# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 1923850'
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2020-02-25 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            'C42 H56 N4 O4 Zn'
_chemical_formula_weight         746.27

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

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

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

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

_cell_length_a                   10.8277(9)
_cell_length_b                   13.0401(9)
_cell_length_c                   15.7196(13)
_cell_angle_alpha                96.621(2)
_cell_angle_beta                 101.707(3)
_cell_angle_gamma                102.6800(10)
_cell_volume                     2090.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      25.09

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   0.910
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41720
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         28.378
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10359
_reflns_number_gt                6148
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+2.3568P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10359
_refine_ls_number_parameters     497
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45322(4) 0.47108(3) 0.31598(2) 0.04594(12) Uani 1 1 d . . . A 1
O3 O 0.3566(2) 0.56762(15) 0.26599(14) 0.0530(6) Uani 1 1 d . . . A 1
N1 N 0.5386(2) 0.40464(18) 0.41901(15) 0.0414(6) Uani 1 1 d . . . A 1
N2 N 0.5927(2) 0.60354(18) 0.39167(15) 0.0411(6) Uani 1 1 d . . . A 1
O2 O 0.3127(2) 0.34296(17) 0.27919(15) 0.0610(6) Uani 1 1 d . . . A 1
O1 O 0.5616(2) 0.44746(19) 0.22421(16) 0.0689(7) Uani 1 1 d . . . A 1
H1 H 0.608099 0.500024 0.218522 0.083 Uiso 1 1 d R U . A 1
C33 C 0.6579(3) 0.4701(2) 0.46924(17) 0.0387(6) Uani 1 1 d . . . A 1
C32 C 0.6879(3) 0.5768(2) 0.45372(17) 0.0381(6) Uani 1 1 d . . . A 1
C1 C 0.4919(3) 0.3088(2) 0.43316(19) 0.0422(7) Uani 1 1 d . . . A 1
H1A H 0.539724 0.286905 0.480713 0.051 Uiso 1 1 calc R U . A 1
C34 C 0.7490(3) 0.4364(2) 0.52736(19) 0.0463(7) Uani 1 1 d . . . A 1
H34A H 0.729128 0.367136 0.539098 0.056 Uiso 1 1 calc R U . A 1
C2 C 0.3766(3) 0.2345(2) 0.38406(19) 0.0419(7) Uani 1 1 d . . . A 1
C35 C 0.8691(3) 0.5041(2) 0.56815(18) 0.0446(7) Uani 1 1 d . . . A 1
C21 C 0.2095(3) 0.6290(3) 0.1176(2) 0.0523(8) Uani 1 1 d . . . A 1
C36 C 0.8997(3) 0.6089(2) 0.55232(18) 0.0448(7) Uani 1 1 d . . . A 1
C37 C 0.8081(3) 0.6444(2) 0.49683(18) 0.0458(7) Uani 1 1 d . . . A 1
H37A H 0.827187 0.714891 0.488088 0.055 Uiso 1 1 calc R U . A 1
C15 C 0.4035(3) 0.6620(2) 0.25124(18) 0.0399(6) Uani 1 1 d . . . A 1
C7 C 0.2935(3) 0.2534(2) 0.30725(19) 0.0438(7) Uani 1 1 d . . . A 1
C20 C 0.3344(3) 0.7013(2) 0.17898(18) 0.0413(7) Uani 1 1 d . . . A 1
C3 C 0.3450(3) 0.1353(2) 0.4135(2) 0.0472(7) Uani 1 1 d . . . A 1
H3A H 0.399269 0.124476 0.463871 0.057 Uiso 1 1 calc R U . A 1
C16 C 0.5227(3) 0.7306(2) 0.30399(18) 0.0417(7) Uani 1 1 d . . . A 1
C17 C 0.5670(3) 0.8348(2) 0.2857(2) 0.0487(8) Uani 1 1 d . . . A 1
H17A H 0.643872 0.878874 0.321501 0.058 Uiso 1 1 calc R U . A 1
C12 C 0.1788(4) 0.2071(4) 0.1068(2) 0.0788(12) Uani 1 1 d . . . A 1
H12A H 0.220896 0.150979 0.096020 0.118 Uiso 1 1 calc R U . A 1
H12B H 0.123257 0.213431 0.052742 0.118 Uiso 1 1 calc R U . A 1
H12C H 0.243481 0.273134 0.129500 0.118 Uiso 1 1 calc R U . A 1
C6 C 0.1839(3) 0.1674(2) 0.2601(2) 0.0465(7) Uani 1 1 d . . . A 1
C19 C 0.3863(3) 0.8020(2) 0.16576(19) 0.0467(7) Uani 1 1 d . . . A 1
H19A H 0.341433 0.826021 0.118222 0.056 Uiso 1 1 calc R U . A 1
C18 C 0.5015(3) 0.8726(2) 0.2178(2) 0.0473(7) Uani 1 1 d . . . A 1
C38 C 1.0319(4) 0.6792(3) 0.5884(2) 0.0582(9) Uani 1 1 d . . . A 1
C14 C 0.6076(3) 0.6985(2) 0.37053(19) 0.0461(7) Uani 1 1 d . . . A 1
H14A H 0.681267 0.750153 0.402368 0.055 Uiso 1 1 calc R U . A 1
C39 C 0.9671(3) 0.4636(3) 0.6232(2) 0.0539(8) Uani 1 1 d . . . A 1
C4 C 0.2390(3) 0.0553(2) 0.3714(2) 0.0483(8) Uani 1 1 d . . . A 1
N3 N 1.0412(3) 0.4312(3) 0.6629(2) 0.0788(10) Uani 1 1 d . . . A 1
C8 C 0.2041(4) -0.0519(3) 0.4028(2) 0.0617(9) Uani 1 1 d . . . A 1
C5 C 0.1616(3) 0.0751(2) 0.2945(2) 0.0511(8) Uani 1 1 d . . . A 1
H5A H 0.089382 0.020823 0.264494 0.061 Uiso 1 1 calc R U . A 1
N4 N 1.1289(4) 0.7265(3) 0.6098(2) 0.0925(12) Uani 1 1 d . . . A 1
C22 C 0.2413(4) 0.5318(3) 0.0711(2) 0.0743(11) Uani 1 1 d . . . A 1
H22A H 0.305710 0.554982 0.038768 0.111 Uiso 1 1 calc R U . A 1
H22B H 0.274482 0.491828 0.114044 0.111 Uiso 1 1 calc R U . A 1
H22C H 0.163771 0.487533 0.031159 0.111 Uiso 1 1 calc R U . A 1
O4 O 0.7511(3) 0.6145(3) 0.2135(2) 0.1171(13) Uani 1 1 d . . . B 1
H4A H 0.818934 0.622926 0.250896 0.176 Uiso 1 1 calc R U . B 1
C10 C 0.0974(3) 0.1814(3) 0.1739(2) 0.0591(9) Uani 1 1 d . . . A 1
C23 C 0.1068(3) 0.5924(3) 0.1693(3) 0.0673(10) Uani 1 1 d . . . A 1
H23A H 0.087052 0.653557 0.198373 0.101 Uiso 1 1 calc R U . A 1
H23B H 0.029114 0.548204 0.129439 0.101 Uiso 1 1 calc R U . A 1
H23C H 0.139826 0.552499 0.212324 0.101 Uiso 1 1 calc R U . A 1
C25 C 0.5495(4) 0.9824(3) 0.1945(2) 0.0619(9) Uani 1 1 d . U . A 1
C24 C 0.1484(4) 0.6868(3) 0.0462(3) 0.0838(13) Uani 1 1 d . . . A 1
H24A H 0.127485 0.748230 0.073783 0.126 Uiso 1 1 calc R U . A 1
H24B H 0.209241 0.708724 0.011085 0.126 Uiso 1 1 calc R U . A 1
H24C H 0.070475 0.639268 0.009243 0.126 Uiso 1 1 calc R U . A 1
C13 C 0.0302(4) 0.2705(4) 0.1914(3) 0.0853(13) Uani 1 1 d . . . A 1
H13A H -0.020843 0.254009 0.233589 0.128 Uiso 1 1 calc R U . A 1
H13B H 0.094748 0.336522 0.214141 0.128 Uiso 1 1 calc R U . A 1
H13C H -0.025476 0.276819 0.137383 0.128 Uiso 1 1 calc R U . A 1
C11 C -0.0089(4) 0.0783(4) 0.1317(3) 0.1049(18) Uani 1 1 d . . . A 1
H11A H 0.031207 0.021126 0.120163 0.157 Uiso 1 1 calc R U . A 1
H11B H -0.064225 0.060797 0.171307 0.157 Uiso 1 1 calc R U . A 1
H11C H -0.059973 0.088911 0.077462 0.157 Uiso 1 1 calc R U . A 1
C27 C 0.5943(5) 0.9687(4) 0.1095(3) 0.1094(16) Uani 1 1 d . U . A 1
H27A H 0.523578 0.924856 0.063629 0.164 Uiso 1 1 calc R U . A 1
H27B H 0.622029 1.037292 0.093160 0.164 Uiso 1 1 calc R U . A 1
H27C H 0.665600 0.935404 0.117805 0.164 Uiso 1 1 calc R U . A 1
C28 C 0.4389(5) 1.0366(4) 0.1773(5) 0.131(2) Uani 1 1 d . U . A 1
H28A H 0.367564 0.991109 0.132846 0.196 Uiso 1 1 calc R U . A 1
H28B H 0.410864 1.050492 0.230671 0.196 Uiso 1 1 calc R U . A 1
H28C H 0.468247 1.102681 0.157488 0.196 Uiso 1 1 calc R U . A 1
C30 C 0.7709(6) 0.6857(6) 0.1536(4) 0.129(2) Uani 1 1 d . . . B 1
H30A H 0.798395 0.758477 0.184951 0.154 Uiso 1 1 calc R U . B 1
H30B H 0.838934 0.672406 0.125382 0.154 Uiso 1 1 calc R U . B 1
C26 C 0.6626(6) 1.0509(4) 0.2634(4) 0.157(3) Uani 1 1 d . U . A 1
H26A H 0.731318 1.014907 0.273142 0.236 Uiso 1 1 calc R U . A 1
H26B H 0.693264 1.117081 0.244142 0.236 Uiso 1 1 calc R U . A 1
H26C H 0.635882 1.064892 0.317325 0.236 Uiso 1 1 calc R U . A 1
C29 C 0.6552(7) 0.6719(6) 0.0899(4) 0.150(3) Uani 1 1 d . . . B 1
H29A H 0.668936 0.720466 0.049254 0.224 Uiso 1 1 calc R U . B 1
H29B H 0.628796 0.600015 0.058648 0.224 Uiso 1 1 calc R U . B 1
H29C H 0.588358 0.685870 0.118068 0.224 Uiso 1 1 calc R U . B 1
C42 C 0.6536(9) 0.3300(5) 0.1482(6) 0.209(5) Uani 1 1 d . . . A 1
H42A H 0.622898 0.260197 0.112887 0.314 Uiso 1 1 calc R U . A 1
H42B H 0.688387 0.380229 0.113676 0.314 Uiso 1 1 calc R U . A 1
H42C H 0.720541 0.329042 0.198358 0.314 Uiso 1 1 calc R U . A 1
C9 C 0.1899(15) -0.1417(6) 0.3281(6) 0.102(4) Uani 0.568(12) 1 d . . P A 1
H9A H 0.101866 -0.136966 0.283376 0.153 Uiso 0.568(12) 1 d R U P A 1
H9B H 0.249597 -0.136606 0.298417 0.153 Uiso 0.568(12) 1 d R U P A 1
H9C H 0.158897 -0.210256 0.344827 0.153 Uiso 0.568(12) 1 d R U P A 1
C40 C 0.3173(14) -0.0656(8) 0.4757(9) 0.127(5) Uani 0.568(12) 1 d . U P A 1
H40A H 0.349218 -0.012830 0.524993 0.190 Uiso 0.568(12) 1 d R U P A 1
H40B H 0.302918 -0.135930 0.490552 0.190 Uiso 0.568(12) 1 d R U P A 1
H40C H 0.393627 -0.062290 0.444142 0.190 Uiso 0.568(12) 1 d R U P A 1
C43 C 0.0900(16) -0.0603(12) 0.4365(13) 0.150(6) Uani 0.568(12) 1 d . U P A 1
H43A H 0.016611 -0.046547 0.403458 0.225 Uiso 0.568(12) 1 d R U P A 1
H43B H 0.069231 -0.123167 0.463318 0.225 Uiso 0.568(12) 1 d R U P A 1
H43C H 0.121431 0.000653 0.491958 0.225 Uiso 0.568(12) 1 d R U P A 1
C41 C 0.5624(13) 0.3562(10) 0.1733(12) 0.133(5) Uani 0.568(12) 1 d . U P A 1
C45 C 0.227(2) -0.0333(12) 0.5030(8) 0.114(6) Uani 0.432(12) 1 d . U P A 2
C46 C 0.283(2) -0.1219(13) 0.3751(16) 0.133(7) Uani 0.432(12) 1 d . U P A 2
C44 C 0.0510(15) -0.1042(13) 0.3699(12) 0.124(7) Uani 0.432(12) 1 d . U P A 2
C47 C 0.6223(13) 0.3533(8) 0.2264(7) 0.067(3) Uani 0.432(12) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.935(2) . ?
Zn1 O3 1.942(2) . ?
Zn1 N1 2.073(2) . ?
Zn1 O1 2.073(2) . ?
Zn1 N2 2.081(2) . ?
O3 C15 1.291(3) . ?
N1 C1 1.303(3) . ?
N1 C33 1.402(3) . ?
N2 C14 1.304(3) . ?
N2 C32 1.401(3) . ?
O2 C7 1.285(3) . ?
O1 C41 1.358(11) . ?
O1 H1 0.7824 . ?
C33 C34 1.386(4) . ?
C33 C32 1.419(4) . ?
C32 C37 1.390(4) . ?
C1 C2 1.414(4) . ?
C1 H1A 0.9300 . ?
C34 C35 1.382(4) . ?
C34 H34A 0.9300 . ?
C2 C3 1.419(4) . ?
C2 C7 1.433(4) . ?
C35 C36 1.396(4) . ?
C35 C39 1.460(4) . ?
C21 C22 1.530(5) . ?
C21 C23 1.532(5) . ?
C21 C20 1.533(4) . ?
C21 C24 1.542(4) . ?
C36 C37 1.379(4) . ?
C36 C38 1.479(5) . ?
C37 H37A 0.9300 . ?
C15 C16 1.429(4) . ?
C15 C20 1.438(4) . ?
C7 C6 1.443(4) . ?
C20 C19 1.368(4) . ?
C3 C4 1.361(4) . ?
C3 H3A 0.9300 . ?
C16 C14 1.412(4) . ?
C16 C17 1.421(4) . ?
C17 C18 1.361(4) . ?
C17 H17A 0.9300 . ?
C12 C10 1.527(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 C5 1.370(4) . ?
C6 C10 1.536(4) . ?
C19 C18 1.407(4) . ?
C19 H19A 0.9300 . ?
C18 C25 1.525(4) . ?
C38 N4 1.059(4) . ?
C14 H14A 0.9300 . ?
C39 N3 1.103(4) . ?
C4 C5 1.410(4) . ?
C4 C8 1.530(4) . ?
C8 C43 1.427(11) . ?
C8 C9 1.518(9) . ?
C8 C40 1.556(10) . ?
C5 H5A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O4 C30 1.410(6) . ?
O4 H4A 0.8200 . ?
C10 C13 1.527(6) . ?
C10 C11 1.542(5) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C26 1.494(5) . ?
C25 C28 1.514(6) . ?
C25 C27 1.516(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 C29 1.399(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C42 C41 1.234(12) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C9 H9A 1.0819 . ?
C9 H9B 0.8672 . ?
C9 H9C 0.9685 . ?
C40 H40A 0.9259 . ?
C40 H40B 0.9598 . ?
C40 H40C 1.0428 . ?
C43 H43A 0.9215 . ?
C43 H43B 0.9690 . ?
C43 H43C 1.0530 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O3 96.93(9) . . ?
O2 Zn1 N1 89.75(9) . . ?
O3 Zn1 N1 153.69(10) . . ?
O2 Zn1 O1 100.26(11) . . ?
O3 Zn1 O1 101.68(10) . . ?
N1 Zn1 O1 102.11(10) . . ?
O2 Zn1 N2 163.02(10) . . ?
O3 Zn1 N2 88.35(8) . . ?
N1 Zn1 N2 78.78(9) . . ?
O1 Zn1 N2 94.40(10) . . ?
C15 O3 Zn1 127.32(19) . . ?
C1 N1 C33 122.4(2) . . ?
C1 N1 Zn1 124.08(19) . . ?
C33 N1 Zn1 113.36(17) . . ?
C14 N2 C32 122.2(2) . . ?
C14 N2 Zn1 122.94(19) . . ?
C32 N2 Zn1 113.13(17) . . ?
C7 O2 Zn1 132.05(19) . . ?
C41 O1 Zn1 129.9(6) . . ?
C41 O1 H1 116.7 . . ?
Zn1 O1 H1 113.5 . . ?
C34 C33 N1 125.0(3) . . ?
C34 C33 C32 119.0(3) . . ?
N1 C33 C32 115.9(2) . . ?
C37 C32 N2 125.3(3) . . ?
C37 C32 C33 119.1(3) . . ?
N2 C32 C33 115.6(2) . . ?
N1 C1 C2 127.1(3) . . ?
N1 C1 H1A 116.5 . . ?
C2 C1 H1A 116.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C1 C2 C3 116.5(3) . . ?
C1 C2 C7 124.0(3) . . ?
C3 C2 C7 119.4(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 C39 119.6(3) . . ?
C36 C35 C39 120.0(3) . . ?
C22 C21 C23 109.7(3) . . ?
C22 C21 C20 109.3(3) . . ?
C23 C21 C20 110.9(3) . . ?
C22 C21 C24 107.8(3) . . ?
C23 C21 C24 107.2(3) . . ?
C20 C21 C24 111.8(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C38 119.5(3) . . ?
C35 C36 C38 121.0(3) . . ?
C36 C37 C32 121.3(3) . . ?
C36 C37 H37A 119.3 . . ?
C32 C37 H37A 119.3 . . ?
O3 C15 C16 122.7(2) . . ?
O3 C15 C20 119.5(3) . . ?
C16 C15 C20 117.7(2) . . ?
O2 C7 C2 122.8(3) . . ?
O2 C7 C6 119.2(3) . . ?
C2 C7 C6 117.9(3) . . ?
C19 C20 C15 118.0(3) . . ?
C19 C20 C21 122.1(3) . . ?
C15 C20 C21 119.8(2) . . ?
C4 C3 C2 123.0(3) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C14 C16 C17 116.1(3) . . ?
C14 C16 C15 123.8(3) . . ?
C17 C16 C15 119.9(3) . . ?
C18 C17 C16 122.6(3) . . ?
C18 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C6 C7 117.8(3) . . ?
C5 C6 C10 122.4(3) . . ?
C7 C6 C10 119.8(3) . . ?
C20 C19 C18 125.7(3) . . ?
C20 C19 H19A 117.2 . . ?
C18 C19 H19A 117.2 . . ?
C17 C18 C19 116.1(3) . . ?
C17 C18 C25 123.7(3) . . ?
C19 C18 C25 120.2(3) . . ?
N4 C38 C36 175.3(5) . . ?
N2 C14 C16 126.3(3) . . ?
N2 C14 H14A 116.8 . . ?
C16 C14 H14A 116.8 . . ?
N3 C39 C35 178.1(4) . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C8 123.3(3) . . ?
C5 C4 C8 120.5(3) . . ?
C43 C8 C9 113.0(8) . . ?
C43 C8 C4 110.1(5) . . ?
C9 C8 C4 109.5(4) . . ?
C43 C8 C40 109.1(8) . . ?
C9 C8 C40 103.6(7) . . ?
C4 C8 C40 111.5(4) . . ?
C6 C5 C4 125.5(3) . . ?
C6 C5 H5A 117.2 . . ?
C4 C5 H5A 117.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 O4 H4A 109.5 . . ?
C13 C10 C12 109.7(3) . . ?
C13 C10 C6 110.4(3) . . ?
C12 C10 C6 110.3(3) . . ?
C13 C10 C11 108.0(3) . . ?
C12 C10 C11 107.0(3) . . ?
C6 C10 C11 111.4(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C28 111.0(4) . . ?
C26 C25 C27 107.4(4) . . ?
C28 C25 C27 106.8(4) . . ?
C26 C25 C18 112.4(3) . . ?
C28 C25 C18 110.2(3) . . ?
C27 C25 C18 108.8(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30 O4 109.6(6) . . ?
C29 C30 H30A 109.7 . . ?
O4 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
O4 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C8 C9 H9A 101.3 . . ?
C8 C9 H9B 118.3 . . ?
H9A C9 H9B 106.6 . . ?
C8 C9 H9C 110.6 . . ?
H9A C9 H9C 99.6 . . ?
H9B C9 H9C 117.2 . . ?
C8 C40 H40A 117.7 . . ?
C8 C40 H40B 113.1 . . ?
H40A C40 H40B 112.5 . . ?
C8 C40 H40C 103.3 . . ?
H40A C40 H40C 105.4 . . ?
H40B C40 H40C 102.9 . . ?
C8 C43 H43A 119.9 . . ?
C8 C43 H43B 113.4 . . ?
H43A C43 H43B 112.0 . . ?
C8 C43 H43C 102.4 . . ?
H43A C43 H43C 104.9 . . ?
H43B C43 H43C 101.6 . . ?
C42 C41 O1 129.5(11) . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1923852'
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2020-02-25 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            'C75 H94 N6 O5 Zn2'
_chemical_formula_weight         1290.30

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.102(6)
_cell_length_b                   13.649(3)
_cell_length_c                   33.418(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14186(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7679
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.47

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             5488
_exptl_transmission_factor_min   0.744
_exptl_transmission_factor_max   0.960
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89615
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.383
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12890
_reflns_number_gt                6392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+0.0884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12890
_refine_ls_number_parameters     794
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.2058
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08839(2) 0.25781(4) 0.18599(2) 0.0477(2) Uani 1 1 d . . . . .
O2 O 0.07442(10) 0.2508(2) 0.12848(9) 0.0448(9) Uani 1 1 d . . . . .
O1 O 0.14269(12) 0.1904(3) 0.18516(11) 0.0688(11) Uani 1 1 d . . . . .
N1 N 0.10829(14) 0.3403(3) 0.23369(13) 0.0549(12) Uani 1 1 d . . . . .
N2 N 0.03848(13) 0.3591(3) 0.19033(12) 0.0468(11) Uani 1 1 d . . . . .
N6 N -0.04868(15) 0.6437(4) 0.29434(14) 0.0612(13) Uani 1 1 d . . . . .
C27 C -0.01796(18) 0.1509(4) 0.07693(16) 0.0560(15) Uani 1 1 d . . . . .
H27A H -0.023851 0.104628 0.057264 0.067 Uiso 1 1 calc R U . . .
C24 C 0.03409(16) 0.2345(3) 0.11778(14) 0.0415(12) Uani 1 1 d . . . . .
C28 C 0.02456(16) 0.1624(4) 0.08858(15) 0.0463(13) Uani 1 1 d . . . . .
C23 C -0.00075(16) 0.2870(4) 0.13511(15) 0.0449(13) Uani 1 1 d . . . . .
C9 C 0.17952(16) 0.2687(4) 0.23853(16) 0.0515(14) Uani 1 1 d . . . . .
C6 C 0.07722(17) 0.4052(4) 0.24863(16) 0.0527(14) Uani 1 1 d . . . . .
C8 C 0.14718(17) 0.3366(4) 0.24889(17) 0.0563(15) Uani 1 1 d . . . . .
H8A H 0.154043 0.382941 0.268253 0.068 Uiso 1 1 calc R U . . .
C26 C -0.05284(18) 0.2042(4) 0.09263(17) 0.0573(15) Uani 1 1 d . . . . .
C4 C 0.00774(17) 0.4789(4) 0.23756(16) 0.0541(14) Uani 1 1 d . . . . .
H4A H -0.016475 0.488801 0.221747 0.065 Uiso 1 1 calc R U . . .
C5 C 0.03988(17) 0.4160(4) 0.22511(15) 0.0481(13) Uani 1 1 d . . . . .
C2 C 0.01200(18) 0.5275(4) 0.27422(17) 0.0592(15) Uani 1 1 d . . . . .
C10 C 0.17504(17) 0.1939(4) 0.20923(17) 0.0559(15) Uani 1 1 d . . . . .
C13 C 0.24927(18) 0.2051(5) 0.25894(18) 0.0683(17) Uani 1 1 d . U . . .
C25 C -0.04288(17) 0.2715(4) 0.12183(16) 0.0533(14) Uani 1 1 d . . . . .
H25A H -0.064967 0.308047 0.133171 0.064 Uiso 1 1 calc R U . . .
C14 C 0.21692(17) 0.2721(5) 0.26243(17) 0.0638(16) Uani 1 1 d . . . . .
H14A H 0.219604 0.321915 0.281261 0.077 Uiso 1 1 calc R U . . .
C22 C 0.00429(18) 0.3515(4) 0.16865(16) 0.0518(14) Uani 1 1 d . . . . .
H22A H -0.018967 0.391079 0.175333 0.062 Uiso 1 1 calc R U . . .
C1 C -0.0224(2) 0.5920(4) 0.28662(17) 0.0617(16) Uani 1 1 d . . . . .
C11 C 0.20805(17) 0.1218(4) 0.20608(17) 0.0618(16) Uani 1 1 d . . . . .
C3 C 0.0476(2) 0.5151(5) 0.29846(19) 0.0770(19) Uani 1 1 d . . . . .
H3A H 0.049648 0.547708 0.322818 0.092 Uiso 1 1 calc R U . . .
C29 C 0.05981(19) 0.0936(4) 0.07266(17) 0.0595(15) Uani 1 1 d . . . . .
C12 C 0.24306(19) 0.1307(5) 0.23069(18) 0.0729(18) Uani 1 1 d . . . . .
H12A H 0.264450 0.083381 0.228444 0.088 Uiso 1 1 calc R U . . .
C7 C 0.07992(19) 0.4533(5) 0.28573(19) 0.0758(19) Uani 1 1 d . . . . .
H7A H 0.103835 0.443328 0.301936 0.091 Uiso 1 1 calc R U . . .
C31 C 0.0780(2) 0.0371(4) 0.1078(2) 0.080(2) Uani 1 1 d . . . . .
H31A H 0.088908 0.082199 0.127357 0.119 Uiso 1 1 calc R U . . .
H31B H 0.055729 -0.002142 0.119584 0.119 Uiso 1 1 calc R U . . .
H31C H 0.100854 -0.004580 0.098708 0.119 Uiso 1 1 calc R U . . .
C33 C -0.09869(18) 0.1860(4) 0.07905(18) 0.0630(15) Uani 1 1 d . U . . .
C20 C 0.2029(2) 0.0362(5) 0.1769(2) 0.084(2) Uani 1 1 d . . . . .
C30 C 0.0960(2) 0.1506(5) 0.05243(19) 0.085(2) Uani 1 1 d . . . . .
H30A H 0.084582 0.186605 0.030127 0.127 Uiso 1 1 calc R U . . .
H30B H 0.108498 0.195388 0.071264 0.127 Uiso 1 1 calc R U . . .
H30C H 0.117542 0.105776 0.043154 0.127 Uiso 1 1 calc R U . . .
C37 C 0.2889(2) 0.2035(6) 0.2856(2) 0.095(2) Uani 1 1 d . U . . .
C32 C 0.0426(2) 0.0215(5) 0.0418(2) 0.103(3) Uani 1 1 d . . . . .
H32A H 0.030991 0.056962 0.019412 0.155 Uiso 1 1 calc R U . . .
H32B H 0.065475 -0.020157 0.032773 0.155 Uiso 1 1 calc R U . . .
H32C H 0.020350 -0.017718 0.053650 0.155 Uiso 1 1 calc R U . . .
C21 C 0.2431(2) -0.0320(6) 0.1780(2) 0.138(4) Uani 1 1 d . . . . .
H21A H 0.239141 -0.085090 0.159480 0.207 Uiso 1 1 calc R U . . .
H21B H 0.268181 0.004750 0.170604 0.207 Uiso 1 1 calc R U . . .
H21C H 0.246701 -0.057778 0.204498 0.207 Uiso 1 1 calc R U . . .
C18 C 0.1631(2) -0.0246(5) 0.1888(2) 0.097(2) Uani 1 1 d . . . . .
H18A H 0.159831 -0.078372 0.170490 0.145 Uiso 1 1 calc R U . . .
H18B H 0.166736 -0.049388 0.215426 0.145 Uiso 1 1 calc R U . . .
H18C H 0.137966 0.016127 0.187719 0.145 Uiso 1 1 calc R U . . .
C19 C 0.1989(2) 0.0728(6) 0.1337(2) 0.102(3) Uani 1 1 d . . . . .
H19A H 0.195723 0.017896 0.116023 0.153 Uiso 1 1 calc R U . . .
H19B H 0.174190 0.114627 0.131454 0.153 Uiso 1 1 calc R U . . .
H19C H 0.224263 0.108950 0.126611 0.153 Uiso 1 1 calc R U . . .
C36 C -0.1215(3) 0.1306(6) 0.1117(3) 0.133(3) Uani 1 1 d . U . . .
H36A H -0.106108 0.071406 0.117461 0.200 Uiso 1 1 calc R U . . .
H36B H -0.122930 0.170485 0.135292 0.200 Uiso 1 1 calc R U . . .
H36C H -0.150130 0.114753 0.103017 0.200 Uiso 1 1 calc R U . . .
C34 C -0.1013(2) 0.1180(6) 0.0438(2) 0.123(3) Uani 1 1 d . U . . .
H34A H -0.086632 0.057972 0.050009 0.185 Uiso 1 1 calc R U . . .
H34B H -0.130892 0.104288 0.037927 0.185 Uiso 1 1 calc R U . . .
H34C H -0.088008 0.148250 0.021035 0.185 Uiso 1 1 calc R U . . .
C17 C 0.3293(2) 0.1987(9) 0.2600(3) 0.170(4) Uani 1 1 d . U . . .
H17A H 0.328261 0.141531 0.243338 0.255 Uiso 1 1 calc R U . . .
H17B H 0.331002 0.256216 0.243549 0.255 Uiso 1 1 calc R U . . .
H17C H 0.354154 0.195461 0.277024 0.255 Uiso 1 1 calc R U . . .
C35 C -0.1208(3) 0.2755(6) 0.0694(3) 0.134(3) Uani 1 1 d . U . . .
H35A H -0.119284 0.319491 0.091745 0.202 Uiso 1 1 calc R U . . .
H35B H -0.107439 0.305356 0.046514 0.202 Uiso 1 1 calc R U . . .
H35C H -0.150323 0.261394 0.063406 0.202 Uiso 1 1 calc R U . . .
C16 C 0.2875(3) 0.1133(8) 0.3124(3) 0.172(4) Uani 1 1 d . U . . .
H16A H 0.285178 0.055509 0.296178 0.257 Uiso 1 1 calc R U . . .
H16B H 0.313391 0.109974 0.328057 0.257 Uiso 1 1 calc R U . . .
H16C H 0.263134 0.117409 0.329950 0.257 Uiso 1 1 calc R U . . .
C15 C 0.2926(3) 0.2938(8) 0.3108(3) 0.172(4) Uani 1 1 d . U . . .
H15A H 0.267632 0.299609 0.327517 0.258 Uiso 1 1 calc R U . . .
H15B H 0.317839 0.289482 0.327244 0.258 Uiso 1 1 calc R U . . .
H15C H 0.294688 0.350237 0.293768 0.258 Uiso 1 1 calc R U . . .
Zn2 Zn 0.08596(2) 0.50710(4) 0.05990(2) 0.04496(19) Uani 1 1 d . . . . .
O3 O 0.05660(11) 0.5830(3) 0.10056(11) 0.0584(10) Uani 1 1 d . . . . .
O4 O 0.13152(12) 0.6020(3) 0.05121(11) 0.0622(11) Uani 1 1 d . . . . .
N3 N 0.02759(13) 0.4439(3) 0.04418(11) 0.0389(10) Uani 1 1 d . . . . .
N4 N 0.10108(13) 0.4454(3) 0.00477(12) 0.0438(10) Uani 1 1 d . . . . .
C60 C 0.1558(2) 0.3993(7) 0.1081(3) 0.180(5) Uani 1 1 d . . . . .
H60A H 0.173836 0.378118 0.086465 0.270 Uiso 1 1 calc R U . . .
H60B H 0.158532 0.354490 0.130107 0.270 Uiso 1 1 calc R U . . .
H60C H 0.164416 0.463616 0.116538 0.270 Uiso 1 1 calc R U . . .
N5 N 0.0588(2) 0.1195(4) -0.10631(19) 0.105(2) Uani 1 1 d . . . . .
O5 O 0.11462(12) 0.4017(3) 0.09582(11) 0.0632(11) Uani 1 1 d . . . . .
H5D H 0.098805 0.364165 0.109805 0.095 Uiso 1 1 d R U . . .
C42 C 0.07101(16) 0.3767(3) -0.00834(14) 0.0423(12) Uani 1 1 d . . . . .
C64 C -0.05720(15) 0.5272(4) 0.11162(15) 0.0446(13) Uani 1 1 d . . . . .
H64A H -0.078366 0.489192 0.099531 0.054 Uiso 1 1 calc R U . . .
C61 C -0.00821(16) 0.4609(3) 0.06292(14) 0.0416(12) Uani 1 1 d . . . . .
H61A H -0.032343 0.428195 0.053347 0.050 Uiso 1 1 calc R U . . .
C43 C 0.03060(16) 0.3787(3) 0.01213(14) 0.0414(12) Uani 1 1 d . . . . .
C41 C 0.07723(16) 0.3094(3) -0.03899(14) 0.0450(13) Uani 1 1 d . . . . .
H41A H 0.103837 0.305900 -0.051605 0.054 Uiso 1 1 calc R U . . .
C66 C -0.03512(16) 0.6400(4) 0.16049(15) 0.0474(13) Uani 1 1 d . . . . .
H66A H -0.042037 0.678640 0.182499 0.057 Uiso 1 1 calc R U . . .
C65 C 0.00655(16) 0.6425(3) 0.14750(15) 0.0441(13) Uani 1 1 d . . . . .
C63 C 0.01800(17) 0.5816(3) 0.11363(15) 0.0433(12) Uani 1 1 d . . . . .
C62 C -0.01485(15) 0.5230(3) 0.09608(14) 0.0393(12) Uani 1 1 d . . . . .
C67 C -0.06840(16) 0.5842(4) 0.14348(15) 0.0446(13) Uani 1 1 d . . . . .
C47 C 0.16400(17) 0.6028(4) 0.02665(16) 0.0482(13) Uani 1 1 d . . . . .
C68 C 0.04009(16) 0.7085(4) 0.16616(15) 0.0500(13) Uani 1 1 d . . . . .
C45 C 0.13614(17) 0.4640(4) -0.01418(15) 0.0480(13) Uani 1 1 d . . . . .
H45A H 0.141318 0.426131 -0.036792 0.058 Uiso 1 1 calc R U . . .
C40 C 0.04450(19) 0.2476(4) -0.05105(15) 0.0500(14) Uani 1 1 d . . . . .
C46 C 0.16769(16) 0.5347(4) -0.00500(16) 0.0487(13) Uani 1 1 d . . . . .
C51 C 0.20363(16) 0.5401(4) -0.03165(17) 0.0581(15) Uani 1 1 d . . . . .
H51A H 0.205724 0.495609 -0.052637 0.070 Uiso 1 1 calc R U . . .
C49 C 0.23481(17) 0.6091(4) -0.02686(18) 0.0611(16) Uani 1 1 d . . . . .
C44 C -0.00174(17) 0.3164(4) -0.00120(16) 0.0523(14) Uani 1 1 d . . . . .
H44A H -0.028518 0.318591 0.011163 0.063 Uiso 1 1 calc R U . . .
C72 C -0.11367(17) 0.5898(4) 0.16098(16) 0.0564(15) Uani 1 1 d . . . . .
C48 C 0.19653(17) 0.6745(4) 0.03210(17) 0.0552(14) Uani 1 1 d . . . . .
C50 C 0.23026(16) 0.6739(4) 0.00538(17) 0.0591(15) Uani 1 1 d . . . . .
H50A H 0.251774 0.720405 0.009033 0.071 Uiso 1 1 calc R U . . .
C69 C 0.0221(2) 0.7671(5) 0.20112(19) 0.086(2) Uani 1 1 d . . . . .
H69A H 0.011496 0.722951 0.221193 0.129 Uiso 1 1 calc R U . . .
H69B H 0.044440 0.807133 0.212339 0.129 Uiso 1 1 calc R U . . .
H69C H -0.000920 0.808058 0.191887 0.129 Uiso 1 1 calc R U . . .
C39 C 0.00472(18) 0.2522(4) -0.03195(17) 0.0584(15) Uani 1 1 d . . . . .
H39A H -0.017519 0.211289 -0.040178 0.070 Uiso 1 1 calc R U . . .
C38 C 0.0522(2) 0.1768(5) -0.0816(2) 0.0717(18) Uani 1 1 d . . . . .
C70 C 0.05631(19) 0.7812(4) 0.13554(18) 0.0719(17) Uani 1 1 d . . . . .
H70A H 0.077556 0.822778 0.147614 0.108 Uiso 1 1 calc R U . . .
H70B H 0.068900 0.746561 0.113457 0.108 Uiso 1 1 calc R U . . .
H70C H 0.032768 0.820400 0.126117 0.108 Uiso 1 1 calc R U . . .
C52 C 0.19339(19) 0.7513(5) 0.06522(19) 0.0679(17) Uani 1 1 d . . . . .
C71 C 0.07834(17) 0.6475(4) 0.18268(19) 0.0746(18) Uani 1 1 d . . . . .
H71A H 0.067949 0.601458 0.202109 0.112 Uiso 1 1 calc R U . . .
H71B H 0.091902 0.612887 0.161099 0.112 Uiso 1 1 calc R U . . .
H71C H 0.098826 0.690577 0.195044 0.112 Uiso 1 1 calc R U . . .
C74 C -0.1140(2) 0.5634(6) 0.20449(19) 0.097(2) Uani 1 1 d . . . . .
H74A H -0.093929 0.604089 0.218614 0.145 Uiso 1 1 calc R U . . .
H74B H -0.142342 0.573263 0.215158 0.145 Uiso 1 1 calc R U . . .
H74C H -0.105991 0.495901 0.207565 0.145 Uiso 1 1 calc R U . . .
C55 C 0.1543(2) 0.8155(5) 0.0581(2) 0.089(2) Uani 1 1 d . . . . .
H55A H 0.152299 0.863774 0.078916 0.134 Uiso 1 1 calc R U . . .
H55B H 0.156942 0.847686 0.032669 0.134 Uiso 1 1 calc R U . . .
H55C H 0.128822 0.775709 0.058193 0.134 Uiso 1 1 calc R U . . .
C59 C 0.2735(2) 0.6169(6) -0.0546(2) 0.086(2) Uani 1 1 d . . . . .
C75 C -0.1304(2) 0.6947(5) 0.1565(2) 0.102(3) Uani 1 1 d . . . . .
H75A H -0.130396 0.712713 0.128786 0.154 Uiso 1 1 calc R U . . .
H75B H -0.159186 0.698465 0.166849 0.154 Uiso 1 1 calc R U . . .
H75C H -0.112190 0.738569 0.171236 0.154 Uiso 1 1 calc R U . . .
C54 C 0.1880(2) 0.7016(6) 0.1059(2) 0.106(3) Uani 1 1 d . . . . .
H54A H 0.212461 0.660521 0.111069 0.159 Uiso 1 1 calc R U . . .
H54B H 0.185902 0.750625 0.126409 0.159 Uiso 1 1 calc R U . . .
H54C H 0.162387 0.662496 0.105767 0.159 Uiso 1 1 calc R U . . .
C53 C 0.2329(2) 0.8184(6) 0.0664(2) 0.120(3) Uani 1 1 d . . . . .
H53A H 0.258204 0.779746 0.070910 0.180 Uiso 1 1 calc R U . . .
H53B H 0.235454 0.852446 0.041403 0.180 Uiso 1 1 calc R U . . .
H53C H 0.229697 0.865057 0.087722 0.180 Uiso 1 1 calc R U . . .
C73 C -0.1455(2) 0.5253(6) 0.1387(2) 0.117(3) Uani 1 1 d . . . . .
H73A H -0.145318 0.542117 0.110835 0.175 Uiso 1 1 calc R U . . .
H73B H -0.137438 0.457835 0.141850 0.175 Uiso 1 1 calc R U . . .
H73C H -0.173789 0.535198 0.149442 0.175 Uiso 1 1 calc R U . . .
C58 C 0.2717(2) 0.5459(7) -0.0892(3) 0.146(4) Uani 1 1 d . . . . .
H58A H 0.245246 0.554577 -0.103547 0.218 Uiso 1 1 calc R U . . .
H58B H 0.295504 0.557829 -0.106861 0.218 Uiso 1 1 calc R U . . .
H58C H 0.273301 0.479992 -0.079239 0.218 Uiso 1 1 calc R U . . .
C57 C 0.2734(3) 0.7193(8) -0.0729(3) 0.164(4) Uani 1 1 d . . . . .
H57A H 0.274458 0.767409 -0.051983 0.246 Uiso 1 1 calc R U . . .
H57B H 0.297976 0.726710 -0.089999 0.246 Uiso 1 1 calc R U . . .
H57C H 0.247609 0.728249 -0.088321 0.246 Uiso 1 1 calc R U . . .
C56 C 0.3150(2) 0.6052(8) -0.0312(3) 0.163(4) Uani 1 1 d . . . . .
H56A H 0.315401 0.651017 -0.009366 0.245 Uiso 1 1 calc R U . . .
H56B H 0.316836 0.539707 -0.020857 0.245 Uiso 1 1 calc R U . . .
H56C H 0.339039 0.617544 -0.048478 0.245 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.924(4) . ?
Zn1 O2 1.973(3) . ?
Zn1 N1 2.047(4) . ?
Zn1 N2 2.083(4) . ?
Zn1 N6 2.094(5) 4_545 ?
O2 C24 1.323(5) . ?
O1 C10 1.289(6) . ?
N1 C8 1.313(6) . ?
N1 C6 1.403(6) . ?
N2 C22 1.291(6) . ?
N2 C5 1.399(6) . ?
N6 C1 1.109(6) . ?
C27 C28 1.387(7) . ?
C27 C26 1.407(7) . ?
C27 H27A 0.9300 . ?
C24 C28 1.418(7) . ?
C24 C23 1.422(6) . ?
C28 C29 1.538(7) . ?
C23 C25 1.400(6) . ?
C23 C22 1.434(7) . ?
C9 C8 1.411(7) . ?
C9 C14 1.412(7) . ?
C9 C10 1.421(7) . ?
C6 C7 1.405(7) . ?
C6 C5 1.410(7) . ?
C8 H8A 0.9300 . ?
C26 C25 1.375(7) . ?
C26 C33 1.517(7) . ?
C4 C5 1.381(7) . ?
C4 C2 1.400(7) . ?
C4 H4A 0.9300 . ?
C2 C3 1.381(7) . ?
C2 C1 1.447(8) . ?
C10 C11 1.426(7) . ?
C13 C14 1.365(7) . ?
C13 C12 1.400(8) . ?
C13 C37 1.523(8) . ?
C25 H25A 0.9300 . ?
C14 H14A 0.9300 . ?
C22 H22A 0.9300 . ?
C11 C12 1.370(7) . ?
C11 C20 1.530(8) . ?
C3 C7 1.381(7) . ?
C3 H3A 0.9300 . ?
C29 C31 1.515(8) . ?
C29 C32 1.524(8) . ?
C29 C30 1.525(8) . ?
C12 H12A 0.9300 . ?
C7 H7A 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 C35 1.439(9) . ?
C33 C34 1.501(9) . ?
C33 C36 1.504(9) . ?
C20 C19 1.533(9) . ?
C20 C18 1.542(9) . ?
C20 C21 1.559(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C37 C15 1.497(11) . ?
C37 C17 1.521(10) . ?
C37 C16 1.523(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
Zn2 O3 1.937(3) . ?
Zn2 O4 1.942(4) . ?
Zn2 O5 2.075(4) . ?
Zn2 N3 2.077(4) . ?
Zn2 N4 2.079(4) . ?
O3 C63 1.278(6) . ?
O4 C47 1.302(6) . ?
N3 C61 1.298(6) . ?
N3 C43 1.396(6) . ?
N4 C45 1.286(6) . ?
N4 C42 1.396(6) . ?
C60 O5 1.345(7) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N5 C38 1.154(7) . ?
O5 H5D 0.8500 . ?
C42 C41 1.389(6) . ?
C42 C43 1.431(7) . ?
C64 C67 1.364(7) . ?
C64 C62 1.417(6) . ?
C64 H64A 0.9300 . ?
C61 C62 1.410(6) . ?
C61 H61A 0.9300 . ?
C43 C44 1.390(6) . ?
C41 C40 1.382(7) . ?
C41 H41A 0.9300 . ?
C66 C65 1.367(6) . ?
C66 C67 1.405(7) . ?
C66 H66A 0.9300 . ?
C65 C63 1.448(7) . ?
C65 C68 1.513(7) . ?
C63 C62 1.424(7) . ?
C67 C72 1.527(7) . ?
C47 C46 1.413(7) . ?
C47 C48 1.419(7) . ?
C68 C70 1.512(7) . ?
C68 C69 1.522(7) . ?
C68 C71 1.554(7) . ?
C45 C46 1.409(7) . ?
C45 H45A 0.9300 . ?
C40 C39 1.394(7) . ?
C40 C38 1.427(8) . ?
C46 C51 1.431(7) . ?
C51 C49 1.362(7) . ?
C51 H51A 0.9300 . ?
C49 C50 1.401(7) . ?
C49 C59 1.522(8) . ?
C44 C39 1.366(7) . ?
C44 H44A 0.9300 . ?
C72 C74 1.498(8) . ?
C72 C73 1.519(8) . ?
C72 C75 1.530(8) . ?
C48 C50 1.378(7) . ?
C48 C52 1.528(7) . ?
C50 H50A 0.9300 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C39 H39A 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C52 C55 1.518(8) . ?
C52 C54 1.528(9) . ?
C52 C53 1.532(8) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C59 C58 1.511(10) . ?
C59 C56 1.519(10) . ?
C59 C57 1.526(11) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 98.98(15) . . ?
O1 Zn1 N1 90.50(16) . . ?
O2 Zn1 N1 148.42(16) . . ?
O1 Zn1 N2 166.54(17) . . ?
O2 Zn1 N2 86.33(15) . . ?
N1 Zn1 N2 78.83(16) . . ?
O1 Zn1 N6 99.57(18) . 4_545 ?
O2 Zn1 N6 98.04(16) . 4_545 ?
N1 Zn1 N6 110.05(18) . 4_545 ?
N2 Zn1 N6 91.85(18) . 4_545 ?
C24 O2 Zn1 118.7(3) . . ?
C10 O1 Zn1 131.2(4) . . ?
C8 N1 C6 121.4(5) . . ?
C8 N1 Zn1 124.0(4) . . ?
C6 N1 Zn1 114.6(3) . . ?
C22 N2 C5 122.4(4) . . ?
C22 N2 Zn1 121.4(3) . . ?
C5 N2 Zn1 113.8(3) . . ?
C1 N6 Zn1 168.6(5) . 4 ?
C28 C27 C26 124.9(5) . . ?
C28 C27 H27A 117.5 . . ?
C26 C27 H27A 117.5 . . ?
O2 C24 C28 120.1(4) . . ?
O2 C24 C23 121.8(4) . . ?
C28 C24 C23 118.1(5) . . ?
C27 C28 C24 118.1(5) . . ?
C27 C28 C29 120.9(5) . . ?
C24 C28 C29 120.8(5) . . ?
C25 C23 C24 120.5(5) . . ?
C25 C23 C22 116.3(5) . . ?
C24 C23 C22 123.0(5) . . ?
C8 C9 C14 115.3(5) . . ?
C8 C9 C10 124.8(5) . . ?
C14 C9 C10 119.6(5) . . ?
N1 C6 C7 124.6(5) . . ?
N1 C6 C5 115.8(5) . . ?
C7 C6 C5 119.5(5) . . ?
N1 C8 C9 126.0(5) . . ?
N1 C8 H8A 117.0 . . ?
C9 C8 H8A 117.0 . . ?
C25 C26 C27 115.8(5) . . ?
C25 C26 C33 122.3(5) . . ?
C27 C26 C33 121.9(5) . . ?
C5 C4 C2 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C2 C4 H4A 120.3 . . ?
C4 C5 N2 125.0(5) . . ?
C4 C5 C6 119.5(5) . . ?
N2 C5 C6 115.5(5) . . ?
C3 C2 C4 122.1(5) . . ?
C3 C2 C1 120.0(5) . . ?
C4 C2 C1 118.0(5) . . ?
O1 C10 C9 122.2(5) . . ?
O1 C10 C11 119.3(5) . . ?
C9 C10 C11 118.4(5) . . ?
C14 C13 C12 116.2(5) . . ?
C14 C13 C37 123.9(6) . . ?
C12 C13 C37 119.8(6) . . ?
C26 C25 C23 122.5(5) . . ?
C26 C25 H25A 118.8 . . ?
C23 C25 H25A 118.8 . . ?
C13 C14 C9 122.5(6) . . ?
C13 C14 H14A 118.8 . . ?
C9 C14 H14A 118.8 . . ?
N2 C22 C23 125.3(5) . . ?
N2 C22 H22A 117.4 . . ?
C23 C22 H22A 117.4 . . ?
N6 C1 C2 176.6(7) . . ?
C12 C11 C10 117.8(5) . . ?
C12 C11 C20 122.2(5) . . ?
C10 C11 C20 120.0(5) . . ?
C7 C3 C2 118.6(6) . . ?
C7 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C31 C29 C32 109.1(5) . . ?
C31 C29 C30 109.2(5) . . ?
C32 C29 C30 106.8(5) . . ?
C31 C29 C28 108.0(5) . . ?
C32 C29 C28 112.2(5) . . ?
C30 C29 C28 111.6(5) . . ?
C11 C12 C13 125.4(6) . . ?
C11 C12 H12A 117.3 . . ?
C13 C12 H12A 117.3 . . ?
C3 C7 C6 120.9(6) . . ?
C3 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C33 C34 108.9(6) . . ?
C35 C33 C36 111.3(6) . . ?
C34 C33 C36 103.4(6) . . ?
C35 C33 C26 112.1(6) . . ?
C34 C33 C26 112.7(5) . . ?
C36 C33 C26 108.0(5) . . ?
C11 C20 C19 111.0(6) . . ?
C11 C20 C18 109.3(5) . . ?
C19 C20 C18 110.6(6) . . ?
C11 C20 C21 111.0(5) . . ?
C19 C20 C21 106.4(6) . . ?
C18 C20 C21 108.5(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C37 C17 106.7(8) . . ?
C15 C37 C13 112.3(6) . . ?
C17 C37 C13 109.8(6) . . ?
C15 C37 C16 109.8(8) . . ?
C17 C37 C16 108.7(8) . . ?
C13 C37 C16 109.5(7) . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C18 H18A 109.5 . . ?
C20 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C20 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C37 C17 H17A 109.5 . . ?
C37 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C37 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C16 H16A 109.5 . . ?
C37 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C37 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C15 H15A 109.5 . . ?
C37 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C37 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 Zn2 O4 95.30(15) . . ?
O3 Zn2 O5 99.64(16) . . ?
O4 Zn2 O5 103.61(15) . . ?
O3 Zn2 N3 89.28(15) . . ?
O4 Zn2 N3 151.28(16) . . ?
O5 Zn2 N3 103.53(14) . . ?
O3 Zn2 N4 160.83(16) . . ?
O4 Zn2 N4 88.41(15) . . ?
O5 Zn2 N4 97.73(15) . . ?
N3 Zn2 N4 78.79(16) . . ?
C63 O3 Zn2 132.4(3) . . ?
C47 O4 Zn2 131.8(3) . . ?
C61 N3 C43 122.8(4) . . ?
C61 N3 Zn2 123.6(3) . . ?
C43 N3 Zn2 113.6(3) . . ?
C45 N4 C42 123.1(4) . . ?
C45 N4 Zn2 123.2(4) . . ?
C42 N4 Zn2 113.5(3) . . ?
O5 C60 H60A 109.5 . . ?
O5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C60 O5 Zn2 127.0(4) . . ?
C60 O5 H5D 111.6 . . ?
Zn2 O5 H5D 119.1 . . ?
C41 C42 N4 125.6(5) . . ?
C41 C42 C43 119.2(5) . . ?
N4 C42 C43 115.2(4) . . ?
C67 C64 C62 123.1(5) . . ?
C67 C64 H64A 118.5 . . ?
C62 C64 H64A 118.5 . . ?
N3 C61 C62 127.7(5) . . ?
N3 C61 H61A 116.1 . . ?
C62 C61 H61A 116.1 . . ?
C44 C43 N3 126.0(5) . . ?
C44 C43 C42 118.1(5) . . ?
N3 C43 C42 116.0(4) . . ?
C40 C41 C42 121.1(5) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C65 C66 C67 125.7(5) . . ?
C65 C66 H66A 117.2 . . ?
C67 C66 H66A 117.2 . . ?
C66 C65 C63 117.9(5) . . ?
C66 C65 C68 122.5(5) . . ?
C63 C65 C68 119.6(4) . . ?
O3 C63 C62 122.8(5) . . ?
O3 C63 C65 119.3(4) . . ?
C62 C63 C65 117.9(5) . . ?
C61 C62 C64 116.6(4) . . ?
C61 C62 C63 123.8(5) . . ?
C64 C62 C63 119.6(5) . . ?
C64 C67 C66 115.9(5) . . ?
C64 C67 C72 124.3(5) . . ?
C66 C67 C72 119.8(5) . . ?
O4 C47 C46 122.0(5) . . ?
O4 C47 C48 118.6(5) . . ?
C46 C47 C48 119.5(5) . . ?
C70 C68 C65 110.0(4) . . ?
C70 C68 C69 107.3(5) . . ?
C65 C68 C69 112.1(4) . . ?
C70 C68 C71 109.7(5) . . ?
C65 C68 C71 110.8(4) . . ?
C69 C68 C71 106.8(5) . . ?
N4 C45 C46 128.2(5) . . ?
N4 C45 H45A 115.9 . . ?
C46 C45 H45A 115.9 . . ?
C41 C40 C39 119.5(5) . . ?
C41 C40 C38 119.9(5) . . ?
C39 C40 C38 120.5(5) . . ?
C45 C46 C47 123.8(5) . . ?
C45 C46 C51 116.3(5) . . ?
C47 C46 C51 119.7(5) . . ?
C49 C51 C46 121.3(5) . . ?
C49 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
C51 C49 C50 117.1(5) . . ?
C51 C49 C59 122.7(6) . . ?
C50 C49 C59 120.2(5) . . ?
C39 C44 C43 121.8(5) . . ?
C39 C44 H44A 119.1 . . ?
C43 C44 H44A 119.1 . . ?
C74 C72 C73 109.3(6) . . ?
C74 C72 C67 111.5(5) . . ?
C73 C72 C67 112.6(5) . . ?
C74 C72 C75 108.5(5) . . ?
C73 C72 C75 105.8(5) . . ?
C67 C72 C75 108.9(5) . . ?
C50 C48 C47 117.1(5) . . ?
C50 C48 C52 121.5(5) . . ?
C47 C48 C52 121.4(5) . . ?
C48 C50 C49 125.4(5) . . ?
C48 C50 H50A 117.3 . . ?
C49 C50 H50A 117.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C44 C39 C40 120.3(5) . . ?
C44 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
N5 C38 C40 179.5(8) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C55 C52 C48 109.5(5) . . ?
C55 C52 C54 108.0(5) . . ?
C48 C52 C54 110.3(5) . . ?
C55 C52 C53 107.5(6) . . ?
C48 C52 C53 112.2(5) . . ?
C54 C52 C53 109.2(6) . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C58 C59 C56 111.0(7) . . ?
C58 C59 C49 113.1(6) . . ?
C56 C59 C49 110.6(6) . . ?
C58 C59 C57 106.3(7) . . ?
C56 C59 C57 107.8(7) . . ?
C49 C59 C57 107.9(6) . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C57 H57A 109.5 . . ?
C59 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C59 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C56 H56A 109.5 . . ?
C59 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C59 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.071

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1923853'
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2020-02-25 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            'C31 H37 N3 O4 Zn'
_chemical_formula_weight         581.00

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

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

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

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

_cell_length_a                   7.3914(10)
_cell_length_b                   11.1728(15)
_cell_length_c                   18.077(2)
_cell_angle_alpha                88.210(3)
_cell_angle_beta                 79.092(4)
_cell_angle_gamma                87.909(5)
_cell_volume                     1464.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3905
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.13

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   0.881
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.878
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16333
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6359
_reflns_number_gt                4720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1341P)²+0.1211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6359
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.2074
_refine_ls_wR_factor_gt          0.1938
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58560(6) 0.46277(4) 0.69203(2) 0.03062(19) Uani 1 1 d . . . . .
O2 O 0.4270(4) 0.3683(2) 0.77369(15) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.4631(4) 0.6175(3) 0.71319(17) 0.0411(7) Uani 1 1 d . . . . .
N2 N 0.6737(5) 0.2986(3) 0.64449(18) 0.0306(7) Uani 1 1 d . . . . .
O1 O 0.8210(4) 0.4842(3) 0.73778(19) 0.0483(8) Uani 1 1 d . . . . .
H1A H 0.897693 0.443365 0.709657 0.058 Uiso 1 1 d R U . . .
N1 N 0.6650(5) 0.5120(3) 0.57905(18) 0.0309(7) Uani 1 1 d . . . . .
O4 O 0.1476(5) 0.3642(3) 0.6957(2) 0.0515(9) Uani 1 1 d . . . . .
H4 H 0.223264 0.375108 0.722384 0.077 Uiso 1 1 calc R U . . .
C2 C 0.7483(5) 0.3045(4) 0.5665(2) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.7435(5) 0.4195(4) 0.5319(2) 0.0297(8) Uani 1 1 d . . . . .
C8 C 0.7013(6) 0.2063(4) 0.6864(2) 0.0330(9) Uani 1 1 d . . . . .
H8A H 0.771410 0.142130 0.663484 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6308(6) 0.1965(4) 0.7661(2) 0.0319(9) Uani 1 1 d . . . . .
C26 C 0.6630(6) 0.6235(4) 0.5563(2) 0.0355(9) Uani 1 1 d . . . . .
H26A H 0.720740 0.639498 0.506828 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8127(6) 0.4314(4) 0.4548(2) 0.0412(10) Uani 1 1 d . . . . .
H6A H 0.810068 0.506626 0.431505 0.049 Uiso 1 1 calc R U . . .
C3 C 0.8208(6) 0.2076(4) 0.5236(2) 0.0346(9) Uani 1 1 d . . . . .
H3A H 0.824596 0.132006 0.546478 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4854(6) 0.7173(4) 0.6745(2) 0.0323(9) Uani 1 1 d . . . . .
C14 C 0.4944(5) 0.2751(4) 0.8071(2) 0.0304(8) Uani 1 1 d . . . . .
C25 C 0.5827(6) 0.7236(4) 0.5982(2) 0.0338(9) Uani 1 1 d . . . . .
C28 C 0.5283(7) 0.9371(4) 0.5927(3) 0.0469(12) Uani 1 1 d . . . . .
H28A H 0.540915 1.010073 0.566389 0.056 Uiso 1 1 calc R U . . .
C27 C 0.6013(6) 0.8353(4) 0.5592(3) 0.0423(11) Uani 1 1 d . . . . .
H27A H 0.664750 0.838878 0.509616 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8877(6) 0.2217(4) 0.4471(2) 0.0384(10) Uani 1 1 d . . . . .
C5 C 0.8851(6) 0.3343(4) 0.4122(2) 0.0427(11) Uani 1 1 d . . . . .
H5A H 0.931405 0.344212 0.360944 0.051 Uiso 1 1 calc R U . . .
N3 N 1.0086(7) 0.0350(4) 0.3704(3) 0.0639(13) Uani 1 1 d . . . . .
C13 C 0.4328(6) 0.2505(4) 0.8859(2) 0.0391(10) Uani 1 1 d . . . . .
C7 C 0.9569(7) 0.1186(5) 0.4040(3) 0.0469(12) Uani 1 1 d . . . . .
C29 C 0.4335(6) 0.9317(4) 0.6674(3) 0.0415(10) Uani 1 1 d . . . . .
H29A H 0.385922 1.002784 0.689836 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4071(6) 0.8274(4) 0.7092(3) 0.0360(9) Uani 1 1 d . . . . .
C22 C 0.2975(7) 0.8256(4) 0.7895(3) 0.0455(11) Uani 1 1 d . . . . .
C10 C 0.7084(7) 0.1001(4) 0.8039(3) 0.0471(12) Uani 1 1 d . . . . .
H10A H 0.795349 0.048148 0.776542 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5191(7) 0.1570(5) 0.9192(3) 0.0497(12) Uani 1 1 d . . . . .
H12A H 0.482527 0.143081 0.970730 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6573(7) 0.0826(5) 0.8799(3) 0.0572(14) Uani 1 1 d . . . . .
H11A H 0.713609 0.022321 0.905020 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2229(8) 0.9520(5) 0.8152(3) 0.0606(15) Uani 1 1 d . . . . .
H21A H 0.154864 0.946801 0.865948 0.091 Uiso 1 1 calc R U . . .
H21B H 0.324214 1.004176 0.813123 0.091 Uiso 1 1 calc R U . . .
H21C H 0.143374 0.983415 0.782500 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2709(7) 0.3225(5) 0.9316(3) 0.0489(12) Uani 1 1 d . . . . .
C20 C 0.1315(7) 0.7465(5) 0.7964(3) 0.0617(15) Uani 1 1 d . . . . .
H20A H 0.064494 0.746586 0.847342 0.093 Uiso 1 1 calc R U . . .
H20B H 0.052800 0.776855 0.763081 0.093 Uiso 1 1 calc R U . . .
H20C H 0.172638 0.666174 0.783064 0.093 Uiso 1 1 calc R U . . .
C30 C 0.1693(8) 0.2476(6) 0.6695(4) 0.0666(16) Uani 1 1 d . . . . .
H30A H 0.298223 0.227127 0.655331 0.100 Uiso 1 1 calc R U . . .
H30B H 0.111337 0.242108 0.626512 0.100 Uiso 1 1 calc R U . . .
H30C H 0.113222 0.193188 0.708600 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4209(9) 0.7801(5) 0.8445(3) 0.0635(15) Uani 1 1 d . . . . .
H19A H 0.350581 0.779284 0.894904 0.095 Uiso 1 1 calc R U . . .
H19B H 0.466605 0.700500 0.831563 0.095 Uiso 1 1 calc R U . . .
H19C H 0.522671 0.832220 0.841368 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0964(8) 0.2964(7) 0.9015(4) 0.079(2) Uani 1 1 d . . . . .
H17A H 0.077651 0.211655 0.904383 0.119 Uiso 1 1 calc R U . . .
H17B H -0.007767 0.336948 0.931352 0.119 Uiso 1 1 calc R U . . .
H17C H 0.109944 0.324154 0.850051 0.119 Uiso 1 1 calc R U . . .
C31 C 0.8035(8) 0.5122(6) 0.8147(3) 0.0700(17) Uani 1 1 d . . . . .
H31B H 0.923788 0.518909 0.826635 0.105 Uiso 1 1 calc R U . . .
H31C H 0.735586 0.586761 0.824034 0.105 Uiso 1 1 calc R U . . .
H31A H 0.739260 0.449773 0.845490 0.105 Uiso 1 1 calc R U . . .
C18 C 0.2353(10) 0.2860(7) 1.0155(3) 0.086(2) Uani 1 1 d . . . . .
H18A H 0.214308 0.201674 1.021021 0.129 Uiso 1 1 calc R U . . .
H18B H 0.340580 0.304008 1.036736 0.129 Uiso 1 1 calc R U . . .
H18C H 0.128864 0.329666 1.041315 0.129 Uiso 1 1 calc R U . . .
C16 C 0.3028(10) 0.4564(6) 0.9275(4) 0.083(2) Uani 1 1 d . . . . .
H16A H 0.412401 0.471729 0.946422 0.125 Uiso 1 1 calc R U . . .
H16B H 0.316909 0.484655 0.876064 0.125 Uiso 1 1 calc R U . . .
H16C H 0.199198 0.497449 0.957365 0.125 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.937(3) . ?
Zn1 O2 2.002(3) . ?
Zn1 N1 2.078(3) . ?
Zn1 N2 2.080(3) . ?
Zn1 O1 2.087(3) . ?
O2 C14 1.316(5) . ?
O3 C24 1.296(5) . ?
N2 C8 1.293(5) . ?
N2 C2 1.414(5) . ?
O1 C31 1.415(6) . ?
O1 H1A 0.8211 . ?
N1 C26 1.300(5) . ?
N1 C1 1.398(5) . ?
O4 C30 1.393(7) . ?
O4 H4 0.8200 . ?
C2 C3 1.384(5) . ?
C2 C1 1.414(6) . ?
C1 C6 1.394(6) . ?
C8 C9 1.439(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.419(6) . ?
C9 C14 1.425(6) . ?
C26 C25 1.418(6) . ?
C26 H26A 0.9300 . ?
C6 C5 1.382(6) . ?
C6 H6A 0.9300 . ?
C3 C4 1.385(6) . ?
C3 H3A 0.9300 . ?
C24 C25 1.431(6) . ?
C24 C23 1.449(6) . ?
C14 C13 1.434(6) . ?
C25 C27 1.412(6) . ?
C28 C27 1.351(6) . ?
C28 C29 1.399(7) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?
C4 C5 1.391(7) . ?
C4 C7 1.435(6) . ?
C5 H5A 0.9300 . ?
N3 C7 1.143(6) . ?
C13 C12 1.384(6) . ?
C13 C15 1.535(6) . ?
C29 C23 1.368(6) . ?
C29 H29A 0.9300 . ?
C23 C22 1.523(6) . ?
C22 C20 1.521(7) . ?
C22 C19 1.535(7) . ?
C22 C21 1.550(6) . ?
C10 C11 1.364(7) . ?
C10 H10A 0.9300 . ?
C12 C11 1.392(7) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 C16 1.521(8) . ?
C15 C17 1.532(9) . ?
C15 C18 1.535(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 H31A 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O3 Zn1 O2 97.54(12) . . ?
O3 Zn1 N1 90.77(13) . . ?
O2 Zn1 N1 150.52(13) . . ?
O3 Zn1 N2 163.46(14) . . ?
O2 Zn1 N2 86.22(12) . . ?
N1 Zn1 N2 78.57(13) . . ?
O3 Zn1 O1 100.14(14) . . ?
O2 Zn1 O1 101.92(13) . . ?
N1 Zn1 O1 104.38(14) . . ?
N2 Zn1 O1 94.79(13) . . ?
C14 O2 Zn1 121.3(2) . . ?
C24 O3 Zn1 129.3(3) . . ?
C8 N2 C2 122.1(3) . . ?
C8 N2 Zn1 120.8(3) . . ?
C2 N2 Zn1 114.7(3) . . ?
C31 O1 Zn1 119.9(3) . . ?
C31 O1 H1A 132.0 . . ?
Zn1 O1 H1A 101.4 . . ?
C26 N1 C1 122.7(3) . . ?
C26 N1 Zn1 121.6(3) . . ?
C1 N1 Zn1 115.1(3) . . ?
C30 O4 H4 109.5 . . ?
C3 C2 N2 124.9(4) . . ?
C3 C2 C1 119.7(4) . . ?
N2 C2 C1 115.5(3) . . ?
C6 C1 N1 125.7(4) . . ?
C6 C1 C2 118.4(4) . . ?
N1 C1 C2 115.9(3) . . ?
N2 C8 C9 124.3(4) . . ?
N2 C8 H8A 117.8 . . ?
C9 C8 H8A 117.8 . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 C8 115.0(4) . . ?
C14 C9 C8 124.9(4) . . ?
N1 C26 C25 127.5(4) . . ?
N1 C26 H26A 116.2 . . ?
C25 C26 H26A 116.2 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
O3 C24 C25 122.8(4) . . ?
O3 C24 C23 119.1(4) . . ?
C25 C24 C23 118.1(4) . . ?
O2 C14 C9 121.1(4) . . ?
O2 C14 C13 120.7(4) . . ?
C9 C14 C13 118.2(4) . . ?
C27 C25 C26 115.5(4) . . ?
C27 C25 C24 119.8(4) . . ?
C26 C25 C24 124.6(4) . . ?
C27 C28 C29 119.4(4) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C27 C25 121.1(4) . . ?
C28 C27 H27A 119.5 . . ?
C25 C27 H27A 119.5 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 C7 119.3(4) . . ?
C5 C4 C7 120.4(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5A 120.5 . . ?
C4 C5 H5A 120.5 . . ?
C12 C13 C14 118.0(4) . . ?
C12 C13 C15 120.9(4) . . ?
C14 C13 C15 121.0(4) . . ?
N3 C7 C4 178.4(6) . . ?
C23 C29 C28 123.5(4) . . ?
C23 C29 H29A 118.2 . . ?
C28 C29 H29A 118.3 . . ?
C29 C23 C24 118.0(4) . . ?
C29 C23 C22 121.6(4) . . ?
C24 C23 C22 120.4(4) . . ?
C23 C22 C20 110.8(4) . . ?
C23 C22 C19 110.1(4) . . ?
C20 C22 C19 109.8(5) . . ?
C23 C22 C21 112.2(4) . . ?
C20 C22 C21 106.9(4) . . ?
C19 C22 C21 106.8(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C13 C12 C11 123.9(4) . . ?
C13 C12 H12A 118.1 . . ?
C11 C12 H12A 118.1 . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C15 C17 110.2(5) . . ?
C16 C15 C13 112.5(4) . . ?
C17 C15 C13 108.3(4) . . ?
C16 C15 C18 106.4(5) . . ?
C17 C15 C18 107.2(5) . . ?
C13 C15 C18 112.3(4) . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C19 H19A 109.5 . . ?
C22 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C22 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C31 H31B 109.5 . . ?
O1 C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C31 H31A 109.5 . . ?
H31B C31 H31A 109.5 . . ?
H31C C31 H31A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C6 H6A O4 0.93 2.65 3.473(6) 148.0 2_666 yes
C8 H8A N3 0.93 2.53 3.441(6) 166.5 2_756 yes
O4 H4 O2 0.82 1.91 2.715(4) 166.7 . yes
O1 H1A O4 0.82 1.99 2.708(5) 145.1 1_655 yes
O1 H1A O4 0.82 1.99 2.708(5) 145.1 1_655 yes
O4 H4 O2 0.82 1.91 2.715(4) 166.7 . yes
C8 H8A N3 0.93 2.53 3.441(6) 166.5 2_756 yes
C6 H6A O4 0.93 2.65 3.473(6) 148.0 2_666 yes

_refine_diff_density_max         1.810
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.111

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1923851'
_audit_update_record             
;
2019-06-15 deposited with the CCDC.	2020-02-25 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 H36 N4 O4 Zn'
_chemical_formula_weight         606.02

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

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

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

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

_cell_length_a                   7.3811(13)
_cell_length_b                   13.9023(18)
_cell_length_c                   16.664(2)
_cell_angle_alpha                99.06(3)
_cell_angle_beta                 102.13(2)
_cell_angle_gamma                104.723(18)
_cell_volume                     1576.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1659
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      20.82

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             636
_exptl_transmission_factor_min   0.733
_exptl_transmission_factor_max   0.979
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8602
_diffrn_reflns_av_unetI/netI     0.2961
_diffrn_reflns_av_R_equivalents  0.1279
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         24.977
_diffrn_reflns_theta_full        24.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             5389
_reflns_number_gt                2700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+5.1544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5389
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2595
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.1782
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29539(14) 0.70111(7) 0.71285(6) 0.0388(3) Uani 1 1 d . . . . .
O1 O 0.1759(7) 0.7337(4) 0.8059(3) 0.0412(14) Uani 1 1 d . . . . .
O2 O 0.2534(8) 0.5570(4) 0.7174(4) 0.0500(16) Uani 1 1 d . . . . .
N2 N 0.2328(9) 0.8287(5) 0.6741(4) 0.0364(16) Uani 1 1 d . . . . .
O3 O 0.5868(8) 0.7608(5) 0.7634(4) 0.069(2) Uani 1 1 d . . . . .
H3 H 0.664805 0.731435 0.746452 0.082 Uiso 1 1 d R U . . .
C7 C 0.2806(10) 0.7456(6) 0.5449(5) 0.037(2) Uani 1 1 d . . . . .
C23 C 0.2332(12) 0.3783(7) 0.6878(6) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.2778(9) 0.6626(5) 0.5857(4) 0.0422(18) Uani 1 1 d . . . . .
C21 C 0.2418(11) 0.4790(6) 0.5762(6) 0.042(2) Uani 1 1 d . . . . .
O4 O 0.8055(9) 0.6529(6) 0.7069(5) 0.081(2) Uani 1 1 d . . . . .
H4 H 0.919284 0.678861 0.733685 0.122 Uiso 1 1 calc R U . . .
C8 C 0.2484(10) 0.8329(6) 0.5911(5) 0.038(2) Uani 1 1 d . . . . .
C4 C 0.2605(12) 0.9137(7) 0.4716(5) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.2002(11) 0.8433(7) 0.9372(6) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.1986(11) 0.8266(6) 0.8490(5) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.3213(11) 0.7470(7) 0.4668(5) 0.044(2) Uani 1 1 d . . . . .
H6A H 0.354934 0.693348 0.439096 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2309(11) 0.9136(6) 0.5516(5) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.199030 0.967893 0.579339 0.049 Uiso 1 1 calc R U . . .
N4 N 0.2072(13) 1.0584(7) 0.3994(5) 0.078(3) Uani 1 1 d . . . . .
C22 C 0.2424(11) 0.4756(6) 0.6631(6) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.3103(11) 0.8311(7) 0.4308(5) 0.043(2) Uani 1 1 d . . . . .
C16 C 0.1899(15) 0.7541(8) 0.9819(6) 0.063(3) Uani 1 1 d . . . . .
C24 C 0.2269(13) 0.2950(7) 0.6282(8) 0.066(3) Uani 1 1 d . . . . .
H24A H 0.223534 0.233851 0.644681 0.079 Uiso 1 1 calc R U . . .
C10 C 0.2150(11) 0.9132(6) 0.8105(5) 0.041(2) Uani 1 1 d . . . . .
C2 C 0.2330(12) 0.9968(7) 0.4314(5) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.2237(14) 1.0112(7) 0.8568(6) 0.057(3) Uani 1 1 d . . . . .
H15A H 0.232277 1.065932 0.830617 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2326(12) 0.3869(7) 0.5182(6) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.231861 0.388700 0.462559 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2110(14) 0.9405(8) 0.9774(6) 0.062(3) Uani 1 1 d . . . . .
H13A H 0.213023 0.951338 1.034155 0.074 Uiso 1 1 calc R U . . .
C27 C 0.2411(15) 0.3745(7) 0.7782(7) 0.064(3) Uani 1 1 d . . . . .
C9 C 0.2242(12) 0.9077(6) 0.7238(6) 0.044(2) Uani 1 1 d . . . . .
H9A H 0.223781 0.965579 0.702430 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3687(14) 0.8391(7) 0.3512(7) 0.057(3) Uani 1 1 d . . . . .
N3 N 0.4189(16) 0.8478(8) 0.2965(6) 0.087(3) Uani 1 1 d . . . . .
C25 C 0.2252(13) 0.2980(7) 0.5441(7) 0.064(3) Uani 1 1 d . . . . .
H25A H 0.219031 0.239651 0.506368 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3481(16) 0.7039(9) 0.9730(7) 0.087(4) Uani 1 1 d . . . . .
H17A H 0.336256 0.648855 1.001792 0.131 Uiso 1 1 calc R U . . .
H17B H 0.334384 0.677845 0.914500 0.131 Uiso 1 1 calc R U . . .
H17C H 0.473203 0.753341 0.997271 0.131 Uiso 1 1 calc R U . . .
C29 C 0.0708(16) 0.4038(9) 0.8057(7) 0.084(3) Uani 1 1 d . . . . .
H29A H 0.080817 0.400510 0.863509 0.127 Uiso 1 1 calc R U . . .
H29B H 0.076203 0.471941 0.799572 0.127 Uiso 1 1 calc R U . . .
H29C H -0.050119 0.357236 0.771029 0.127 Uiso 1 1 calc R U . . .
C19 C 0.2150(19) 0.7918(10) 1.0773(6) 0.102(5) Uani 1 1 d . . . . .
H19A H 0.117275 0.823938 1.085173 0.153 Uiso 1 1 calc R U . . .
H19B H 0.201921 0.734750 1.103804 0.153 Uiso 1 1 calc R U . . .
H19C H 0.341191 0.839979 1.102165 0.153 Uiso 1 1 calc R U . . .
C20 C 0.2546(11) 0.5695(7) 0.5435(6) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.245485 0.561688 0.486217 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2201(17) 0.2618(8) 0.7927(8) 0.091(4) Uani 1 1 d . . . . .
H28A H 0.225624 0.261829 0.850808 0.136 Uiso 1 1 calc R U . . .
H28B H 0.098024 0.216459 0.757951 0.136 Uiso 1 1 calc R U . . .
H28C H 0.324004 0.239276 0.778143 0.136 Uiso 1 1 calc R U . . .
C31 C 0.7542(15) 0.5430(8) 0.6980(7) 0.078(3) Uani 1 1 d . . . . .
H31A H 0.866305 0.520640 0.695911 0.117 Uiso 1 1 calc R U . . .
H31B H 0.653657 0.510202 0.647047 0.117 Uiso 1 1 calc R U . . .
H31C H 0.708769 0.525422 0.745286 0.117 Uiso 1 1 calc R U . . .
C14 C 0.2193(15) 1.0239(8) 0.9388(6) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.221793 1.086760 0.968911 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6939(15) 0.8608(9) 0.8097(8) 0.102(4) Uani 1 1 d . . . . .
H32A H 0.829452 0.866083 0.825227 0.153 Uiso 1 1 calc R U . . .
H32B H 0.673672 0.908839 0.775792 0.153 Uiso 1 1 calc R U . . .
H32C H 0.651194 0.875453 0.859637 0.153 Uiso 1 1 calc R U . . .
C30 C 0.4360(16) 0.4434(9) 0.8384(7) 0.086(4) Uani 1 1 d . . . . .
H30A H 0.435948 0.439161 0.895292 0.130 Uiso 1 1 calc R U . . .
H30B H 0.540496 0.421305 0.824016 0.130 Uiso 1 1 calc R U . . .
H30C H 0.452805 0.512764 0.833159 0.130 Uiso 1 1 calc R U . . .
C18 C -0.0110(16) 0.6712(9) 0.9450(7) 0.092(4) Uani 1 1 d . . . . .
H18A H -0.112621 0.701408 0.950010 0.139 Uiso 1 1 calc R U . . .
H18B H -0.025888 0.643099 0.886721 0.139 Uiso 1 1 calc R U . . .
H18C H -0.018302 0.617857 0.975578 0.139 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.965(5) . ?
Zn1 O1 1.986(6) . ?
Zn1 O3 2.033(6) . ?
Zn1 N1 2.071(7) . ?
Zn1 N2 2.104(6) . ?
O1 C11 1.326(10) . ?
O2 C22 1.305(11) . ?
N2 C9 1.292(11) . ?
N2 C8 1.421(10) . ?
O3 C32 1.416(12) . ?
O3 H3 0.8537 . ?
C7 C6 1.399(11) . ?
C7 N1 1.426(9) . ?
C7 C8 1.432(12) . ?
C23 C24 1.386(14) . ?
C23 C22 1.464(11) . ?
C23 C27 1.505(13) . ?
N1 C20 1.322(11) . ?
C21 C20 1.436(11) . ?
C21 C26 1.455(13) . ?
C21 C22 1.457(12) . ?
O4 C31 1.453(12) . ?
O4 H4 0.8200 . ?
C8 C5 1.407(10) . ?
C4 C5 1.396(11) . ?
C4 C3 1.411(12) . ?
C4 C2 1.460(11) . ?
C12 C13 1.385(13) . ?
C12 C11 1.448(12) . ?
C12 C16 1.537(11) . ?
C11 C10 1.442(10) . ?
C6 C3 1.408(10) . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
N4 C2 1.113(10) . ?
C3 C1 1.490(13) . ?
C16 C17 1.526(15) . ?
C16 C19 1.551(14) . ?
C16 C18 1.560(13) . ?
C24 C25 1.406(14) . ?
C24 H24A 0.9300 . ?
C10 C15 1.435(13) . ?
C10 C9 1.451(11) . ?
C15 C14 1.359(13) . ?
C15 H15A 0.9300 . ?
C26 C25 1.365(12) . ?
C26 H26A 0.9300 . ?
C13 C14 1.407(13) . ?
C13 H13A 0.9300 . ?
C27 C30 1.544(14) . ?
C27 C29 1.549(14) . ?
C27 C28 1.596(12) . ?
C9 H9A 0.9300 . ?
C1 N3 1.066(12) . ?
C25 H25A 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C14 H14A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O2 Zn1 O1 94.9(2) . . ?
O2 Zn1 O3 102.0(3) . . ?
O1 Zn1 O3 105.6(3) . . ?
O2 Zn1 N1 89.3(3) . . ?
O1 Zn1 N1 150.8(2) . . ?
O3 Zn1 N1 101.8(3) . . ?
O2 Zn1 N2 157.4(2) . . ?
O1 Zn1 N2 85.8(2) . . ?
O3 Zn1 N2 99.6(3) . . ?
N1 Zn1 N2 79.6(3) . . ?
C11 O1 Zn1 125.6(5) . . ?
C22 O2 Zn1 133.5(5) . . ?
C9 N2 C8 120.4(7) . . ?
C9 N2 Zn1 124.9(5) . . ?
C8 N2 Zn1 113.1(5) . . ?
C32 O3 Zn1 128.8(6) . . ?
C32 O3 H3 108.7 . . ?
Zn1 O3 H3 120.5 . . ?
C6 C7 N1 123.9(8) . . ?
C6 C7 C8 120.2(7) . . ?
N1 C7 C8 115.8(7) . . ?
C24 C23 C22 118.8(9) . . ?
C24 C23 C27 122.8(9) . . ?
C22 C23 C27 118.4(9) . . ?
C20 N1 C7 121.9(7) . . ?
C20 N1 Zn1 124.5(5) . . ?
C7 N1 Zn1 113.5(5) . . ?
C20 C21 C26 116.9(8) . . ?
C20 C21 C22 123.9(8) . . ?
C26 C21 C22 119.1(7) . . ?
C31 O4 H4 109.5 . . ?
C5 C8 N2 125.4(8) . . ?
C5 C8 C7 118.8(8) . . ?
N2 C8 C7 115.7(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C2 119.5(8) . . ?
C3 C4 C2 121.9(8) . . ?
C13 C12 C11 117.6(8) . . ?
C13 C12 C16 123.0(9) . . ?
C11 C12 C16 119.5(8) . . ?
O1 C11 C10 122.3(8) . . ?
O1 C11 C12 120.2(7) . . ?
C10 C11 C12 117.5(8) . . ?
C7 C6 C3 118.8(8) . . ?
C7 C6 H6A 120.6 . . ?
C3 C6 H6A 120.6 . . ?
C4 C5 C8 121.2(8) . . ?
C4 C5 H5A 119.4 . . ?
C8 C5 H5A 119.4 . . ?
O2 C22 C21 121.0(7) . . ?
O2 C22 C23 121.2(8) . . ?
C21 C22 C23 117.8(9) . . ?
C6 C3 C4 121.8(8) . . ?
C6 C3 C1 120.1(8) . . ?
C4 C3 C1 117.9(7) . . ?
C17 C16 C12 112.3(8) . . ?
C17 C16 C19 107.3(9) . . ?
C12 C16 C19 110.6(9) . . ?
C17 C16 C18 108.3(10) . . ?
C12 C16 C18 110.3(7) . . ?
C19 C16 C18 107.9(9) . . ?
C23 C24 C25 123.5(9) . . ?
C23 C24 H24A 118.2 . . ?
C25 C24 H24A 118.2 . . ?
C15 C10 C11 121.2(8) . . ?
C15 C10 C9 115.8(7) . . ?
C11 C10 C9 122.9(8) . . ?
N4 C2 C4 178.0(10) . . ?
C14 C15 C10 120.0(9) . . ?
C14 C15 H15A 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C25 C26 C21 121.0(9) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C12 C13 C14 124.8(9) . . ?
C12 C13 H13A 117.6 . . ?
C14 C13 H13A 117.6 . . ?
C23 C27 C30 111.7(8) . . ?
C23 C27 C29 112.0(8) . . ?
C30 C27 C29 109.8(10) . . ?
C23 C27 C28 111.4(9) . . ?
C30 C27 C28 106.5(8) . . ?
C29 C27 C28 105.1(8) . . ?
N2 C9 C10 125.0(7) . . ?
N2 C9 H9A 117.5 . . ?
C10 C9 H9A 117.5 . . ?
N3 C1 C3 176.5(12) . . ?
C26 C25 C24 119.7(10) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
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 . . ?
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 . . ?
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 . . ?
N1 C20 C21 127.4(8) . . ?
N1 C20 H20A 116.3 . . ?
C21 C20 H20A 116.3 . . ?
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 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C14 C13 118.9(10) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 . . ?
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 . . ?

_refine_diff_density_max         1.022
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.125

