani 1 1 d D U . . .
C15 C 1.045(2) 0.0737(16) 0.2217(14) 0.080(3) Uani 1 1 d D U . . .
H15A H 0.977827 0.044752 0.179595 0.120 Uiso 1 1 calc R U . . .
H15B H 1.126752 0.049781 0.234599 0.120 Uiso 1 1 calc R U . . .
H15C H 1.047899 0.119068 0.192091 0.120 Uiso 1 1 calc R U . . .
C16 C 0.4883(19) 0.1198(11) -0.0715(14) 0.0548(14) Uani 1 1 d . U . . .
C17 C 0.5562(19) 0.1087(10) -0.1315(15) 0.0545(14) Uani 1 1 d . U . . .
H17 H 0.523970 0.089677 -0.192769 0.065 Uiso 1 1 calc R U . . .
C18 C 0.684(2) 0.1311(11) -0.0848(15) 0.0544(14) Uani 1 1 d . U . . .
C19 C 0.345(2) 0.1073(11) -0.0890(15) 0.0554(15) Uani 1 1 d . U . . .
C20 C 0.328(2) 0.0761(11) -0.0004(14) 0.0556(16) Uani 1 1 d . U . . .
H20A H 0.345152 0.112273 0.048211 0.083 Uiso 1 1 calc R U . . .
H20B H 0.386623 0.036908 0.022088 0.083 Uiso 1 1 calc R U . . .
H20C H 0.240640 0.059282 -0.014979 0.083 Uiso 1 1 calc R U . . .
C21 C 0.289(2) 0.0536(11) -0.1775(14) 0.0557(16) Uani 1 1 d . U . . .
H21A H 0.330999 0.007949 -0.161430 0.084 Uiso 1 1 calc R U . . .
H21B H 0.306041 0.072866 -0.232187 0.084 Uiso 1 1 calc R U . . .
H21C H 0.197893 0.047964 -0.192001 0.084 Uiso 1 1 calc R U . . .
C22 C 0.272(2) 0.1724(11) -0.1133(14) 0.0556(16) Uani 1 1 d . U . . .
H22A H 0.184981 0.164067 -0.114947 0.083 Uiso 1 1 calc R U . . .
H22B H 0.271088 0.188568 -0.174824 0.083 Uiso 1 1 calc R U . . .
H22C H 0.311195 0.208333 -0.066239 0.083 Uiso 1 1 calc R U . . .
C23 C 0.8000(19) 0.1318(11) -0.1218(14) 0.0546(15) Uani 1 1 d . U . . .
C24 C 0.7562(19) 0.0995(11) -0.2226(14) 0.0548(16) Uani 1 1 d . U . . .
H24A H 0.827291 0.099596 -0.246587 0.082 Uiso 1 1 calc R U . . .
H24B H 0.686660 0.127551 -0.263986 0.082 Uiso 1 1 calc R U . . .
H24C H 0.727385 0.051249 -0.220327 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8411(19) 0.2097(11) -0.1233(14) 0.0547(16) Uani 1 1 d . U . . .
H25A H 0.813119 0.237022 -0.079123 0.082 Uiso 1 1 calc R U . . .
H25B H 0.802609 0.228777 -0.186473 0.082 Uiso 1 1 calc R U . . .
H25C H 0.933507 0.212200 -0.105285 0.082 Uiso 1 1 calc R U . . .
C26 C 0.9055(19) 0.0880(11) -0.0532(14) 0.0546(16) Uani 1 1 d . U . . .
H26A H 0.976249 0.083457 -0.077119 0.082 Uiso 1 1 calc R U . . .
H26B H 0.872838 0.041344 -0.046631 0.082 Uiso 1 1 calc R U . . .
H26C H 0.934791 0.111298 0.007896 0.082 Uiso 1 1 calc R U . . .
Zn1 Zn 0.54072(19) 0.18838(13) 0.12792(15) 0.0479(7) Uani 1 1 d . U . . .
Zn2 Zn 0.8342(2) 0.18795(15) 0.11709(17) 0.0577(8) Uani 1 1 d . U . . .
N1 N 0.6826(14) 0.1390(8) 0.2340(11) 0.047(3) Uani 1 1 d . U . . .
N2 N 0.7997(14) 0.1309(8) 0.2220(11) 0.047(3) Uani 1 1 d . U . . .
N3 N 0.5702(16) 0.1447(9) 0.0123(12) 0.0545(14) Uani 1 1 d . U . . .
N4 N 0.6872(16) 0.1533(9) 0.0022(12) 0.0543(14) Uani 1 1 d . U . . .
C1 C 0.4345(17) 0.2678(10) 0.1395(14) 0.0485(10) Uani 1 1 d . U . . .
H1A H 0.349037 0.247065 0.124395 0.058 Uiso 0.60(3) 1 calc R U P A -1
H1B H 0.463117 0.277320 0.207597 0.058 Uiso 0.60(3) 1 calc R U P A -1
C2 C 0.411(3) 0.3353(17) 0.099(2) 0.0485(12) Uani 0.60(3) 1 d . U P A -1
H2A H 0.351520 0.360335 0.122109 0.073 Uiso 0.300(14) 1 calc R U P A -1
H2B H 0.490752 0.361496 0.115001 0.073 Uiso 0.300(14) 1 calc R U P A -1
H2C H 0.374856 0.330759 0.030475 0.073 Uiso 0.300(14) 1 calc R U P A -1
H2D H 0.459899 0.341391 0.056281 0.073 Uiso 0.300(14) 1 calc R U P A -1
H2E H 0.320666 0.340230 0.063389 0.073 Uiso 0.300(14) 1 calc R U P A -1
H2F H 0.436563 0.370967 0.147915 0.073 Uiso 0.300(14) 1 calc R U P A -1
C2A C 0.306(4) 0.255(3) 0.136(3) 0.0486(12) Uani 0.40(3) 1 d . U P A 2
H2A1 H 0.266169 0.299634 0.142764 0.073 Uiso 0.200(14) 1 calc R U P A 2
H2A2 H 0.258057 0.233551 0.075946 0.073 Uiso 0.200(14) 1 calc R U P A 2
H2A3 H 0.306337 0.223468 0.187088 0.073 Uiso 0.200(14) 1 calc R U P A 2
H2A4 H 0.287539 0.204801 0.127768 0.073 Uiso 0.200(14) 1 calc R U P A 2
H2A5 H 0.295651 0.270884 0.194586 0.073 Uiso 0.200(14) 1 calc R U P A 2
H2A6 H 0.247371 0.280967 0.083444 0.073 Uiso 0.200(14) 1 calc R U P A 2
C3 C 0.9595(18) 0.2660(12) 0.1372(15) 0.0579(11) Uani 1 1 d . U . . .
H3A H 0.908219 0.307370 0.107989 0.070 Uiso 0.52(3) 1 calc R U P B -1
H3B H 0.988204 0.274735 0.205483 0.070 Uiso 0.52(3) 1 calc R U P B -1
C4 C 1.068(3) 0.272(2) 0.114(3) 0.0580(12) Uani 0.52(3) 1 d . U P B -1
H4A H 1.107486 0.317324 0.133996 0.087 Uiso 0.262(14) 1 calc R U P B -1
H4B H 1.127081 0.234217 0.144542 0.087 Uiso 0.262(14) 1 calc R U P B -1
H4C H 1.045977 0.267309 0.045684 0.087 Uiso 0.262(14) 1 calc R U P B -1
H4D H 1.079543 0.228576 0.082152 0.087 Uiso 0.262(14) 1 calc R U P B -1
H4E H 1.059948 0.311683 0.071606 0.087 Uiso 0.262(14) 1 calc R U P B -1
H4F H 1.141052 0.278591 0.170464 0.087 Uiso 0.262(14) 1 calc R U P B -1
C4A C 0.946(4) 0.327(2) 0.107(3) 0.0580(12) Uani 0.48(3) 1 d . U P B 2
H4A1 H 1.027118 0.351471 0.130627 0.087 Uiso 0.238(14) 1 calc R U P B 2
H4A2 H 0.916503 0.325988 0.038710 0.087 Uiso 0.238(14) 1 calc R U P B 2
H4A3 H 0.883500 0.350913 0.128652 0.087 Uiso 0.238(14) 1 calc R U P B 2
H4A4 H 0.857629 0.334111 0.068032 0.087 Uiso 0.238(14) 1 calc R U P B 2
H4A5 H 0.968244 0.359593 0.159950 0.087 Uiso 0.238(14) 1 calc R U P B 2
H4A6 H 1.001247 0.334668 0.070008 0.087 Uiso 0.238(14) 1 calc R U P B 2
C13 C 1.087(4) 0.026(2) 0.382(2) 0.080(3) Uani 0.63(3) 1 d D U P C -1
H13A H 1.175386 0.023323 0.384095 0.120 Uiso 0.316(17) 1 calc R U P C -1
H13B H 1.085046 0.036554 0.444811 0.120 Uiso 0.316(17) 1 calc R U P C -1
H13C H 1.044573 -0.018449 0.360255 0.120 Uiso 0.316(17) 1 calc R U P C -1
H13D H 1.027951 0.004295 0.408679 0.120 Uiso 0.316(17) 1 calc R U P C -1
H13E H 1.118291 -0.008935 0.347963 0.120 Uiso 0.316(17) 1 calc R U P C -1
H13F H 1.158764 0.046067 0.432520 0.120 Uiso 0.316(17) 1 calc R U P C -1
C14 C 1.098(3) 0.1532(19) 0.352(3) 0.080(3) Uani 0.63(3) 1 d D U P C -1
H14A H 1.187427 0.144287 0.361006 0.120 Uiso 0.316(17) 1 calc R U P C -1
H14B H 1.067004 0.191464 0.307176 0.120 Uiso 0.316(17) 1 calc R U P C -1
H14C H 1.089374 0.166448 0.412215 0.120 Uiso 0.316(17) 1 calc R U P C -1
H14D H 1.041776 0.190512 0.359258 0.120 Uiso 0.316(17) 1 calc R U P C -1
H14E H 1.162200 0.143336 0.413089 0.120 Uiso 0.316(17) 1 calc R U P C -1
H14F H 1.139830 0.168351 0.308050 0.120 Uiso 0.316(17) 1 calc R U P C -1
C13A C 1.030(7) 0.010(2) 0.355(5) 0.080(3) Uani 0.37(3) 1 d D U P C 2
H13G H 1.117049 -0.007457 0.368475 0.120 Uiso 0.184(17) 1 calc R U P C 2
H13H H 1.010122 0.010369 0.413341 0.120 Uiso 0.184(17) 1 calc R U P C 2
H13I H 0.971229 -0.021388 0.309887 0.120 Uiso 0.184(17) 1 calc R U P C 2
H13J H 0.948551 -0.004860 0.359327 0.120 Uiso 0.184(17) 1 calc R U P C 2
H13K H 1.055478 -0.022686 0.314460 0.120 Uiso 0.184(17) 1 calc R U P C 2
H13L H 1.094371 0.009071 0.417915 0.120 Uiso 0.184(17) 1 calc R U P C 2
C14A C 1.111(5) 0.119(4) 0.404(4) 0.080(3) Uani 0.37(3) 1 d D U P C 2
H14G H 1.198627 0.107795 0.408285 0.120 Uiso 0.184(17) 1 calc R U P C 2
H14H H 1.099428 0.169618 0.401604 0.120 Uiso 0.184(17) 1 calc R U P C 2
H14I H 1.094758 0.099697 0.458734 0.120 Uiso 0.184(17) 1 calc R U P C 2
H14J H 1.063249 0.143612 0.437463 0.120 Uiso 0.184(17) 1 calc R U P C 2
H14K H 1.162447 0.081788 0.444145 0.120 Uiso 0.184(17) 1 calc R U P C 2
H14L H 1.167117 0.151710 0.387015 0.120 Uiso 0.184(17) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C5 N1 1.35(2) . ?
C5 C6 1.40(3) . ?
C5 C8 1.52(3) . ?
C6 C7 1.41(3) . ?
C6 H6 0.9300 . ?
C7 N2 1.34(3) . ?
C7 C12 1.50(3) . ?
C8 C10 1.49(3) . ?
C8 C11 1.52(3) . ?
C8 C9 1.55(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14A 1.51(2) . ?
C12 C13 1.51(2) . ?
C12 C15 1.51(2) . ?
C12 C13A 1.53(2) . ?
C12 C14 1.53(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.35(3) . ?
C16 C17 1.36(3) . ?
C16 C19 1.53(3) . ?
C17 C18 1.40(3) . ?
C17 H17 0.9300 . ?
C18 N4 1.35(2) . ?
C18 C23 1.55(3) . ?
C19 C22 1.43(3) . ?
C19 C20 1.51(3) . ?
C19 C21 1.60(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C26 1.50(3) . ?
C23 C25 1.53(3) . ?
C23 C24 1.54(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Zn1 C1 1.930(19) . ?
Zn1 N3 2.024(16) . ?
Zn1 N1 2.030(15) . ?
Zn2 C3 1.96(2) . ?
Zn2 N4 2.023(17) . ?
Zn2 N2 2.025(16) . ?
N1 N2 1.364(19) . ?
N3 N4 1.35(2) . ?
C1 C2 1.38(3) . ?
C1 C2A 1.42(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C2A H2A4 0.9600 . ?
C2A H2A5 0.9600 . ?
C2A H2A6 0.9600 . ?
C3 C4A 1.21(5) . ?
C3 C4 1.35(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C4 H4F 0.9600 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C4A H4A4 0.9600 . ?
C4A H4A5 0.9600 . ?
C4A H4A6 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C13A H13G 0.9600 . ?
C13A H13H 0.9600 . ?
C13A H13I 0.9600 . ?
C13A H13J 0.9600 . ?
C13A H13K 0.9600 . ?
C13A H13L 0.9600 . ?
C14A H14G 0.9600 . ?
C14A H14H 0.9600 . ?
C14A H14I 0.9600 . ?
C14A H14J 0.9600 . ?
C14A H14K 0.9600 . ?
C14A H14L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C5 C6 107.5(17) . . ?
N1 C5 C8 124.5(16) . . ?
C6 C5 C8 127.8(18) . . ?
C5 C6 C7 105.2(18) . . ?
C5 C6 H6 127.4 . . ?
C7 C6 H6 127.4 . . ?
N2 C7 C6 109.3(17) . . ?
N2 C7 C12 122.2(19) . . ?
C6 C7 C12 128(2) . . ?
C10 C8 C5 113.9(18) . . ?
C10 C8 C11 108(2) . . ?
C5 C8 C11 107.1(19) . . ?
C10 C8 C9 110(2) . . ?
C5 C8 C9 107.9(16) . . ?
C11 C8 C9 110.0(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C14A 114(3) . . ?
C7 C12 C13 118(2) . . ?
C7 C12 C15 113.4(16) . . ?
C14A C12 C15 126(3) . . ?
C13 C12 C15 107(2) . . ?
C7 C12 C13A 99(3) . . ?
C14A C12 C13A 95(4) . . ?
C15 C12 C13A 102(3) . . ?
C7 C12 C14 110(2) . . ?
C13 C12 C14 105(2) . . ?
C15 C12 C14 101(2) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 108.4(18) . . ?
N3 C16 C19 122.7(17) . . ?
C17 C16 C19 129.0(19) . . ?
C16 C17 C18 107.9(19) . . ?
C16 C17 H17 126.1 . . ?
C18 C17 H17 126.1 . . ?
N4 C18 C17 105.7(17) . . ?
N4 C18 C23 125.1(18) . . ?
C17 C18 C23 129.2(18) . . ?
C22 C19 C20 109.1(17) . . ?
C22 C19 C16 111.7(17) . . ?
C20 C19 C16 109.4(17) . . ?
C22 C19 C21 107.4(17) . . ?
C20 C19 C21 110.6(16) . . ?
C16 C19 C21 108.7(16) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 111.3(17) . . ?
C26 C23 C24 111.5(17) . . ?
C25 C23 C24 110.9(16) . . ?
C26 C23 C18 107.2(16) . . ?
C25 C23 C18 107.2(17) . . ?
C24 C23 C18 108.4(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 Zn1 N3 131.2(7) . . ?
C1 Zn1 N1 127.6(7) . . ?
N3 Zn1 N1 100.2(6) . . ?
C3 Zn2 N4 133.5(8) . . ?
C3 Zn2 N2 125.2(8) . . ?
N4 Zn2 N2 100.3(6) . . ?
C5 N1 N2 110.1(15) . . ?
C5 N1 Zn1 132.3(12) . . ?
N2 N1 Zn1 117.4(12) . . ?
C7 N2 N1 107.6(16) . . ?
C7 N2 Zn2 132.0(14) . . ?
N1 N2 Zn2 118.0(12) . . ?
N4 N3 C16 107.7(16) . . ?
N4 N3 Zn1 118.3(13) . . ?
C16 N3 Zn1 132.5(14) . . ?
C18 N4 N3 110.2(16) . . ?
C18 N4 Zn2 131.9(13) . . ?
N3 N4 Zn2 117.7(12) . . ?
C2 C1 Zn1 133.6(18) . . ?
C2A C1 Zn1 120(2) . . ?
C2 C1 H1A 103.8 . . ?
Zn1 C1 H1A 103.8 . . ?
C2 C1 H1B 103.8 . . ?
Zn1 C1 H1B 103.8 . . ?
H1A C1 H1B 105.4 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
H2A4 C2A H2A5 109.5 . . ?
H2A4 C2A H2A6 109.5 . . ?
H2A5 C2A H2A6 109.5 . . ?
C4A C3 Zn2 130(2) . . ?
C4 C3 Zn2 131(2) . . ?
C4 C3 H3A 104.6 . . ?
Zn2 C3 H3A 104.6 . . ?
C4 C3 H3B 104.6 . . ?
Zn2 C3 H3B 104.6 . . ?
H3A C3 H3B 105.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C3 C4A H4A1 109.5 . . ?
C3 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
H4A4 C4A H4A5 109.5 . . ?
H4A4 C4A H4A6 109.5 . . ?
H4A5 C4A H4A6 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C12 C13A H13G 109.5 . . ?
C12 C13A H13H 109.5 . . ?
H13G C13A H13H 109.5 . . ?
C12 C13A H13I 109.5 . . ?
H13G C13A H13I 109.5 . . ?
H13H C13A H13I 109.5 . . ?
H13J C13A H13K 109.5 . . ?
H13J C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C12 C14A H14G 109.5 . . ?
C12 C14A H14H 109.5 . . ?
H14G C14A H14H 109.5 . . ?
C12 C14A H14I 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
H14J C14A H14K 109.5 . . ?
H14J C14A H14L 109.5 . . ?
H14K C14A H14L 109.5 . . ?

_refine_diff_density_max         1.268
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2025237'
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H70 N8 Zn3'
_chemical_formula_weight         859.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.0604(4)
_cell_length_b                   18.0359(6)
_cell_length_c                   17.1111(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.433(3)
_cell_angle_gamma                90
_cell_volume                     4335.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3946
_cell_measurement_theta_min      2.960
_cell_measurement_theta_max      27.465

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.683
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_reflns_number            24508
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9372
_reflns_number_gt                6448
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9372
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5624(2) 0.15196(19) 0.2958(2) 0.0231(8) Uani 1 1 d . . . . .
H1A H 0.577215 0.140762 0.241038 0.028 Uiso 1 1 calc R U . . .
H1B H 0.614274 0.183162 0.318957 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5552(2) 0.0793(2) 0.3426(2) 0.0310(9) Uani 1 1 d . . . . .
H2A H 0.548090 0.090879 0.398014 0.047 Uiso 1 1 calc R U . . .
H2B H 0.613080 0.049938 0.336735 0.047 Uiso 1 1 calc R U . . .
H2C H 0.499817 0.050961 0.322803 0.047 Uiso 1 1 calc R U . . .
C3 C -0.1686(2) 0.1497(2) 0.4003(2) 0.0262(8) Uani 1 1 d . . . . .
H3A H -0.181072 0.128088 0.452043 0.031 Uiso 1 1 calc R U . . .
H3B H -0.220210 0.185422 0.386916 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1699(2) 0.0877(2) 0.3389(3) 0.0356(10) Uani 1 1 d . . . . .
H4A H -0.162261 0.109303 0.286974 0.053 Uiso 1 1 calc R U . . .
H4B H -0.230729 0.061230 0.339540 0.053 Uiso 1 1 calc R U . . .
H4C H -0.117653 0.053095 0.350947 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4555(2) 0.32593(18) 0.4190(2) 0.0168(7) Uani 1 1 d . . . . .
C6 C 0.3997(2) 0.36575(18) 0.46847(19) 0.0176(7) Uani 1 1 d . . . . .
H6 H 0.420131 0.402676 0.505045 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3069(2) 0.34038(18) 0.4535(2) 0.0175(7) Uani 1 1 d . . . . .
C8 C 0.5627(2) 0.32735(18) 0.4125(2) 0.0188(7) Uani 1 1 d . . . . .
H8 H 0.577656 0.315643 0.357264 0.023 Uiso 1 1 calc R U . . .
C9 C 0.6030(2) 0.40392(19) 0.4328(2) 0.0252(8) Uani 1 1 d . . . . .
H9A H 0.577714 0.440247 0.394710 0.038 Uiso 1 1 calc R U . . .
H9B H 0.672555 0.402610 0.431348 0.038 Uiso 1 1 calc R U . . .
H9C H 0.584490 0.418054 0.485329 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6092(2) 0.26807(19) 0.4659(2) 0.0243(8) Uani 1 1 d . . . . .
H10A H 0.595765 0.278964 0.520481 0.036 Uiso 1 1 calc R U . . .
H10B H 0.678132 0.268124 0.459762 0.036 Uiso 1 1 calc R U . . .
H10C H 0.583237 0.219242 0.451643 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2177(2) 0.36348(18) 0.49326(19) 0.0178(7) Uani 1 1 d . . . . .
H11 H 0.161728 0.353331 0.456821 0.021 Uiso 1 1 calc R U . . .
C12 C 0.2207(2) 0.44632(19) 0.5104(2) 0.0297(9) Uani 1 1 d . . . . .
H12A H 0.272017 0.456740 0.549448 0.045 Uiso 1 1 calc R U . . .
H12B H 0.159755 0.462007 0.530629 0.045 Uiso 1 1 calc R U . . .
H12C H 0.232431 0.473524 0.462172 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2054(2) 0.31934(19) 0.5683(2) 0.0269(8) Uani 1 1 d . . . . .
H13A H 0.201071 0.266387 0.555793 0.040 Uiso 1 1 calc R U . . .
H13B H 0.147083 0.335273 0.592775 0.040 Uiso 1 1 calc R U . . .
H13C H 0.260236 0.328020 0.604413 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3230(2) 0.14491(18) 0.16176(18) 0.0141(7) Uani 1 1 d . . . . .
C15 C 0.2330(2) 0.11762(17) 0.1446(2) 0.0165(7) Uani 1 1 d . . . . .
H15 H 0.211359 0.092555 0.098317 0.020 Uiso 1 1 calc R U . . .
C16 C 0.1804(2) 0.13464(17) 0.20953(19) 0.0153(7) Uani 1 1 d . . . . .
C17 C 0.4104(2) 0.13989(18) 0.11379(19) 0.0174(7) Uani 1 1 d . . . . .
H17 H 0.457720 0.177063 0.134771 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4562(2) 0.06252(18) 0.1213(2) 0.0242(8) Uani 1 1 d . . . . .
H18A H 0.471016 0.051631 0.176591 0.036 Uiso 1 1 calc R U . . .
H18B H 0.514893 0.061471 0.092437 0.036 Uiso 1 1 calc R U . . .
H18C H 0.411750 0.025223 0.099658 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3874(2) 0.1584(2) 0.0280(2) 0.0271(9) Uani 1 1 d . . . . .
H19A H 0.342744 0.121673 0.005680 0.041 Uiso 1 1 calc R U . . .
H19B H 0.446107 0.157718 -0.000854 0.041 Uiso 1 1 calc R U . . .
H19C H 0.358602 0.207860 0.024254 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0772(2) 0.11810(18) 0.2239(2) 0.0181(7) Uani 1 1 d . . . . .
H20 H 0.066578 0.126221 0.280694 0.022 Uiso 1 1 calc R U . . .
C21 C 0.0530(2) 0.0371(2) 0.2040(2) 0.0293(9) Uani 1 1 d . . . . .
H21A H 0.062777 0.028150 0.148466 0.044 Uiso 1 1 calc R U . . .
H21B H -0.013613 0.027326 0.215180 0.044 Uiso 1 1 calc R U . . .
H21C H 0.094432 0.004172 0.235785 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0105(2) 0.1704(2) 0.1761(2) 0.0241(8) Uani 1 1 d . . . . .
H22A H 0.026321 0.221974 0.189105 0.036 Uiso 1 1 calc R U . . .
H22B H -0.055626 0.160375 0.188555 0.036 Uiso 1 1 calc R U . . .
H22C H 0.018482 0.162078 0.120130 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2110(2) 0.12324(18) 0.49256(19) 0.0163(7) Uani 1 1 d . . . . .
C24 C 0.1587(2) 0.10410(18) 0.5565(2) 0.0181(7) Uani 1 1 d . . . . .
H24 H 0.179822 0.076289 0.601042 0.022 Uiso 1 1 calc R U . . .
C25 C 0.0690(2) 0.13409(18) 0.54156(19) 0.0165(7) Uani 1 1 d . . . . .
C26 C 0.3130(2) 0.10481(19) 0.4757(2) 0.0188(7) Uani 1 1 d . . . . .
H26 H 0.325223 0.121471 0.421306 0.023 Uiso 1 1 calc R U . . .
C27 C 0.3824(2) 0.1447(2) 0.5318(2) 0.0274(9) Uani 1 1 d . . . . .
H27A H 0.371488 0.198267 0.528346 0.041 Uiso 1 1 calc R U . . .
H27B H 0.447766 0.133544 0.517912 0.041 Uiso 1 1 calc R U . . .
H27C H 0.372678 0.127918 0.585377 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3284(2) 0.02079(19) 0.4802(2) 0.0295(9) Uani 1 1 d . . . . .
H28A H 0.315436 0.003288 0.532907 0.044 Uiso 1 1 calc R U . . .
H28B H 0.394353 0.009223 0.468500 0.044 Uiso 1 1 calc R U . . .
H28C H 0.285119 -0.003879 0.442013 0.044 Uiso 1 1 calc R U . . .
C29 C -0.0178(2) 0.12880(18) 0.5901(2) 0.0179(7) Uani 1 1 d . . . . .
H29 H -0.065710 0.165443 0.568959 0.022 Uiso 1 1 calc R U . . .
C30 C 0.0062(2) 0.1487(2) 0.6756(2) 0.0250(8) Uani 1 1 d . . . . .
H30A H 0.048218 0.110695 0.699097 0.037 Uiso 1 1 calc R U . . .
H30B H -0.052599 0.151181 0.704270 0.037 Uiso 1 1 calc R U . . .
H30C H 0.038287 0.196903 0.678164 0.037 Uiso 1 1 calc R U . . .
C31 C -0.0623(2) 0.05122(19) 0.5831(2) 0.0250(8) Uani 1 1 d . . . . .
H31A H -0.077629 0.040075 0.527967 0.038 Uiso 1 1 calc R U . . .
H31B H -0.120690 0.049710 0.612454 0.038 Uiso 1 1 calc R U . . .
H31C H -0.017141 0.014367 0.604554 0.038 Uiso 1 1 calc R U . . .
C32 C 0.0948(2) 0.34736(18) 0.26704(19) 0.0170(7) Uani 1 1 d . . . . .
C33 C 0.0035(2) 0.37610(18) 0.25286(19) 0.0181(7) Uani 1 1 d . . . . .
H33 H -0.014222 0.415577 0.218499 0.022 Uiso 1 1 calc R U . . .
C34 C -0.0554(2) 0.33570(18) 0.29871(19) 0.0162(7) Uani 1 1 d . . . . .
C35 C 0.1859(2) 0.36933(19) 0.2303(2) 0.0197(7) Uani 1 1 d . . . . .
H35 H 0.239948 0.347103 0.262129 0.024 Uiso 1 1 calc R U . . .
C36 C 0.1979(2) 0.45353(19) 0.2320(2) 0.0318(9) Uani 1 1 d . . . . .
H36A H 0.144715 0.476744 0.202309 0.048 Uiso 1 1 calc R U . . .
H36B H 0.257904 0.466916 0.208438 0.048 Uiso 1 1 calc R U . . .
H36C H 0.198867 0.470935 0.286254 0.048 Uiso 1 1 calc R U . . .
C37 C 0.1896(2) 0.3390(2) 0.1476(2) 0.0254(8) Uani 1 1 d . . . . .
H37A H 0.186358 0.284695 0.149057 0.038 Uiso 1 1 calc R U . . .
H37B H 0.249294 0.354264 0.124790 0.038 Uiso 1 1 calc R U . . .
H37C H 0.135660 0.358300 0.115734 0.038 Uiso 1 1 calc R U . . .
C38 C -0.1622(2) 0.34111(19) 0.3052(2) 0.0190(7) Uani 1 1 d . . . . .
H38 H -0.178517 0.325642 0.359100 0.023 Uiso 1 1 calc R U . . .
C39 C -0.2133(2) 0.2887(2) 0.2460(2) 0.0262(8) Uani 1 1 d . . . . .
H39A H -0.199740 0.304055 0.192725 0.039 Uiso 1 1 calc R U . . .
H39B H -0.282123 0.290700 0.252896 0.039 Uiso 1 1 calc R U . . .
H39C H -0.190631 0.237845 0.254856 0.039 Uiso 1 1 calc R U . . .
C40 C -0.1963(2) 0.4208(2) 0.2920(2) 0.0298(9) Uani 1 1 d . . . . .
H40A H -0.162401 0.453756 0.329235 0.045 Uiso 1 1 calc R U . . .
H40B H -0.264831 0.423704 0.299734 0.045 Uiso 1 1 calc R U . . .
H40C H -0.183408 0.436109 0.238482 0.045 Uiso 1 1 calc R U . . .
N1 N 0.39988(17) 0.27862(14) 0.37595(16) 0.0153(6) Uani 1 1 d . . . . .
N2 N 0.30711(16) 0.28846(14) 0.39740(16) 0.0158(6) Uani 1 1 d . . . . .
N3 N 0.32619(16) 0.17713(15) 0.23256(16) 0.0154(6) Uani 1 1 d . . . . .
N4 N 0.23654(16) 0.17025(14) 0.26324(15) 0.0144(6) Uani 1 1 d . . . . .
N5 N 0.15577(16) 0.16304(15) 0.44167(15) 0.0154(6) Uani 1 1 d . . . . .
N6 N 0.06666(16) 0.17011(15) 0.47306(16) 0.0171(6) Uani 1 1 d . . . . .
N7 N 0.09093(17) 0.29270(15) 0.31996(16) 0.0160(6) Uani 1 1 d . . . . .
N8 N -0.00335(17) 0.28449(15) 0.33983(16) 0.0167(6) Uani 1 1 d . . . . .
Zn1 Zn 0.44054(2) 0.20542(2) 0.29846(2) 0.01677(11) Uani 1 1 d . . . . .
Zn2 Zn 0.19774(2) 0.22703(2) 0.35583(2) 0.01453(10) Uani 1 1 d . . . . .
Zn3 Zn -0.04631(2) 0.20261(2) 0.40683(2) 0.01813(11) 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 1.541(5) . ?
C1 Zn1 1.969(3) . ?
C3 C4 1.533(5) . ?
C3 Zn3 1.965(3) . ?
C5 N1 1.354(4) . ?
C5 C6 1.380(4) . ?
C5 C8 1.516(4) . ?
C6 C7 1.396(4) . ?
C7 N2 1.341(4) . ?
C7 C11 1.511(4) . ?
C8 C9 1.527(4) . ?
C8 C10 1.534(5) . ?
C11 C12 1.523(4) . ?
C11 C13 1.526(5) . ?
C14 N3 1.343(4) . ?
C14 C15 1.379(4) . ?
C14 C17 1.509(4) . ?
C15 C16 1.396(4) . ?
C16 N4 1.349(4) . ?
C16 C20 1.511(4) . ?
C17 C19 1.526(5) . ?
C17 C18 1.540(4) . ?
C20 C21 1.535(4) . ?
C20 C22 1.541(4) . ?
C23 N5 1.349(4) . ?
C23 C24 1.388(4) . ?
C23 C26 1.511(4) . ?
C24 C25 1.385(4) . ?
C25 N6 1.339(4) . ?
C25 C29 1.508(4) . ?
C26 C27 1.521(4) . ?
C26 C28 1.532(5) . ?
C29 C30 1.530(5) . ?
C29 C31 1.535(4) . ?
C32 N7 1.341(4) . ?
C32 C33 1.395(4) . ?
C32 C35 1.504(4) . ?
C33 C34 1.374(4) . ?
C34 N8 1.357(4) . ?
C34 C38 1.513(4) . ?
C35 C37 1.520(5) . ?
C35 C36 1.528(5) . ?
C38 C40 1.529(5) . ?
C38 C39 1.541(5) . ?
N1 N2 1.381(3) . ?
N1 Zn1 1.973(3) . ?
N2 Zn2 2.001(2) . ?
N3 N4 1.391(3) . ?
N3 Zn1 1.991(2) . ?
N4 Zn2 1.982(3) . ?
N5 N6 1.390(3) . ?
N5 Zn2 1.978(3) . ?
N6 Zn3 2.000(2) . ?
N7 N8 1.390(3) . ?
N7 Zn2 1.989(3) . ?
N8 Zn3 1.980(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Zn1 109.1(2) . . ?
C4 C3 Zn3 112.2(2) . . ?
N1 C5 C6 109.3(3) . . ?
N1 C5 C8 121.6(3) . . ?
C6 C5 C8 129.0(3) . . ?
C5 C6 C7 105.5(3) . . ?
N2 C7 C6 109.3(3) . . ?
N2 C7 C11 122.8(3) . . ?
C6 C7 C11 127.9(3) . . ?
C5 C8 C9 111.0(3) . . ?
C5 C8 C10 110.1(3) . . ?
C9 C8 C10 110.5(3) . . ?
C7 C11 C12 109.9(3) . . ?
C7 C11 C13 111.1(3) . . ?
C12 C11 C13 110.7(3) . . ?
N3 C14 C15 110.0(3) . . ?
N3 C14 C17 121.4(3) . . ?
C15 C14 C17 128.6(3) . . ?
C14 C15 C16 105.4(3) . . ?
N4 C16 C15 109.4(3) . . ?
N4 C16 C20 121.4(3) . . ?
C15 C16 C20 129.2(3) . . ?
C14 C17 C19 111.4(3) . . ?
C14 C17 C18 110.8(3) . . ?
C19 C17 C18 110.5(3) . . ?
C16 C20 C21 110.9(3) . . ?
C16 C20 C22 111.1(3) . . ?
C21 C20 C22 109.9(3) . . ?
N5 C23 C24 109.3(3) . . ?
N5 C23 C26 121.3(3) . . ?
C24 C23 C26 129.4(3) . . ?
C25 C24 C23 105.5(3) . . ?
N6 C25 C24 109.8(3) . . ?
N6 C25 C29 121.4(3) . . ?
C24 C25 C29 128.7(3) . . ?
C23 C26 C27 111.4(3) . . ?
C23 C26 C28 109.9(3) . . ?
C27 C26 C28 110.5(3) . . ?
C25 C29 C30 111.1(3) . . ?
C25 C29 C31 110.6(3) . . ?
C30 C29 C31 111.1(3) . . ?
N7 C32 C33 109.1(3) . . ?
N7 C32 C35 122.4(3) . . ?
C33 C32 C35 128.5(3) . . ?
C34 C33 C32 106.0(3) . . ?
N8 C34 C33 109.4(3) . . ?
N8 C34 C38 121.4(3) . . ?
C33 C34 C38 129.2(3) . . ?
C32 C35 C37 111.0(3) . . ?
C32 C35 C36 110.4(3) . . ?
C37 C35 C36 111.6(3) . . ?
C34 C38 C40 110.8(3) . . ?
C34 C38 C39 110.4(3) . . ?
C40 C38 C39 110.3(3) . . ?
C5 N1 N2 107.7(2) . . ?
C5 N1 Zn1 127.6(2) . . ?
N2 N1 Zn1 124.64(19) . . ?
C7 N2 N1 108.1(2) . . ?
C7 N2 Zn2 128.0(2) . . ?
N1 N2 Zn2 123.7(2) . . ?
C14 N3 N4 107.8(2) . . ?
C14 N3 Zn1 128.1(2) . . ?
N4 N3 Zn1 122.1(2) . . ?
C16 N4 N3 107.4(3) . . ?
C16 N4 Zn2 128.1(2) . . ?
N3 N4 Zn2 122.67(19) . . ?
C23 N5 N6 107.7(3) . . ?
C23 N5 Zn2 127.5(2) . . ?
N6 N5 Zn2 122.4(2) . . ?
C25 N6 N5 107.7(2) . . ?
C25 N6 Zn3 128.9(2) . . ?
N5 N6 Zn3 121.0(2) . . ?
C32 N7 N8 108.0(2) . . ?
C32 N7 Zn2 126.5(2) . . ?
N8 N7 Zn2 125.2(2) . . ?
C34 N8 N7 107.5(3) . . ?
C34 N8 Zn3 129.6(2) . . ?
N7 N8 Zn3 122.6(2) . . ?
C1 Zn1 N1 128.35(13) . . ?
C1 Zn1 N3 122.99(13) . . ?
N1 Zn1 N3 107.59(10) . . ?
N5 Zn2 N4 113.14(11) . . ?
N5 Zn2 N7 109.36(10) . . ?
N4 Zn2 N7 106.91(11) . . ?
N5 Zn2 N2 107.94(11) . . ?
N4 Zn2 N2 109.68(10) . . ?
N7 Zn2 N2 109.80(11) . . ?
C3 Zn3 N8 128.10(13) . . ?
C3 Zn3 N6 124.19(13) . . ?
N8 Zn3 N6 106.99(10) . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_nowa
_database_code_depnum_ccdc_archive 'CCDC 2025240'
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_audit_creation_date             2020-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C26 H36 N4 O2 Zn2'
_chemical_formula_sum            'C26 H36 N4 O2 Zn2'
_chemical_formula_weight         567.39
_chemical_oxdiff_formula         'C40 H30 N4 O4 Zn2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   12.2907(9)
_cell_length_b                   16.3872(10)
_cell_length_c                   13.4133(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.417(8)
_cell_angle_gamma                90
_cell_volume                     2547.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1978
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.0220
_cell_measurement_theta_min      3.5310
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4790
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_F_000             1186.8169
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5259
_diffrn_reflns_theta_full        26.9978
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9835
_diffrn_measured_fraction_theta_max 0.9835
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  77.00   1.00   90.00    --   27.49  57.00 -30.00   70
  2  ω     43.00  84.00   1.00   90.00    --   27.49-119.00  91.00   41
  3  ω     12.00  88.00   1.00   90.00    --   27.49  77.00 150.00   76
  4  ω    -45.00  46.00   1.00   90.00    --   27.49 -77.00  30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0303894000
_diffrn_orient_matrix_UB_12      -0.0298989000
_diffrn_orient_matrix_UB_13      -0.0185263000
_diffrn_orient_matrix_UB_21      -0.0208309000
_diffrn_orient_matrix_UB_22      -0.0307902000
_diffrn_orient_matrix_UB_23      0.0261196000
_diffrn_orient_matrix_UB_31      -0.0488859000
_diffrn_orient_matrix_UB_32      -0.0054432000
_diffrn_orient_matrix_UB_33      -0.0460527000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       'ω scans'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2281
_reflns_number_total             2737
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         1.5187
_refine_diff_density_min         -0.8272
_refine_diff_density_rms         0.1324
_refine_ls_d_res_high            0.7828
_refine_ls_d_res_low             6.3252
_refine_ls_goodness_of_fit_ref   1.0447
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.0447
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²+0.4170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1602
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c)
;
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_refinement_flags_posn
C1 C 0.0046(3) 0.3099(2) 0.0985(3) 0.0321(7) Uani 1.000000 .
H1a H 0.0498(3) 0.3247(2) 0.1722(3) 0.0385(9) Uiso 1.000000 R
H1b H -0.0481(3) 0.2651(2) 0.1017(3) 0.0385(9) Uiso 1.000000 R
C2 C -0.0693(3) 0.3840(2) 0.0466(3) 0.0388(8) Uani 1.000000 .
H2a H -0.0188(3) 0.4292(5) 0.0424(17) 0.0582(12) Uiso 1.000000 GR
H2b H -0.1193(15) 0.3693(5) -0.0247(8) 0.0582(12) Uiso 1.000000 GR
H2c H -0.1167(16) 0.4007(9) 0.0890(11) 0.0582(12) Uiso 1.000000 GR
C3 C -0.0937(3) 0.2232(2) -0.1710(3) 0.0378(8) Uani 1.000000 .
H3a H -0.1111(3) 0.2080(2) -0.2462(3) 0.0454(10) Uiso 1.000000 R
H3b H -0.0932(3) 0.2834(2) -0.1654(3) 0.0454(10) Uiso 1.000000 R
C4 C -0.1820(3) 0.1866(2) -0.1276(3) 0.0398(8) Uani 1.000000 .
H4a H -0.2052(3) 0.2267(2) -0.0831(3) 0.0477(10) Uiso 1.000000 R
H4b H -0.2516(3) 0.1688(2) -0.1856(3) 0.0477(10) Uiso 1.000000 R
C5 C -0.1203(3) 0.1131(3) -0.0612(3) 0.0432(9) Uani 1.000000 .
H5a H -0.1044(3) 0.1231(3) 0.0152(3) 0.0518(11) Uiso 1.000000 R
H5b H -0.1672(3) 0.0629(3) -0.0820(3) 0.0518(11) Uiso 1.000000 R
C6 C -0.0091(3) 0.1063(2) -0.0862(3) 0.0419(9) Uani 1.000000 .
H6a H 0.0532(3) 0.0829(2) -0.0257(3) 0.0502(10) Uiso 1.000000 R
H6b H -0.0199(3) 0.0715(2) -0.1491(3) 0.0502(10) Uiso 1.000000 R
C7 C 0.1216(3) 0.4019(2) -0.1171(3) 0.0331(7) Uani 1.000000 .
H7 H 0.0552(3) 0.4266(2) -0.1089(3) 0.0397(9) Uiso 1.000000 R
C8 C 0.3216(3) 0.0707(2) 0.1868(2) 0.0312(7) Uani 1.000000 .
C9 C 0.3356(3) 0.0059(2) 0.2595(3) 0.0354(8) Uani 1.000000 .
H9 H 0.3973(3) -0.0318(2) 0.2712(3) 0.0424(9) Uiso 1.000000 R
C10 C 0.2582(3) -0.0012(2) 0.3129(3) 0.0368(8) Uani 1.000000 .
H10 H 0.2666(3) -0.0442(2) 0.3623(3) 0.0441(9) Uiso 1.000000 R
C11 C 0.1660(3) 0.0549(2) 0.2951(3) 0.0365(8) Uani 1.000000 .
H11 H 0.1133(3) 0.0481(2) 0.3327(3) 0.0438(9) Uiso 1.000000 R
C12 C 0.1503(3) 0.1186(2) 0.2256(3) 0.0352(8) Uani 1.000000 .
H12 H 0.0886(3) 0.1562(2) 0.2151(3) 0.0422(9) Uiso 1.000000 R
C13 C 0.2296(3) 0.1263(2) 0.1697(3) 0.0309(7) Uani 1.000000 .
N1 N 0.1747(2) 0.33636(17) -0.0646(2) 0.0316(6) Uani 1.000000 .
N2 N 0.2325(2) 0.18287(18) 0.0955(2) 0.0316(6) Uani 1.000000 .
O1 O 0.0174(2) 0.18937(15) -0.10630(18) 0.0350(6) Uani 1.000000 .
Zn1 Zn 0.11313(3) 0.26732(2) 0.02997(3) 0.0307(2) Uani 1.000000 .


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 1.537(5) . ?
C1 Zn1 1.981(3) . ?
C3 C4 1.516(5) . ?
C3 O1 1.462(4) . ?
C4 C5 1.539(5) . ?
C5 C6 1.516(6) . ?
C6 O1 1.446(4) . ?
C7 C8 1.413(5) 7 ?
C7 N1 1.330(4) . ?
C8 C9 1.412(5) . ?
C8 C13 1.410(5) . ?
C9 C10 1.373(5) . ?
C10 C11 1.417(5) . ?
C11 C12 1.370(5) . ?
C12 C13 1.419(5) . ?
C13 N2 1.370(4) . ?
N1 N2 1.373(4) 7 ?
N1 Zn1 2.025(3) . ?
N2 Zn1 1.996(3) . ?
O1 Zn1 2.220(2) . ?

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
Zn1 C1 C2 117.1(2) . . ?
O1 C3 C4 105.6(3) . . ?
C5 C4 C3 104.7(3) . . ?
C6 C5 C4 103.7(3) . . ?
O1 C6 C5 104.3(3) . . ?
N1 C7 C8 110.1(3) . 7 ?
C9 C8 C7 136.3(3) . 7 ?
C13 C8 C7 103.4(3) . 7 ?
C13 C8 C9 120.3(3) . . ?
C10 C9 C8 118.5(3) . . ?
C11 C10 C9 120.8(3) . . ?
C12 C11 C10 122.2(3) . . ?
C13 C12 C11 117.4(3) . . ?
C12 C13 C8 120.8(3) . . ?
N2 C13 C8 110.0(3) . . ?
N2 C13 C12 129.2(3) . . ?
N2 N1 C7 109.6(3) 7 . ?
Zn1 N1 C7 124.3(2) . . ?
Zn1 N1 N2 125.6(2) . 7 ?
N1 N2 C13 106.8(3) 7 . ?
Zn1 N2 C13 126.6(2) . . ?
Zn1 N2 N1 126.0(2) . 7 ?
C6 O1 C3 104.1(3) . . ?
Zn1 O1 C3 113.9(2) . . ?
Zn1 O1 C6 118.6(2) . . ?
N1 Zn1 C1 122.90(13) . . ?
N2 Zn1 C1 123.34(13) . . ?
N2 Zn1 N1 106.86(11) . . ?
O1 Zn1 C1 109.31(12) . . ?
O1 Zn1 N1 90.69(10) . . ?
O1 Zn1 N2 94.28(10) . . ?

_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 4.911
_oxdiff_exptl_absorpt_empirical_full_min 0.479
