# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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 1413137'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_date             2015-07-03T12:35:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H58 N4 O12 Zn3'
_chemical_formula_sum            'C46 H58 N4 O12 Zn3'
_chemical_formula_weight         1055.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.5958(6)
_cell_length_b                   15.6026(9)
_cell_length_c                   16.4916(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                90
_cell_volume                     2398.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    53536
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      28.59
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_T_max  0.609
_shelx_estimated_absorpt_T_min   0.569
_shelx_estimated_absorpt_T_max   0.636

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_number            53536
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         28.594
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             6032
_reflns_number_gt                5763
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0343P)²+2.3384P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6032
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0725
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C20 C 0.81498(15) 0.43079(10) 0.54932(9) 0.0159(3) Uani 1 1 d . . . . .
C21 C 0.88641(16) 0.51588(10) 0.57455(10) 0.0198(3) Uani 1 1 d . . . . .
H21A H 0.9747 0.5069 0.6179 0.03 Uiso 1 1 calc R U . . .
H21B H 0.8213 0.553 0.5963 0.03 Uiso 1 1 calc R U . . .
H21C H 0.9098 0.5431 0.5259 0.03 Uiso 1 1 calc R U . . .
C22 C 0.55353(17) 0.66221(11) 0.62233(10) 0.0203(3) Uani 1 1 d . . . . .
C23 C 0.6385(2) 0.69119(12) 0.70708(12) 0.0316(4) Uani 1 1 d . . . . .
H23A H 0.6934 0.6428 0.7363 0.047 Uiso 1 1 calc R U . . .
H23B H 0.5727 0.7125 0.7397 0.047 Uiso 1 1 calc R U . . .
H23C H 0.7045 0.7371 0.7002 0.047 Uiso 1 1 calc R U . . .
O4 O 0.87759(12) 0.37156(8) 0.52513(8) 0.0231(2) Uani 1 1 d . . . . .
O6 O 0.46913(13) 0.71829(8) 0.57989(7) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.73507(15) 0.16701(9) 0.65913(9) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.62910(17) 0.10929(11) 0.66991(10) 0.0222(3) Uani 1 1 d . . . . .
C3 C 0.63733(19) 0.07707(12) 0.74969(11) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.5676 0.037 0.758 0.033 Uiso 1 1 calc R U . . .
C4 C 0.74543(19) 0.10245(12) 0.81705(11) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.7491 0.0801 0.8711 0.031 Uiso 1 1 calc R U . . .
C5 C 0.84814(17) 0.16040(11) 0.80540(10) 0.0210(3) Uani 1 1 d . . . . .
H5 H 0.9215 0.178 0.8519 0.025 Uiso 1 1 calc R U . . .
C6 C 0.84570(16) 0.19351(9) 0.72621(10) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.96116(18) 0.25339(12) 0.71325(11) 0.0257(3) Uani 1 1 d . . . . .
H7A H 1.0131 0.2766 0.7672 0.039 Uiso 1 1 calc R U . . .
H7B H 0.9176 0.3005 0.6766 0.039 Uiso 1 1 calc R U . . .
H7C H 1.0281 0.2221 0.6875 0.039 Uiso 1 1 calc R U . . .
C8 C 0.5087(2) 0.08375(13) 0.59724(12) 0.0336(4) Uani 1 1 d . . . . .
H8A H 0.4388 0.0491 0.6174 0.05 Uiso 1 1 calc R U . . .
H8B H 0.5475 0.0503 0.5574 0.05 Uiso 1 1 calc R U . . .
H8C H 0.4617 0.1353 0.5697 0.05 Uiso 1 1 calc R U . . .
C9 C 0.79485(17) 0.15998(11) 0.53113(10) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.851 0.1124 0.5559 0.027 Uiso 1 1 calc R U . . .
C10 C 0.87132(19) 0.12876(11) 0.40500(11) 0.0256(3) Uani 1 1 d . . . . .
C11 C 1.0192(2) 0.11650(14) 0.43519(12) 0.0343(4) Uani 1 1 d . . . . .
C12 C 1.0889(2) 0.06360(15) 0.38771(13) 0.0404(5) Uani 1 1 d . . . . .
H12 H 1.1888 0.0529 0.407 0.048 Uiso 1 1 calc R U . . .
C13 C 1.0153(3) 0.02747(14) 0.31438(13) 0.0401(5) Uani 1 1 d . . . . .
H13 H 1.064 -0.0085 0.2837 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8704(3) 0.04314(12) 0.28481(12) 0.0345(4) Uani 1 1 d . . . . .
H14 H 0.8207 0.0183 0.2335 0.041 Uiso 1 1 calc R U . . .
C15 C 0.7962(2) 0.09459(11) 0.32893(11) 0.0275(3) Uani 1 1 d . . . . .
C16 C 1.1037(2) 0.1601(2) 0.51330(14) 0.0493(6) Uani 1 1 d . . . . .
H16A H 1.05 0.2097 0.5259 0.074 Uiso 1 1 calc R U . . .
H16B H 1.1964 0.1791 0.5046 0.074 Uiso 1 1 calc R U . . .
H16C H 1.1195 0.1197 0.5601 0.074 Uiso 1 1 calc R U . . .
C17 C 0.6408(2) 0.11641(14) 0.29306(12) 0.0335(4) Uani 1 1 d . . . . .
H17A H 0.6325 0.1769 0.2768 0.05 Uiso 1 1 calc R U . . .
H17B H 0.5858 0.1059 0.3351 0.05 Uiso 1 1 calc R U . . .
H17C H 0.6029 0.0806 0.2439 0.05 Uiso 1 1 calc R U . . .
C18 C 0.36607(15) 0.36922(10) 0.59751(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.24307(18) 0.35495(12) 0.63847(12) 0.0269(4) Uani 1 1 d . . . . .
H19A H 0.2544 0.3925 0.6872 0.04 Uiso 1 1 calc R U . . .
H19B H 0.2426 0.295 0.6562 0.04 Uiso 1 1 calc R U . . .
H19C H 0.1523 0.3681 0.5986 0.04 Uiso 1 1 calc R U . . .
N1 N 0.72596(14) 0.20237(8) 0.57711(8) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.79269(16) 0.17806(10) 0.45231(9) 0.0240(3) Uani 1 1 d . . . . .
H2 H 0.7412 0.2218 0.4283 0.029 Uiso 1 1 calc R U . . .
O1 O 0.44435(12) 0.30481(7) 0.59171(8) 0.0236(2) Uani 1 1 d . . . . .
O2 O 0.38197(11) 0.44331(7) 0.57224(7) 0.0182(2) Uani 1 1 d . . . . .
O3 O 0.68196(11) 0.42312(7) 0.55735(7) 0.0160(2) Uani 1 1 d . . . . .
O5 O 0.57114(12) 0.58847(7) 0.59845(7) 0.0199(2) Uani 1 1 d . . . . .
Zn1 Zn 0.60736(2) 0.30625(2) 0.53937(2) 0.01613(6) Uani 1 1 d . . . . .
Zn2 Zn 0.5 0.5 0.5 0.01345(6) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C20 O4 1.2198(19) . ?
C20 O3 1.3197(17) . ?
C20 C21 1.506(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O5 1.241(2) . ?
C22 O6 1.281(2) . ?
C22 C23 1.510(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
O6 Zn1 1.9666(12) 3_666 ?
C1 C2 1.401(2) . ?
C1 C6 1.401(2) . ?
C1 N1 1.4442(19) . ?
C2 C3 1.393(2) . ?
C2 C8 1.507(2) . ?
C3 C4 1.385(3) . ?
C3 H3 0.95 . ?
C4 C5 1.384(2) . ?
C4 H4 0.95 . ?
C5 C6 1.399(2) . ?
C5 H5 0.95 . ?
C6 C7 1.503(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N1 1.299(2) . ?
C9 N2 1.325(2) . ?
C9 H9 0.95 . ?
C10 C15 1.395(2) . ?
C10 C11 1.401(3) . ?
C10 N2 1.432(2) . ?
C11 C12 1.411(3) . ?
C11 C16 1.511(3) . ?
C12 C13 1.369(3) . ?
C12 H12 0.95 . ?
C13 C14 1.382(3) . ?
C13 H13 0.95 . ?
C14 C15 1.388(3) . ?
C14 H14 0.95 . ?
C15 C17 1.507(3) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 O2 1.2504(19) . ?
C18 O1 1.2718(19) . ?
C18 C19 1.509(2) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
N1 Zn1 1.9932(13) . ?
N2 H2 0.88 . ?
O1 Zn1 1.9581(12) . ?
O2 Zn2 2.0312(11) . ?
O3 Zn1 1.9555(11) . ?
O3 Zn2 2.1441(10) . ?
O5 Zn2 2.1166(11) . ?
Zn1 O6 1.9665(12) 3_666 ?
Zn2 O2 2.0312(11) 3_666 ?
Zn2 O5 2.1166(11) 3_666 ?
Zn2 O3 2.1441(10) 3_666 ?

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
O4 C20 O3 121.82(14) . . ?
O4 C20 C21 122.06(13) . . ?
O3 C20 C21 116.08(13) . . ?
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 . . ?
O5 C22 O6 125.17(15) . . ?
O5 C22 C23 119.16(15) . . ?
O6 C22 C23 115.66(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 O6 Zn1 116.78(11) . 3_666 ?
C2 C1 C6 121.74(14) . . ?
C2 C1 N1 118.71(13) . . ?
C6 C1 N1 119.51(13) . . ?
C3 C2 C1 118.16(15) . . ?
C3 C2 C8 121.09(16) . . ?
C1 C2 C8 120.75(15) . . ?
C4 C3 C2 121.18(16) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.07(15) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.99(14) . . ?
C5 C6 C7 120.85(14) . . ?
C1 C6 C7 121.13(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 124.93(16) . . ?
N1 C9 H9 117.5 . . ?
N2 C9 H9 117.5 . . ?
C15 C10 C11 122.02(16) . . ?
C15 C10 N2 117.96(16) . . ?
C11 C10 N2 120.02(16) . . ?
C10 C11 C12 117.15(19) . . ?
C10 C11 C16 122.31(17) . . ?
C12 C11 C16 120.50(19) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.26(17) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 121.05(18) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C10 118.22(18) . . ?
C14 C15 C17 120.52(17) . . ?
C10 C15 C17 121.18(16) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 . . ?
O2 C18 O1 125.76(14) . . ?
O2 C18 C19 117.13(14) . . ?
O1 C18 C19 117.12(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 N1 C1 115.23(13) . . ?
C9 N1 Zn1 124.32(11) . . ?
C1 N1 Zn1 120.40(9) . . ?
C9 N2 C10 122.19(15) . . ?
C9 N2 H2 118.9 . . ?
C10 N2 H2 118.9 . . ?
C18 O1 Zn1 124.89(10) . . ?
C18 O2 Zn2 136.67(10) . . ?
C20 O3 Zn1 113.41(9) . . ?
C20 O3 Zn2 127.63(9) . . ?
Zn1 O3 Zn2 102.97(4) . . ?
C22 O5 Zn2 143.60(11) . . ?
O3 Zn1 O1 104.24(5) . . ?
O3 Zn1 O6 111.67(5) . 3_666 ?
O1 Zn1 O6 106.93(5) . 3_666 ?
O3 Zn1 N1 123.34(5) . . ?
O1 Zn1 N1 108.04(5) . . ?
O6 Zn1 N1 101.75(5) 3_666 . ?
O2 Zn2 O2 180.00(7) . 3_666 ?
O2 Zn2 O5 92.45(4) . 3_666 ?
O2 Zn2 O5 87.55(4) 3_666 3_666 ?
O2 Zn2 O5 87.55(4) . . ?
O2 Zn2 O5 92.45(4) 3_666 . ?
O5 Zn2 O5 180 3_666 . ?
O2 Zn2 O3 90.39(4) . . ?
O2 Zn2 O3 89.61(4) 3_666 . ?
O5 Zn2 O3 93.09(4) 3_666 . ?
O5 Zn2 O3 86.91(4) . . ?
O2 Zn2 O3 89.61(4) . 3_666 ?
O2 Zn2 O3 90.39(4) 3_666 3_666 ?
O5 Zn2 O3 86.92(4) 3_666 3_666 ?
O5 Zn2 O3 93.08(4) . 3_666 ?
O3 Zn2 O3 180 . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C22 O6 Zn1 -13.0(2) . . . 3_666 ?
C23 C22 O6 Zn1 165.71(12) . . . 3_666 ?
C6 C1 C2 C3 -1.1(2) . . . . ?
N1 C1 C2 C3 -178.62(15) . . . . ?
C6 C1 C2 C8 178.20(16) . . . . ?
N1 C1 C2 C8 0.7(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C8 C2 C3 C4 -178.03(18) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 -177.27(16) . . . . ?
C2 C1 C6 C5 0.1(2) . . . . ?
N1 C1 C6 C5 177.62(13) . . . . ?
C2 C1 C6 C7 178.12(15) . . . . ?
N1 C1 C6 C7 -4.4(2) . . . . ?
C15 C10 C11 C12 -3.6(3) . . . . ?
N2 C10 C11 C12 176.77(18) . . . . ?
C15 C10 C11 C16 174.1(2) . . . . ?
N2 C10 C11 C16 -5.5(3) . . . . ?
C10 C11 C12 C13 1.4(3) . . . . ?
C16 C11 C12 C13 -176.4(2) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C10 -1.3(3) . . . . ?
C13 C14 C15 C17 175.54(18) . . . . ?
C11 C10 C15 C14 3.6(3) . . . . ?
N2 C10 C15 C14 -176.79(16) . . . . ?
C11 C10 C15 C17 -173.23(18) . . . . ?
N2 C10 C15 C17 6.4(3) . . . . ?
N2 C9 N1 C1 175.32(16) . . . . ?
N2 C9 N1 Zn1 -2.1(2) . . . . ?
C2 C1 N1 C9 -91.97(18) . . . . ?
C6 C1 N1 C9 90.43(17) . . . . ?
C2 C1 N1 Zn1 85.57(16) . . . . ?
C6 C1 N1 Zn1 -92.03(15) . . . . ?
N1 C9 N2 C10 179.92(16) . . . . ?
C15 C10 N2 C9 125.57(19) . . . . ?
C11 C10 N2 C9 -54.8(3) . . . . ?
O2 C18 O1 Zn1 -1.3(2) . . . . ?
C19 C18 O1 Zn1 178.70(11) . . . . ?
O1 C18 O2 Zn2 11.0(3) . . . . ?
C19 C18 O2 Zn2 -168.96(12) . . . . ?
O4 C20 O3 Zn1 6.59(18) . . . . ?
C21 C20 O3 Zn1 -171.38(10) . . . . ?
O4 C20 O3 Zn2 -123.40(13) . . . . ?
C21 C20 O3 Zn2 58.63(16) . . . . ?
O6 C22 O5 Zn2 -4.0(3) . . . . ?
C23 C22 O5 Zn2 177.33(14) . . . . ?


# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/HEXANE'
####################################################################### 
# 
# 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 1413165'
_audit_update_record             
;
2016-01-23 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H84 N4 O8 Zn2'
_chemical_formula_sum            'C58 H84 N4 O8 Zn2'
_chemical_formula_weight         1096.03

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'
Zn Zn 0.2839 1.4301 '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'

_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                   13.9570(3)
_cell_length_b                   21.3908(4)
_cell_length_c                   21.4967(5)
_cell_angle_alpha                94.5420(10)
_cell_angle_beta                 108.7660(10)
_cell_angle_gamma                100.3160(10)
_cell_volume                     5913.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    133169
_cell_measurement_theta_min      0.98
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.285
_exptl_absorpt_coefficient_mu    0.864
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            133169
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.978
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28279
_reflns_number_gt                23024
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0387P)²+4.6119P] 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         28279
_refine_ls_number_parameters     1348
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_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 -0.02186(12) 0.57367(7) 0.25635(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C -0.03948(13) 0.62026(8) 0.21403(9) 0.0234(3) Uani 1 1 d . . . . .
C3 C -0.09252(14) 0.66586(8) 0.22787(10) 0.0298(4) Uani 1 1 d . . . . .
H3 H -0.1059 0.6976 0.1997 0.036 Uiso 1 1 calc R U . . .
C4 C -0.12616(15) 0.66585(9) 0.28180(11) 0.0341(4) Uani 1 1 d . . . . .
H4 H -0.1633 0.6969 0.2899 0.041 Uiso 1 1 calc R U . . .
C5 C -0.10562(15) 0.62079(8) 0.32362(10) 0.0299(4) Uani 1 1 d . . . . .
H5 H -0.1279 0.6216 0.3610 0.036 Uiso 1 1 calc R U . . .
C6 C -0.05269(13) 0.57386(8) 0.31240(9) 0.0226(3) Uani 1 1 d . . . . .
C7 C -0.02531(14) 0.52792(8) 0.36278(9) 0.0249(3) Uani 1 1 d . . . . .
H7 H -0.0099 0.4904 0.3399 0.030 Uiso 1 1 calc R U . . .
C8 C 0.07325(18) 0.55922(12) 0.42110(11) 0.0475(6) Uani 1 1 d . . . . .
H8A H 0.1297 0.5739 0.4043 0.071 Uiso 1 1 calc R U . . .
H8B H 0.0924 0.5278 0.4511 0.071 Uiso 1 1 calc R U . . .
H8C H 0.0608 0.5960 0.4452 0.071 Uiso 1 1 calc R U . . .
C9 C -0.11375(18) 0.50180(12) 0.38693(13) 0.0477(6) Uani 1 1 d . . . . .
H9A H -0.1295 0.5372 0.4110 0.072 Uiso 1 1 calc R U . . .
H9B H -0.0934 0.4703 0.4166 0.072 Uiso 1 1 calc R U . . .
H9C H -0.1753 0.4811 0.3487 0.072 Uiso 1 1 calc R U . . .
C10 C -0.00546(15) 0.61989(8) 0.15383(9) 0.0295(4) Uani 1 1 d D . . . .
H10 H 0.0424 0.5900 0.1552 0.035 Uiso 1 1 calc R U . A 1
C11 C 0.0401(2) 0.68554(10) 0.14227(12) 0.0444(5) Uani 1 1 d . . . . .
H11A H 0.0656 0.6811 0.1050 0.067 Uiso 1 1 calc R U . . .
H11B H 0.0977 0.7072 0.1824 0.067 Uiso 1 1 calc R U . . .
H11C H -0.0133 0.7110 0.1319 0.067 Uiso 1 1 calc R U . . .
C12A C -0.1080(8) 0.5986(7) 0.0899(3) 0.046(2) Uani 0.50(2) 1 d D . P B 1
H12A H -0.1429 0.5547 0.0901 0.069 Uiso 0.50(2) 1 calc R U P B 1
H12B H -0.0894 0.6004 0.0497 0.069 Uiso 0.50(2) 1 calc R U P B 1
H12C H -0.1545 0.6278 0.0905 0.069 Uiso 0.50(2) 1 calc R U P B 1
C12B C -0.0787(8) 0.5738(6) 0.0950(3) 0.042(2) Uani 0.50(2) 1 d D . P B 2
H12D H -0.0911 0.5309 0.1076 0.063 Uiso 0.50(2) 1 calc R U P B 2
H12E H -0.0487 0.5726 0.0596 0.063 Uiso 0.50(2) 1 calc R U P B 2
H12F H -0.1445 0.5877 0.0790 0.063 Uiso 0.50(2) 1 calc R U P B 2
C13 C -0.01920(12) 0.46712(7) 0.22701(8) 0.0179(3) Uani 1 1 d . . . C 2
H13 H -0.0903 0.4593 0.2230 0.021 Uiso 1 1 calc R U . C 2
C14 C -0.03740(12) 0.35166(7) 0.20554(9) 0.0202(3) Uani 1 1 d . . . C 2
C15 C -0.02662(13) 0.31879(8) 0.26028(9) 0.0241(3) Uani 1 1 d . . . C 2
C16 C -0.08077(14) 0.25498(8) 0.24845(10) 0.0291(4) Uani 1 1 d . . . C 2
H16 H -0.0745 0.2312 0.2845 0.035 Uiso 1 1 calc R U . C 2
C17 C -0.14303(14) 0.22601(8) 0.18534(11) 0.0310(4) Uani 1 1 d . . . C 2
H17 H -0.1804 0.1829 0.1786 0.037 Uiso 1 1 calc R U . C 2
C18 C -0.15185(14) 0.25905(8) 0.13155(10) 0.0291(4) Uani 1 1 d . . . C 2
H18 H -0.1948 0.2383 0.0883 0.035 Uiso 1 1 calc R U . C 2
C19 C -0.09797(13) 0.32267(8) 0.14058(9) 0.0240(3) Uani 1 1 d . . . C 2
C20 C -0.10039(15) 0.35864(9) 0.08213(9) 0.0320(4) Uani 1 1 d . . . C 2
H20 H -0.0989 0.4045 0.0965 0.038 Uiso 1 1 calc R U . C 2
C21 C -0.19768(19) 0.33344(12) 0.02113(11) 0.0502(6) Uani 1 1 d . . . C 2
H21A H -0.1985 0.2895 0.0038 0.075 Uiso 1 1 calc R U . C 2
H21B H -0.1977 0.3611 -0.0131 0.075 Uiso 1 1 calc R U . C 2
H21C H -0.2593 0.3336 0.0336 0.075 Uiso 1 1 calc R U . C 2
C22 C -0.00316(19) 0.35712(13) 0.06413(12) 0.0479(6) Uani 1 1 d . . . C 2
H22A H 0.0587 0.3747 0.1033 0.072 Uiso 1 1 calc R U . C 2
H22B H -0.0028 0.3830 0.0285 0.072 Uiso 1 1 calc R U . C 2
H22C H -0.0031 0.3127 0.0490 0.072 Uiso 1 1 calc R U . C 2
C23 C 0.04041(15) 0.35018(9) 0.33038(10) 0.0309(4) Uani 1 1 d . . . C 2
H23 H 0.0674 0.3963 0.3286 0.037 Uiso 1 1 calc R U . C 2
C24 C 0.13357(19) 0.31987(13) 0.35740(12) 0.0525(6) Uani 1 1 d . . . C 2
H24A H 0.1095 0.2741 0.3582 0.079 Uiso 1 1 calc R U . C 2
H24B H 0.1752 0.3412 0.4026 0.079 Uiso 1 1 calc R U . C 2
H24C H 0.1760 0.3248 0.3288 0.079 Uiso 1 1 calc R U . C 2
C25 C -0.02194(19) 0.34825(11) 0.37722(11) 0.0421(5) Uani 1 1 d . . . C 2
H25A H -0.0821 0.3673 0.3588 0.063 Uiso 1 1 calc R U . C 2
H25B H 0.0218 0.3727 0.4207 0.063 Uiso 1 1 calc R U . C 2
H25C H -0.0456 0.3036 0.3823 0.063 Uiso 1 1 calc R U . C 2
C26 C 0.30968(13) 0.65821(8) 0.28935(9) 0.0254(4) Uani 1 1 d . . . C 2
C27 C 0.37180(16) 0.72613(9) 0.30643(13) 0.0429(5) Uani 1 1 d . . . C 2
H27A H 0.4425 0.7265 0.3073 0.064 Uiso 1 1 calc R U . C 2
H27B H 0.3739 0.7446 0.3502 0.064 Uiso 1 1 calc R U . C 2
H27C H 0.3395 0.7516 0.2730 0.064 Uiso 1 1 calc R U . C 2
C28 C 0.32175(14) 0.49065(8) 0.35917(9) 0.0252(4) Uani 1 1 d . . . C 2
C29 C 0.3519(2) 0.48352(19) 0.43114(12) 0.0729(10) Uani 1 1 d . . . C 2
H29A H 0.4067 0.5204 0.4574 0.109 Uiso 1 1 calc R U . C 2
H29B H 0.3773 0.4439 0.4380 0.109 Uiso 1 1 calc R U . C 2
H29C H 0.2914 0.4817 0.4453 0.109 Uiso 1 1 calc R U . C 2
C30 C 0.24048(13) 0.50874(8) 0.13897(8) 0.0237(3) Uani 1 1 d . . . C 2
C31 C 0.21166(19) 0.51030(14) 0.06567(11) 0.0501(6) Uani 1 1 d . . . C 2
H31A H 0.1999 0.4668 0.0425 0.075 Uiso 1 1 calc R U . C 2
H31B H 0.2680 0.5384 0.0569 0.075 Uiso 1 1 calc R U . C 2
H31C H 0.1482 0.5267 0.0497 0.075 Uiso 1 1 calc R U . C 2
C32 C 0.24754(13) 0.34330(8) 0.21043(9) 0.0257(4) Uani 1 1 d . . . C 2
C33 C 0.18223(15) 0.27598(9) 0.19100(11) 0.0353(5) Uani 1 1 d . . . C 2
H33A H 0.1108 0.2770 0.1877 0.053 Uiso 1 1 calc R U . C 2
H33B H 0.2103 0.2495 0.2247 0.053 Uiso 1 1 calc R U . C 2
H33C H 0.1830 0.2576 0.1480 0.053 Uiso 1 1 calc R U . C 2
C34 C 0.58870(12) 0.42775(7) 0.24857(9) 0.0202(3) Uani 1 1 d . . . C 2
C35 C 0.61104(13) 0.38605(8) 0.29601(9) 0.0257(4) Uani 1 1 d . . . C 2
C36 C 0.66982(15) 0.34163(9) 0.28791(11) 0.0326(4) Uani 1 1 d . . . C 2
H36 H 0.6864 0.3133 0.3197 0.039 Uiso 1 1 calc R U . C 2
C37 C 0.70448(15) 0.33818(9) 0.23431(11) 0.0355(5) Uani 1 1 d . . . C 2
H37 H 0.7457 0.3083 0.2301 0.043 Uiso 1 1 calc R U . C 2
C38 C 0.67896(14) 0.37808(9) 0.18734(10) 0.0303(4) Uani 1 1 d . . . C 2
H38 H 0.7020 0.3749 0.1504 0.036 Uiso 1 1 calc R U . C 2
C39 C 0.61976(13) 0.42324(8) 0.19266(9) 0.0242(3) Uani 1 1 d . . . C 2
C40 C 0.58893(14) 0.46349(9) 0.13724(9) 0.0281(4) Uani 1 1 d . . . C 2
H40 H 0.5447 0.4915 0.1484 0.034 Uiso 1 1 calc R U . C 2
C41 C 0.68271(18) 0.50658(12) 0.12997(14) 0.0507(6) Uani 1 1 d . . . C 2
H41A H 0.7227 0.5346 0.1721 0.076 Uiso 1 1 calc R U . C 2
H41B H 0.6596 0.5329 0.0950 0.076 Uiso 1 1 calc R U . C 2
H41C H 0.7264 0.4800 0.1181 0.076 Uiso 1 1 calc R U . C 2
C42 C 0.5257(2) 0.42099(14) 0.07105(13) 0.0670(8) Uani 1 1 d . . . C 2
H42A H 0.5686 0.3944 0.0583 0.100 Uiso 1 1 calc R U . C 2
H42B H 0.5028 0.4481 0.0368 0.100 Uiso 1 1 calc R U . C 2
H42C H 0.4650 0.3932 0.0755 0.100 Uiso 1 1 calc R U . C 2
C43 C 0.57483(15) 0.38781(9) 0.35553(10) 0.0300(4) Uani 1 1 d . . . C 2
H43 H 0.5304 0.4202 0.3514 0.036 Uiso 1 1 calc R U . C 2
C44 C 0.66645(17) 0.40905(10) 0.42084(11) 0.0393(5) Uani 1 1 d . . . C 2
H44A H 0.7142 0.3800 0.4245 0.059 Uiso 1 1 calc R U . C 2
H44B H 0.6409 0.4079 0.4583 0.059 Uiso 1 1 calc R U . C 2
H44C H 0.7029 0.4529 0.4216 0.059 Uiso 1 1 calc R U . C 2
C45 C 0.50892(17) 0.32260(10) 0.35701(12) 0.0403(5) Uani 1 1 d . . . C 2
H45A H 0.4510 0.3094 0.3149 0.060 Uiso 1 1 calc R U . C 2
H45B H 0.4818 0.3264 0.3936 0.060 Uiso 1 1 calc R U . C 2
H45C H 0.5518 0.2904 0.3635 0.060 Uiso 1 1 calc R U . C 2
C46 C 0.57843(12) 0.53440(8) 0.26869(8) 0.0193(3) Uani 1 1 d . . . C 2
H46 H 0.6496 0.5432 0.2729 0.023 Uiso 1 1 calc R U . C 2
C47 C 0.59137(12) 0.64991(8) 0.28877(9) 0.0221(3) Uani 1 1 d . . . C 2
C48 C 0.63048(13) 0.68067(8) 0.35462(9) 0.0259(4) Uani 1 1 d . . . C 2
C49 C 0.68276(14) 0.74487(9) 0.36695(10) 0.0315(4) Uani 1 1 d . . . C 2
H49 H 0.7105 0.7670 0.4111 0.038 Uiso 1 1 calc R U . C 2
C50 C 0.69450(14) 0.77662(8) 0.31542(11) 0.0333(4) Uani 1 1 d . . . C 2
H50 H 0.7316 0.8200 0.3246 0.040 Uiso 1 1 calc R U . C 2
C51 C 0.65297(15) 0.74596(9) 0.25097(10) 0.0326(4) Uani 1 1 d . . . C 2
H51 H 0.6608 0.7687 0.2161 0.039 Uiso 1 1 calc R U . C 2
C52 C 0.59957(14) 0.68198(8) 0.23597(9) 0.0277(4) Uani 1 1 d . . . C 2
C53 C 0.54770(17) 0.64984(10) 0.16424(10) 0.0378(5) Uani 1 1 d . . . C 2
H53 H 0.5395 0.6024 0.1640 0.045 Uiso 1 1 calc R U . C 2
C54 C 0.43953(18) 0.66359(14) 0.13683(12) 0.0560(7) Uani 1 1 d . . . C 2
H54A H 0.3990 0.6481 0.1644 0.084 Uiso 1 1 calc R U . C 2
H54B H 0.4050 0.6415 0.0911 0.084 Uiso 1 1 calc R U . C 2
H54C H 0.4451 0.7100 0.1373 0.084 Uiso 1 1 calc R U . C 2
C55 C 0.6101(2) 0.66938(13) 0.11943(11) 0.0494(6) Uani 1 1 d . . . C 2
H55A H 0.6135 0.7149 0.1151 0.074 Uiso 1 1 calc R U . C 2
H55B H 0.5765 0.6434 0.0755 0.074 Uiso 1 1 calc R U . C 2
H55C H 0.6805 0.6623 0.1390 0.074 Uiso 1 1 calc R U . C 2
C56 C 0.61666(16) 0.64454(10) 0.41036(10) 0.0343(4) Uani 1 1 d . . . C 2
H56 H 0.5499 0.6118 0.3920 0.041 Uiso 1 1 calc R U . C 2
C57 C 0.70454(18) 0.60920(10) 0.43476(11) 0.0384(5) Uani 1 1 d . . . C 2
H57A H 0.7047 0.5795 0.3977 0.058 Uiso 1 1 calc R U . C 2
H57B H 0.6943 0.5850 0.4698 0.058 Uiso 1 1 calc R U . C 2
H57C H 0.7709 0.6404 0.4524 0.058 Uiso 1 1 calc R U . C 2
C58 C 0.6115(2) 0.68872(14) 0.46863(13) 0.0578(7) Uani 1 1 d . . . C 2
H58A H 0.6792 0.7179 0.4909 0.087 Uiso 1 1 calc R U . C 2
H58B H 0.5932 0.6626 0.5003 0.087 Uiso 1 1 calc R U . C 2
H58C H 0.5589 0.7138 0.4519 0.087 Uiso 1 1 calc R U . C 2
C59 C 0.15848(12) -0.07799(7) 0.00622(8) 0.0178(3) Uani 1 1 d . . . D 2
C60 C 0.17058(13) -0.11575(8) 0.05755(9) 0.0216(3) Uani 1 1 d . . . D 2
C61 C 0.08587(15) -0.16367(8) 0.05407(10) 0.0301(4) Uani 1 1 d . . . D 2
H61 H 0.0921 -0.1899 0.0882 0.036 Uiso 1 1 calc R U . D 2
C62 C -0.00662(15) -0.17363(9) 0.00194(11) 0.0342(4) Uani 1 1 d . . . D 2
H62 H -0.0634 -0.2063 0.0006 0.041 Uiso 1 1 calc R U . D 2
C63 C -0.01699(13) -0.13622(9) -0.04834(10) 0.0287(4) Uani 1 1 d . . . D 2
H63 H -0.0813 -0.1433 -0.0838 0.034 Uiso 1 1 calc R U . D 2
C64 C 0.06561(12) -0.08809(8) -0.04800(8) 0.0210(3) Uani 1 1 d . . . D 2
C65 C 0.05219(13) -0.04995(8) -0.10571(8) 0.0239(3) Uani 1 1 d . . . D 2
H65 H 0.1218 -0.0240 -0.1013 0.029 Uiso 1 1 calc R U . D 2
C66 C 0.00937(18) -0.09377(11) -0.17283(10) 0.0405(5) Uani 1 1 d . . . D 2
H66A H 0.0535 -0.1245 -0.1731 0.061 Uiso 1 1 calc R U . D 2
H66B H 0.0085 -0.0677 -0.2084 0.061 Uiso 1 1 calc R U . D 2
H66C H -0.0613 -0.1171 -0.1798 0.061 Uiso 1 1 calc R U . D 2
C67 C -0.01975(15) -0.00354(9) -0.10523(10) 0.0313(4) Uani 1 1 d . . . D 2
H67A H -0.0896 -0.0281 -0.1120 0.047 Uiso 1 1 calc R U . D 2
H67B H -0.0224 0.0225 -0.1410 0.047 Uiso 1 1 calc R U . D 2
H67C H 0.0067 0.0246 -0.0624 0.047 Uiso 1 1 calc R U . D 2
C68 C 0.27054(13) -0.10354(8) 0.11665(9) 0.0239(3) Uani 1 1 d . . . D 2
H68 H 0.3280 -0.0845 0.1010 0.029 Uiso 1 1 calc R U . D 2
C69 C 0.29602(17) -0.16474(10) 0.14403(11) 0.0388(5) Uani 1 1 d . . . D 2
H69A H 0.2444 -0.1828 0.1634 0.058 Uiso 1 1 calc R U . D 2
H69B H 0.3650 -0.1545 0.1783 0.058 Uiso 1 1 calc R U . D 2
H69C H 0.2950 -0.1961 0.1079 0.058 Uiso 1 1 calc R U . D 2
C70 C 0.26867(17) -0.05399(10) 0.17137(10) 0.0376(5) Uani 1 1 d . . . D 2
H70A H 0.2605 -0.0135 0.1541 0.056 Uiso 1 1 calc R U . D 2
H70B H 0.3338 -0.0467 0.2090 0.056 Uiso 1 1 calc R U . D 2
H70C H 0.2105 -0.0700 0.1861 0.056 Uiso 1 1 calc R U . D 2
C71 C 0.23820(12) 0.02993(7) 0.01560(7) 0.0159(3) Uani 1 1 d . . . D 2
H71 H 0.1769 0.0384 0.0215 0.019 Uiso 1 1 calc R U . D 2
C72 C 0.30226(12) 0.14532(7) 0.02541(9) 0.0202(3) Uani 1 1 d . . . D 2
C73 C 0.35121(14) 0.18000(8) 0.08909(9) 0.0266(4) Uani 1 1 d . . . D 2
C74 C 0.34803(16) 0.24516(9) 0.09704(11) 0.0348(4) Uani 1 1 d . . . D 2
H74 H 0.3802 0.2702 0.1397 0.042 Uiso 1 1 calc R U . D 2
C75 C 0.29881(16) 0.27337(9) 0.04369(12) 0.0385(5) Uani 1 1 d . . . D 2
H75 H 0.2971 0.3176 0.0501 0.046 Uiso 1 1 calc R U . D 2
C76 C 0.25189(15) 0.23806(9) -0.01905(11) 0.0337(4) Uani 1 1 d . . . D 2
H76 H 0.2189 0.2584 -0.0553 0.040 Uiso 1 1 calc R U . D 2
C77 C 0.25235(13) 0.17298(8) -0.02990(9) 0.0255(4) Uani 1 1 d . . . D 2
C78 C 0.20352(15) 0.13338(10) -0.09822(10) 0.0321(4) Uani 1 1 d . . . D 2
H78 H 0.1710 0.0896 -0.0924 0.039 Uiso 1 1 calc R U . D 2
C79 C 0.1185(2) 0.15951(14) -0.14598(12) 0.0544(7) Uani 1 1 d . . . D 2
H79A H 0.0687 0.1677 -0.1247 0.082 Uiso 1 1 calc R U . D 2
H79B H 0.0829 0.1280 -0.1862 0.082 Uiso 1 1 calc R U . D 2
H79C H 0.1493 0.1997 -0.1578 0.082 Uiso 1 1 calc R U . D 2
C80 C 0.28589(19) 0.12513(11) -0.12894(11) 0.0415(5) Uani 1 1 d . . . D 2
H80A H 0.3219 0.1674 -0.1333 0.062 Uiso 1 1 calc R U . D 2
H80B H 0.2527 0.0991 -0.1729 0.062 Uiso 1 1 calc R U . D 2
H80C H 0.3359 0.1036 -0.1003 0.062 Uiso 1 1 calc R U . D 2
C81 C 0.40816(15) 0.14958(9) 0.14760(9) 0.0310(4) Uani 1 1 d . . . D 2
H81 H 0.3979 0.1029 0.1316 0.037 Uiso 1 1 calc R U . D 2
C82 C 0.3644(2) 0.15485(14) 0.20387(12) 0.0534(6) Uani 1 1 d . . . D 2
H82A H 0.3751 0.2002 0.2214 0.080 Uiso 1 1 calc R U . D 2
H82B H 0.3999 0.1323 0.2393 0.080 Uiso 1 1 calc R U . D 2
H82C H 0.2901 0.1354 0.1870 0.080 Uiso 1 1 calc R U . D 2
C83 C 0.52441(18) 0.17819(14) 0.17287(12) 0.0527(6) Uani 1 1 d . . . D 2
H83A H 0.5525 0.1703 0.1374 0.079 Uiso 1 1 calc R U . D 2
H83B H 0.5587 0.1581 0.2109 0.079 Uiso 1 1 calc R U . D 2
H83C H 0.5367 0.2246 0.1866 0.079 Uiso 1 1 calc R U . D 2
C84 C 0.42603(13) -0.15952(8) -0.00740(8) 0.0217(3) Uani 1 1 d . . . D 2
C85 C 0.44768(15) -0.22600(8) -0.01075(11) 0.0318(4) Uani 1 1 d . . . D 2
H85A H 0.5214 -0.2229 -0.0039 0.048 Uiso 1 1 calc R U . D 2
H85B H 0.4059 -0.2507 -0.0544 0.048 Uiso 1 1 calc R U . D 2
H85C H 0.4299 -0.2476 0.0239 0.048 Uiso 1 1 calc R U . D 2
C86 C 0.56547(13) 0.01111(8) 0.11366(8) 0.0206(3) Uani 1 1 d . . . D 2
C87 C 0.59837(17) 0.00940(13) 0.18694(10) 0.0426(5) Uani 1 1 d . . . D 2
H87A H 0.5475 0.0234 0.2043 0.064 Uiso 1 1 calc R U . D 2
H87B H 0.6664 0.0382 0.2090 0.064 Uiso 1 1 calc R U . D 2
H87C H 0.6027 -0.0345 0.1955 0.064 Uiso 1 1 calc R U . D 2
C88 C 0.34138(12) 1.07547(7) 0.48912(8) 0.0177(3) Uani 1 1 d . . . E 2
C89 C 0.43394(12) 1.08723(8) 0.54391(8) 0.0204(3) Uani 1 1 d . . . E 2
C90 C 0.51664(13) 1.13407(8) 0.54273(9) 0.0270(4) Uani 1 1 d . . . E 2
H90 H 0.5805 1.1424 0.5788 0.032 Uiso 1 1 calc R U . E 2
C91 C 0.50765(14) 1.16861(9) 0.49033(10) 0.0322(4) Uani 1 1 d . . . E 2
H91 H 0.5650 1.2003 0.4906 0.039 Uiso 1 1 calc R U . E 2
C92 C 0.41550(15) 1.15713(9) 0.43761(10) 0.0289(4) Uani 1 1 d . . . E 2
H92 H 0.4099 1.1814 0.4019 0.035 Uiso 1 1 calc R U . E 2
C93 C 0.33036(13) 1.11053(8) 0.43581(9) 0.0214(3) Uani 1 1 d . . . E 2
C94 C 0.23016(14) 1.09710(8) 0.37666(9) 0.0251(4) Uani 1 1 d . . . E 2
H94 H 0.1732 1.0766 0.3920 0.030 Uiso 1 1 calc R U . E 2
C95 C 0.23416(17) 1.04949(10) 0.32129(10) 0.0366(4) Uani 1 1 d . . . E 2
H95A H 0.2906 1.0677 0.3059 0.055 Uiso 1 1 calc R U . E 2
H95B H 0.1682 1.0409 0.2842 0.055 Uiso 1 1 calc R U . E 2
H95C H 0.2462 1.0093 0.3382 0.055 Uiso 1 1 calc R U . E 2
C96 C 0.2031(2) 1.15843(10) 0.35068(12) 0.0483(6) Uani 1 1 d . . . E 2
H96A H 0.2046 1.1892 0.3875 0.072 Uiso 1 1 calc R U . E 2
H96B H 0.1336 1.1481 0.3170 0.072 Uiso 1 1 calc R U . E 2
H96C H 0.2537 1.1773 0.3309 0.072 Uiso 1 1 calc R U . E 2
C97 C 0.44635(13) 1.05327(8) 0.60464(8) 0.0237(3) Uani 1 1 d . . . E 2
H97 H 0.3815 1.0200 0.5960 0.028 Uiso 1 1 calc R U . E 2
C98 C 0.53698(19) 1.01965(13) 0.61824(12) 0.0479(6) Uani 1 1 d . . . E 2
H98A H 0.5262 0.9885 0.5793 0.072 Uiso 1 1 calc R U . E 2
H98B H 0.5415 0.9973 0.6568 0.072 Uiso 1 1 calc R U . E 2
H98C H 0.6015 1.0515 0.6273 0.072 Uiso 1 1 calc R U . E 2
C99 C 0.4615(2) 1.10025(11) 0.66594(11) 0.0522(6) Uani 1 1 d . . . E 2
H99A H 0.5266 1.1321 0.6765 0.078 Uiso 1 1 calc R U . E 2
H99B H 0.4643 1.0767 0.7036 0.078 Uiso 1 1 calc R U . E 2
H99C H 0.4036 1.1221 0.6571 0.078 Uiso 1 1 calc R U . E 2
C100 C 0.26354(11) 0.96844(7) 0.48381(7) 0.0159(3) Uani 1 1 d . . . E 2
H100 H 0.3251 0.9600 0.4783 0.019 Uiso 1 1 calc R U . E 2
C101 C 0.20568(12) 0.85353(7) 0.47988(8) 0.0193(3) Uani 1 1 d . . . E 2
C102 C 0.23958(13) 0.82584(8) 0.53767(9) 0.0224(3) Uani 1 1 d . . . E 2
C103 C 0.24650(14) 0.76150(8) 0.52997(10) 0.0275(4) Uani 1 1 d . . . E 2
H103 H 0.2682 0.7409 0.5681 0.033 Uiso 1 1 calc R U . E 2
C104 C 0.22216(14) 0.72758(8) 0.46762(10) 0.0310(4) Uani 1 1 d . . . E 2
H104 H 0.2284 0.6841 0.4634 0.037 Uiso 1 1 calc R U . E 2
C105 C 0.18872(15) 0.75597(9) 0.41100(10) 0.0302(4) Uani 1 1 d . . . E 2
H105 H 0.1726 0.7319 0.3685 0.036 Uiso 1 1 calc R U . E 2
C106 C 0.17856(13) 0.81986(8) 0.41602(9) 0.0242(3) Uani 1 1 d . . . E 2
C107 C 0.13309(15) 0.85106(9) 0.35541(9) 0.0316(4) Uani 1 1 d . . . E 2
H107 H 0.1656 0.8980 0.3664 0.038 Uiso 1 1 calc R U . E 2
C108 C 0.01623(17) 0.84371(11) 0.34062(11) 0.0416(5) Uani 1 1 d . . . E 2
H10A H -0.0177 0.7980 0.3294 0.062 Uiso 1 1 calc R U . E 2
H10B H -0.0125 0.8661 0.3031 0.062 Uiso 1 1 calc R U . E 2
H10C H 0.0042 0.8623 0.3799 0.062 Uiso 1 1 calc R U . E 2
C109 C 0.1543(2) 0.82465(13) 0.29404(11) 0.0490(6) Uani 1 1 d . . . E 2
H10D H 0.2291 0.8289 0.3046 0.073 Uiso 1 1 calc R U . E 2
H10E H 0.1279 0.8489 0.2578 0.073 Uiso 1 1 calc R U . E 2
H10F H 0.1195 0.7792 0.2804 0.073 Uiso 1 1 calc R U . E 2
C110 C 0.27043(14) 0.86369(9) 0.60663(9) 0.0277(4) Uani 1 1 d . . . E 2
H110 H 0.2589 0.9081 0.6013 0.033 Uiso 1 1 calc R U . E 2
C111 C 0.20458(19) 0.83428(13) 0.64595(12) 0.0492(6) Uani 1 1 d . . . E 2
H11M H 0.1314 0.8329 0.6218 0.074 Uiso 1 1 calc R U . E 2
H11N H 0.2258 0.8605 0.6896 0.074 Uiso 1 1 calc R U . E 2
H11O H 0.2143 0.7906 0.6517 0.074 Uiso 1 1 calc R U . E 2
C112 C 0.38476(17) 0.86917(13) 0.64491(11) 0.0482(6) Uani 1 1 d . . . E 2
H11D H 0.3971 0.8265 0.6538 0.072 Uiso 1 1 calc R U . E 2
H11E H 0.4048 0.8977 0.6871 0.072 Uiso 1 1 calc R U . E 2
H11F H 0.4260 0.8868 0.6186 0.072 Uiso 1 1 calc R U . E 2
C113 C 0.06863(13) 1.15899(8) 0.50301(9) 0.0242(3) Uani 1 1 d . . . E 2
C114 C 0.05666(14) 1.22730(8) 0.51263(11) 0.0306(4) Uani 1 1 d . . . E 2
H11J H -0.0170 1.2278 0.5016 0.046 Uiso 1 1 calc R U . E 2
H11K H 0.0849 1.2519 0.4835 0.046 Uiso 1 1 calc R U . E 2
H11L H 0.0943 1.2466 0.5590 0.046 Uiso 1 1 calc R U . E 2
C115 C 0.07021(13) 1.00824(8) 0.61131(9) 0.0238(3) Uani 1 1 d . . . E 2
C116 C 0.1079(2) 1.00067(18) 0.68324(13) 0.0735(10) Uani 1 1 d . . . E 2
H11G H 0.0713 1.0231 0.7067 0.110 Uiso 1 1 calc R U . E 2
H11H H 0.1825 1.0190 0.7026 0.110 Uiso 1 1 calc R U . E 2
H11I H 0.0946 0.9549 0.6876 0.110 Uiso 1 1 calc R U . E 2
N1 N 0.03274(10) 0.52626(6) 0.24279(7) 0.0186(3) Uani 1 1 d . . . C 2
N2 N 0.02009(10) 0.41678(6) 0.21614(7) 0.0195(3) Uani 1 1 d . . . C 2
H2 H 0.0838 0.4236 0.2154 0.023 Uiso 1 1 calc R U . C 2
N3 N 0.52986(10) 0.47476(6) 0.25689(7) 0.0192(3) Uani 1 1 d . . . C 2
N4 N 0.53551(11) 0.58421(6) 0.27529(7) 0.0218(3) Uani 1 1 d . . . C 2
H4A H 0.4695 0.5765 0.2712 0.026 Uiso 1 1 calc R U . C 2
N5 N 0.24634(10) -0.02950(6) 0.00872(6) 0.0161(3) Uani 1 1 d . . . D 2
N6 N 0.30991(10) 0.07956(6) 0.01497(7) 0.0180(3) Uani 1 1 d . . . D 2
H6 H 0.3655 0.0717 0.0077 0.022 Uiso 1 1 calc R U . D 2
N7 N 0.25367(10) 1.02745(6) 0.48796(7) 0.0169(3) Uani 1 1 d . . . E 2
N8 N 0.19352(10) 0.91891(6) 0.48678(7) 0.0187(3) Uani 1 1 d . . . E 2
H8 H 0.1372 0.9263 0.4932 0.022 Uiso 1 1 calc R U . E 2
Zn1 Zn 0.37499(2) 0.44891(2) 0.24167(2) 0.01989(5) Uani 1 1 d . . . C 2
Zn2 Zn 0.18824(2) 0.55098(2) 0.25763(2) 0.02014(5) Uani 1 1 d . . . C 2
Zn3 Zn 0.37496(2) -0.05444(2) -0.00342(2) 0.01750(4) Uani 1 1 d . . . D 2
Zn4 Zn 0.12570(2) 1.05299(2) 0.49973(2) 0.01924(5) Uani 1 1 d . . . E 2
O1 O 0.21591(9) 0.64761(6) 0.28606(7) 0.0305(3) Uani 1 1 d . . . C 2
O2 O 0.34847(10) 0.61242(6) 0.27713(8) 0.0350(3) Uani 1 1 d . . . C 2
O3 O 0.23501(9) 0.50314(6) 0.33220(6) 0.0261(3) Uani 1 1 d . . . C 2
O4 O 0.38730(9) 0.48346(6) 0.33222(6) 0.0261(3) Uani 1 1 d . . . C 2
O5 O 0.21064(10) 0.38967(6) 0.22291(8) 0.0377(3) Uani 1 1 d . . . C 2
O6 O 0.34185(9) 0.35250(6) 0.21440(7) 0.0285(3) Uani 1 1 d . . . C 2
O7 O 0.32741(9) 0.49639(6) 0.16709(6) 0.0268(3) Uani 1 1 d . . . C 2
O8 O 0.17632(9) 0.51888(6) 0.16591(6) 0.0287(3) Uani 1 1 d . . . C 2
O9 O 0.33667(9) -0.15281(6) -0.01026(7) 0.0259(3) Uani 1 1 d . . . D 2
O10 O 0.49520(10) -0.11105(6) -0.00203(7) 0.0299(3) Uani 1 1 d . . . D 2
O11 O 0.36365(9) -0.02478(6) -0.08944(6) 0.0231(2) Uani 1 1 d . . . D 2
O12 O 0.46990(9) -0.00108(6) 0.08198(6) 0.0231(2) Uani 1 1 d . . . D 2
O13 O 0.15695(10) 1.14893(6) 0.50705(7) 0.0296(3) Uani 1 1 d . . . E 2
O14 O -0.00456(12) 1.11298(7) 0.49356(9) 0.0495(4) Uani 1 1 d . . . E 2
O15 O 0.13867(9) 1.02338(6) 0.58588(6) 0.0253(3) Uani 1 1 d . . . E 2
O16 O 0.02522(9) 0.99996(6) 0.41728(7) 0.0318(3) Uani 1 1 d . . . E 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
C1 C2 1.403(2) . ?
C1 C6 1.404(2) . ?
C1 N1 1.4379(19) . ?
C2 C3 1.394(2) . ?
C2 C10 1.515(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.524(2) . ?
C7 C9 1.522(3) . ?
C7 C8 1.530(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12B 1.492(6) . ?
C10 C11 1.509(3) . ?
C10 C12A 1.596(8) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 N1 1.298(2) . ?
C13 N2 1.330(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(2) . ?
C14 C19 1.402(2) . ?
C14 N2 1.438(2) . ?
C15 C16 1.397(2) . ?
C15 C23 1.518(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.519(3) . ?
C20 C21 1.528(3) . ?
C20 C22 1.531(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.524(3) . ?
C23 C25 1.527(3) . ?
C23 H23 1.0000 . ?
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 O2 1.250(2) . ?
C26 O1 1.265(2) . ?
C26 C27 1.502(2) . ?
C26 Zn2 2.4930(17) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O3 1.250(2) . ?
C28 O4 1.255(2) . ?
C28 C29 1.495(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O8 1.252(2) . ?
C30 O7 1.255(2) . ?
C30 C31 1.500(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O5 1.245(2) . ?
C32 O6 1.269(2) . ?
C32 C33 1.506(2) . ?
C32 Zn1 2.5040(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.404(2) . ?
C34 C39 1.405(2) . ?
C34 N3 1.4419(19) . ?
C35 C36 1.397(2) . ?
C35 C43 1.520(3) . ?
C36 C37 1.387(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.520(3) . ?
C40 C41 1.520(3) . ?
C40 C42 1.526(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.533(3) . ?
C43 C45 1.536(3) . ?
C43 H43 1.0000 . ?
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 N3 1.296(2) . ?
C46 N4 1.332(2) . ?
C46 H46 0.9500 . ?
C47 C52 1.397(3) . ?
C47 C48 1.401(2) . ?
C47 N4 1.437(2) . ?
C48 C49 1.396(3) . ?
C48 C56 1.521(3) . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.374(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.520(3) . ?
C53 C54 1.526(3) . ?
C53 C55 1.528(3) . ?
C53 H53 1.0000 . ?
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 C57 1.527(3) . ?
C56 C58 1.537(3) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.403(2) . ?
C59 C64 1.405(2) . ?
C59 N5 1.4408(19) . ?
C60 C61 1.397(2) . ?
C60 C68 1.518(2) . ?
C61 C62 1.379(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.399(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.518(2) . ?
C65 C66 1.532(3) . ?
C65 C67 1.535(2) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.530(3) . ?
C68 C69 1.530(2) . ?
C68 H68 1.0000 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N5 1.297(2) . ?
C71 N6 1.3265(19) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(2) . ?
C72 C77 1.405(2) . ?
C72 N6 1.435(2) . ?
C73 C74 1.401(3) . ?
C73 C81 1.519(3) . ?
C74 C75 1.379(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.395(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.514(3) . ?
C78 C79 1.522(3) . ?
C78 C80 1.527(3) . ?
C78 H78 1.0000 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.525(3) . ?
C81 C82 1.526(3) . ?
C81 H81 1.0000 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O10 1.254(2) . ?
C84 O9 1.263(2) . ?
C84 C85 1.507(2) . ?
C84 Zn3 2.4802(16) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 O12 1.255(2) . ?
C86 O11 1.260(2) 2_655 ?
C86 C87 1.498(2) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C93 1.401(2) . ?
C88 C89 1.406(2) . ?
C88 N7 1.4423(19) . ?
C89 C90 1.395(2) . ?
C89 C97 1.520(2) . ?
C90 C91 1.380(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.380(3) . ?
C91 H91 0.9500 . ?
C92 C93 1.395(2) . ?
C92 H92 0.9500 . ?
C93 C94 1.520(2) . ?
C94 C95 1.526(3) . ?
C94 C96 1.528(2) . ?
C94 H94 1.0000 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.525(3) . ?
C97 C99 1.525(3) . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 N7 1.293(2) . ?
C100 N8 1.3273(19) . ?
C100 H100 0.9500 . ?
C101 C102 1.399(2) . ?
C101 C106 1.399(2) . ?
C101 N8 1.440(2) . ?
C102 C103 1.397(2) . ?
C102 C110 1.521(2) . ?
C103 C104 1.380(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.386(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.398(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.518(3) . ?
C107 C109 1.530(3) . ?
C107 C108 1.534(3) . ?
C107 H107 1.0000 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C109 H10D 0.9800 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C110 C112 1.520(3) . ?
C110 C111 1.527(3) . ?
C110 H110 1.0000 . ?
C111 H11M 0.9800 . ?
C111 H11N 0.9800 . ?
C111 H11O 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 O14 1.236(2) . ?
C113 O13 1.266(2) . ?
C113 C114 1.506(2) . ?
C113 Zn4 2.5373(17) . ?
C114 H11J 0.9800 . ?
C114 H11K 0.9800 . ?
C114 H11L 0.9800 . ?
C115 O16 1.247(2) 2_576 ?
C115 O15 1.253(2) . ?
C115 C116 1.497(3) . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
N1 Zn2 2.0515(13) . ?
N2 H2 0.8800 . ?
N3 Zn1 2.0429(13) . ?
N4 H4A 0.8800 . ?
N5 Zn3 2.0487(13) . ?
N6 H6 0.8800 . ?
N7 Zn4 2.0422(13) . ?
N8 H8 0.8800 . ?
Zn1 O7 1.9642(12) . ?
Zn1 O4 1.9687(12) . ?
Zn1 O6 2.0255(12) . ?
Zn1 O5 2.3050(13) . ?
Zn2 O3 1.9670(12) . ?
Zn2 O8 1.9800(13) . ?
Zn2 O1 2.0389(12) . ?
Zn2 O2 2.2717(13) . ?
Zn3 O11 1.9698(12) . ?
Zn3 O12 1.9974(12) . ?
Zn3 O9 2.0574(12) . ?
Zn3 O10 2.2327(12) . ?
Zn4 O15 1.9685(12) . ?
Zn4 O16 1.9767(13) . ?
Zn4 O13 2.0026(12) . ?
Zn4 O14 2.3827(15) . ?
O11 C86 1.260(2) 2_655 ?
O16 C115 1.247(2) 2_576 ?

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 C6 121.70(15) . . ?
C2 C1 N1 118.54(15) . . ?
C6 C1 N1 119.72(14) . . ?
C3 C2 C1 117.81(16) . . ?
C3 C2 C10 120.82(16) . . ?
C1 C2 C10 121.34(15) . . ?
C4 C3 C2 121.44(17) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.76(17) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.47(17) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.77(16) . . ?
C5 C6 C7 119.41(16) . . ?
C1 C6 C7 122.72(15) . . ?
C9 C7 C6 113.24(16) . . ?
C9 C7 C8 111.14(18) . . ?
C6 C7 C8 110.83(15) . . ?
C9 C7 H7 107.1 . . ?
C6 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12B C10 C11 117.9(4) . . ?
C12B C10 C2 113.7(3) . . ?
C11 C10 C2 114.30(16) . . ?
C11 C10 C12A 101.6(5) . . ?
C2 C10 C12A 107.0(3) . . ?
C11 C10 H10 111.2 . . ?
C2 C10 H10 111.2 . . ?
C12A C10 H10 111.2 . . ?
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 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1 C13 N2 124.63(15) . . ?
N1 C13 H13 117.7 . . ?
N2 C13 H13 117.7 . . ?
C15 C14 C19 122.60(15) . . ?
C15 C14 N2 118.48(15) . . ?
C19 C14 N2 118.84(15) . . ?
C16 C15 C14 117.43(17) . . ?
C16 C15 C23 120.24(17) . . ?
C14 C15 C23 122.33(15) . . ?
C17 C16 C15 121.03(17) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.78(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.43(17) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 117.69(17) . . ?
C18 C19 C20 121.60(16) . . ?
C14 C19 C20 120.65(15) . . ?
C19 C20 C21 113.51(17) . . ?
C19 C20 C22 109.94(17) . . ?
C21 C20 C22 110.29(18) . . ?
C19 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
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 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C24 111.54(17) . . ?
C15 C23 C25 111.71(17) . . ?
C24 C23 C25 110.54(18) . . ?
C15 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
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 . . ?
O2 C26 O1 119.71(15) . . ?
O2 C26 C27 121.14(16) . . ?
O1 C26 C27 119.13(16) . . ?
O2 C26 Zn2 65.17(9) . . ?
O1 C26 Zn2 54.55(8) . . ?
C27 C26 Zn2 173.31(13) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 O4 126.82(17) . . ?
O3 C28 C29 117.36(18) . . ?
O4 C28 C29 115.82(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 O7 126.43(16) . . ?
O8 C30 C31 117.85(17) . . ?
O7 C30 C31 115.71(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O5 C32 O6 119.82(16) . . ?
O5 C32 C33 121.11(16) . . ?
O6 C32 C33 119.08(15) . . ?
O5 C32 Zn1 66.29(9) . . ?
O6 C32 Zn1 53.53(8) . . ?
C33 C32 Zn1 172.60(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 121.42(15) . . ?
C35 C34 N3 118.78(15) . . ?
C39 C34 N3 119.76(15) . . ?
C36 C35 C34 118.06(17) . . ?
C36 C35 C43 119.15(17) . . ?
C34 C35 C43 122.78(15) . . ?
C37 C36 C35 121.21(18) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 119.77(17) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 121.52(18) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 117.92(17) . . ?
C38 C39 C40 119.12(16) . . ?
C34 C39 C40 122.92(15) . . ?
C41 C40 C39 111.95(16) . . ?
C41 C40 C42 109.2(2) . . ?
C39 C40 C42 111.07(17) . . ?
C41 C40 H40 108.2 . . ?
C39 C40 H40 108.2 . . ?
C42 C40 H40 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C44 111.45(16) . . ?
C35 C43 C45 111.57(16) . . ?
C44 C43 C45 110.25(16) . . ?
C35 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C45 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 N4 124.56(15) . . ?
N3 C46 H46 117.7 . . ?
N4 C46 H46 117.7 . . ?
C52 C47 C48 122.25(16) . . ?
C52 C47 N4 119.38(15) . . ?
C48 C47 N4 118.25(16) . . ?
C49 C48 C47 117.75(17) . . ?
C49 C48 C56 121.70(17) . . ?
C47 C48 C56 120.54(16) . . ?
C50 C49 C48 120.60(18) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 H49 119.7 . . ?
C51 C50 C49 120.61(17) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 121.04(18) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C47 117.68(17) . . ?
C51 C52 C53 120.63(17) . . ?
C47 C52 C53 121.62(16) . . ?
C52 C53 C54 109.38(19) . . ?
C52 C53 C55 113.74(18) . . ?
C54 C53 C55 110.55(18) . . ?
C52 C53 H53 107.6 . . ?
C54 C53 H53 107.6 . . ?
C55 C53 H53 107.6 . . ?
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 . . ?
C48 C56 C57 109.71(16) . . ?
C48 C56 C58 112.63(18) . . ?
C57 C56 C58 110.18(18) . . ?
C48 C56 H56 108.1 . . ?
C57 C56 H56 108.1 . . ?
C58 C56 H56 108.1 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 121.97(14) . . ?
C60 C59 N5 118.06(14) . . ?
C64 C59 N5 119.91(14) . . ?
C61 C60 C59 117.81(16) . . ?
C61 C60 C68 120.58(16) . . ?
C59 C60 C68 121.55(14) . . ?
C62 C61 C60 121.18(17) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 120.23(16) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C62 C63 C64 121.15(17) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C59 117.63(16) . . ?
C63 C64 C65 119.39(15) . . ?
C59 C64 C65 122.98(14) . . ?
C64 C65 C66 111.92(15) . . ?
C64 C65 C67 111.70(14) . . ?
C66 C65 C67 108.80(15) . . ?
C64 C65 H65 108.1 . . ?
C66 C65 H65 108.1 . . ?
C67 C65 H65 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 C70 110.76(15) . . ?
C60 C68 C69 113.40(15) . . ?
C70 C68 C69 110.91(16) . . ?
C60 C68 H68 107.1 . . ?
C70 C68 H68 107.1 . . ?
C69 C68 H68 107.1 . . ?
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 . . ?
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 . . ?
N5 C71 N6 124.24(14) . . ?
N5 C71 H71 117.9 . . ?
N6 C71 H71 117.9 . . ?
C73 C72 C77 123.09(16) . . ?
C73 C72 N6 118.38(15) . . ?
C77 C72 N6 118.36(15) . . ?
C72 C73 C74 117.20(18) . . ?
C72 C73 C81 122.09(16) . . ?
C74 C73 C81 120.69(17) . . ?
C75 C74 C73 120.87(19) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.74(17) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C75 C76 C77 120.90(19) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C72 117.18(18) . . ?
C76 C77 C78 122.12(17) . . ?
C72 C77 C78 120.69(15) . . ?
C77 C78 C79 114.12(18) . . ?
C77 C78 C80 110.84(17) . . ?
C79 C78 C80 109.98(18) . . ?
C77 C78 H78 107.2 . . ?
C79 C78 H78 107.2 . . ?
C80 C78 H78 107.2 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C73 C81 C83 111.47(17) . . ?
C73 C81 C82 111.89(17) . . ?
C83 C81 C82 110.60(18) . . ?
C73 C81 H81 107.6 . . ?
C83 C81 H81 107.6 . . ?
C82 C81 H81 107.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O10 C84 O9 119.77(15) . . ?
O10 C84 C85 120.95(15) . . ?
O9 C84 C85 119.29(15) . . ?
O10 C84 Zn3 63.88(9) . . ?
O9 C84 Zn3 55.89(8) . . ?
C85 C84 Zn3 175.16(12) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O12 C86 O11 125.90(15) . 2_655 ?
O12 C86 C87 117.11(16) . . ?
O11 C86 C87 117.00(15) 2_655 . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C93 C88 C89 121.83(15) . . ?
C93 C88 N7 118.41(14) . . ?
C89 C88 N7 119.74(14) . . ?
C90 C89 C88 117.64(16) . . ?
C90 C89 C97 119.06(15) . . ?
C88 C89 C97 123.26(14) . . ?
C91 C90 C89 121.37(17) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C92 C91 C90 120.06(16) . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C93 121.14(17) . . ?
C91 C92 H92 119.4 . . ?
C93 C92 H92 119.4 . . ?
C92 C93 C88 117.95(16) . . ?
C92 C93 C94 120.68(16) . . ?
C88 C93 C94 121.34(15) . . ?
C93 C94 C95 111.07(15) . . ?
C93 C94 C96 112.40(16) . . ?
C95 C94 C96 110.88(17) . . ?
C93 C94 H94 107.4 . . ?
C95 C94 H94 107.4 . . ?
C96 C94 H94 107.4 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C89 C97 C98 111.61(15) . . ?
C89 C97 C99 111.06(15) . . ?
C98 C97 C99 109.45(18) . . ?
C89 C97 H97 108.2 . . ?
C98 C97 H97 108.2 . . ?
C99 C97 H97 108.2 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N7 C100 N8 124.43(14) . . ?
N7 C100 H100 117.8 . . ?
N8 C100 H100 117.8 . . ?
C102 C101 C106 123.15(15) . . ?
C102 C101 N8 118.01(15) . . ?
C106 C101 N8 118.76(15) . . ?
C103 C102 C101 117.30(16) . . ?
C103 C102 C110 120.43(16) . . ?
C101 C102 C110 122.25(15) . . ?
C104 C103 C102 120.70(17) . . ?
C104 C103 H103 119.7 . . ?
C102 C103 H103 119.7 . . ?
C103 C104 C105 121.04(17) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C104 C105 C106 120.42(17) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C105 C106 C101 117.36(16) . . ?
C105 C106 C107 122.22(16) . . ?
C101 C106 C107 120.29(15) . . ?
C106 C107 C109 113.37(17) . . ?
C106 C107 C108 109.41(16) . . ?
C109 C107 C108 110.55(17) . . ?
C106 C107 H107 107.8 . . ?
C109 C107 H107 107.8 . . ?
C108 C107 H107 107.8 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C112 C110 C102 110.77(16) . . ?
C112 C110 C111 110.25(18) . . ?
C102 C110 C111 112.03(16) . . ?
C112 C110 H110 107.9 . . ?
C102 C110 H110 107.9 . . ?
C111 C110 H110 107.9 . . ?
C110 C111 H11M 109.5 . . ?
C110 C111 H11N 109.5 . . ?
H11M C111 H11N 109.5 . . ?
C110 C111 H11O 109.5 . . ?
H11M C111 H11O 109.5 . . ?
H11N C111 H11O 109.5 . . ?
C110 C112 H11D 109.5 . . ?
C110 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O14 C113 O13 119.68(16) . . ?
O14 C113 C114 121.58(16) . . ?
O13 C113 C114 118.70(15) . . ?
O14 C113 Zn4 68.60(10) . . ?
O13 C113 Zn4 51.14(8) . . ?
C114 C113 Zn4 168.83(13) . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
O16 C115 O15 126.23(17) 2_576 . ?
O16 C115 C116 117.60(19) 2_576 . ?
O15 C115 C116 116.16(18) . . ?
C115 C116 H11G 109.5 . . ?
C115 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C115 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C13 N1 C1 116.36(13) . . ?
C13 N1 Zn2 122.54(11) . . ?
C1 N1 Zn2 120.78(10) . . ?
C13 N2 C14 122.58(13) . . ?
C13 N2 H2 118.7 . . ?
C14 N2 H2 118.7 . . ?
C46 N3 C34 116.26(13) . . ?
C46 N3 Zn1 121.94(11) . . ?
C34 N3 Zn1 121.53(10) . . ?
C46 N4 C47 123.40(14) . . ?
C46 N4 H4A 118.3 . . ?
C47 N4 H4A 118.3 . . ?
C71 N5 C59 117.23(13) . . ?
C71 N5 Zn3 121.85(10) . . ?
C59 N5 Zn3 120.84(10) . . ?
C71 N6 C72 123.89(13) . . ?
C71 N6 H6 118.1 . . ?
C72 N6 H6 118.1 . . ?
C100 N7 C88 116.59(13) . . ?
C100 N7 Zn4 122.23(11) . . ?
C88 N7 Zn4 121.01(10) . . ?
C100 N8 C101 122.90(13) . . ?
C100 N8 H8 118.5 . . ?
C101 N8 H8 118.5 . . ?
O7 Zn1 O4 120.90(5) . . ?
O7 Zn1 O6 113.51(6) . . ?
O4 Zn1 O6 119.21(5) . . ?
O7 Zn1 N3 97.12(5) . . ?
O4 Zn1 N3 95.17(5) . . ?
O6 Zn1 N3 103.31(5) . . ?
O7 Zn1 O5 93.14(5) . . ?
O4 Zn1 O5 91.21(5) . . ?
O6 Zn1 O5 59.90(5) . . ?
N3 Zn1 O5 162.91(5) . . ?
O7 Zn1 C32 105.03(6) . . ?
O4 Zn1 C32 106.97(6) . . ?
O6 Zn1 C32 30.26(5) . . ?
N3 Zn1 C32 133.50(5) . . ?
O5 Zn1 C32 29.65(5) . . ?
O3 Zn2 O8 122.45(5) . . ?
O3 Zn2 O1 113.43(6) . . ?
O8 Zn2 O1 118.81(6) . . ?
O3 Zn2 N1 97.05(5) . . ?
O8 Zn2 N1 95.97(5) . . ?
O1 Zn2 N1 100.22(5) . . ?
O3 Zn2 O2 94.25(5) . . ?
O8 Zn2 O2 91.50(5) . . ?
O1 Zn2 O2 60.32(5) . . ?
N1 Zn2 O2 160.27(5) . . ?
O3 Zn2 C26 106.09(6) . . ?
O8 Zn2 C26 106.69(6) . . ?
O1 Zn2 C26 30.36(5) . . ?
N1 Zn2 C26 130.49(5) . . ?
O2 Zn2 C26 29.96(5) . . ?
O11 Zn3 O12 121.26(5) . . ?
O11 Zn3 N5 99.01(5) . . ?
O12 Zn3 N5 92.84(5) . . ?
O11 Zn3 O9 113.30(5) . . ?
O12 Zn3 O9 120.31(5) . . ?
N5 Zn3 O9 101.18(5) . . ?
O11 Zn3 O10 96.42(5) . . ?
O12 Zn3 O10 89.87(5) . . ?
N5 Zn3 O10 160.07(5) . . ?
O9 Zn3 O10 60.83(4) . . ?
O11 Zn3 C84 107.01(5) . . ?
O12 Zn3 C84 106.90(5) . . ?
N5 Zn3 C84 131.26(5) . . ?
O9 Zn3 C84 30.56(5) . . ?
O10 Zn3 C84 30.27(5) . . ?
O15 Zn4 O16 119.63(6) . . ?
O15 Zn4 O13 112.51(5) . . ?
O16 Zn4 O13 120.22(6) . . ?
O15 Zn4 N7 98.02(5) . . ?
O16 Zn4 N7 95.77(5) . . ?
O13 Zn4 N7 104.19(5) . . ?
O15 Zn4 O14 99.07(6) . . ?
O16 Zn4 O14 85.69(6) . . ?
O13 Zn4 O14 58.35(5) . . ?
N7 Zn4 O14 159.39(5) . . ?
O15 Zn4 C113 107.14(5) . . ?
O16 Zn4 C113 104.67(6) . . ?
O13 Zn4 C113 29.49(5) . . ?
N7 Zn4 C113 133.08(5) . . ?
O14 Zn4 C113 28.88(5) . . ?
C26 O1 Zn2 95.08(10) . . ?
C26 O2 Zn2 84.87(10) . . ?
C28 O3 Zn2 130.03(12) . . ?
C28 O4 Zn1 132.99(12) . . ?
C32 O5 Zn1 84.06(10) . . ?
C32 O6 Zn1 96.21(10) . . ?
C30 O7 Zn1 131.16(11) . . ?
C30 O8 Zn2 133.84(12) . . ?
C84 O9 Zn3 93.55(10) . . ?
C84 O10 Zn3 85.85(10) . . ?
C86 O11 Zn3 127.75(11) 2_655 . ?
C86 O12 Zn3 136.03(11) . . ?
C113 O13 Zn4 99.37(11) . . ?
C113 O14 Zn4 82.52(11) . . ?
C115 O15 Zn4 129.21(11) . . ?
C115 O16 Zn4 134.41(12) 2_576 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.4(2) . . . . ?
N1 C1 C2 C3 180.00(15) . . . . ?
C6 C1 C2 C10 179.69(15) . . . . ?
N1 C1 C2 C10 2.1(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C10 C2 C3 C4 178.48(18) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C7 175.80(17) . . . . ?
C2 C1 C6 C5 2.4(2) . . . . ?
N1 C1 C6 C5 -179.97(15) . . . . ?
C2 C1 C6 C7 -173.89(15) . . . . ?
N1 C1 C6 C7 3.7(2) . . . . ?
C5 C6 C7 C9 44.0(2) . . . . ?
C1 C6 C7 C9 -139.72(18) . . . . ?
C5 C6 C7 C8 -81.7(2) . . . . ?
C1 C6 C7 C8 94.6(2) . . . . ?
C3 C2 C10 C12B -96.6(7) . . . . ?
C1 C2 C10 C12B 81.3(7) . . . . ?
C3 C2 C10 C11 42.7(3) . . . . ?
C1 C2 C10 C11 -139.44(19) . . . . ?
C3 C2 C10 C12A -69.0(7) . . . . ?
C1 C2 C10 C12A 108.9(7) . . . . ?
C19 C14 C15 C16 -1.2(2) . . . . ?
N2 C14 C15 C16 -178.10(15) . . . . ?
C19 C14 C15 C23 179.05(16) . . . . ?
N2 C14 C15 C23 2.2(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C23 C15 C16 C17 179.10(16) . . . . ?
C15 C16 C17 C18 1.4(3) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C14 -1.4(3) . . . . ?
C17 C18 C19 C20 175.84(17) . . . . ?
C15 C14 C19 C18 2.2(2) . . . . ?
N2 C14 C19 C18 179.08(15) . . . . ?
C15 C14 C19 C20 -175.03(16) . . . . ?
N2 C14 C19 C20 1.8(2) . . . . ?
C18 C19 C20 C21 25.9(3) . . . . ?
C14 C19 C20 C21 -156.98(18) . . . . ?
C18 C19 C20 C22 -98.2(2) . . . . ?
C14 C19 C20 C22 79.0(2) . . . . ?
C16 C15 C23 C24 66.7(2) . . . . ?
C14 C15 C23 C24 -113.6(2) . . . . ?
C16 C15 C23 C25 -57.5(2) . . . . ?
C14 C15 C23 C25 122.17(19) . . . . ?
C39 C34 C35 C36 3.1(3) . . . . ?
N3 C34 C35 C36 -178.78(15) . . . . ?
C39 C34 C35 C43 -177.44(16) . . . . ?
N3 C34 C35 C43 0.7(2) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C43 C35 C36 C37 179.91(18) . . . . ?
C35 C36 C37 C38 -1.4(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C37 C38 C39 C34 1.4(3) . . . . ?
C37 C38 C39 C40 -176.64(17) . . . . ?
C35 C34 C39 C38 -3.5(2) . . . . ?
N3 C34 C39 C38 178.43(15) . . . . ?
C35 C34 C39 C40 174.45(16) . . . . ?
N3 C34 C39 C40 -3.6(2) . . . . ?
C38 C39 C40 C41 -63.4(2) . . . . ?
C34 C39 C40 C41 118.7(2) . . . . ?
C38 C39 C40 C42 59.0(2) . . . . ?
C34 C39 C40 C42 -118.9(2) . . . . ?
C36 C35 C43 C44 65.6(2) . . . . ?
C34 C35 C43 C44 -113.82(19) . . . . ?
C36 C35 C43 C45 -58.1(2) . . . . ?
C34 C35 C43 C45 122.46(19) . . . . ?
C52 C47 C48 C49 -2.6(3) . . . . ?
N4 C47 C48 C49 -178.71(15) . . . . ?
C52 C47 C48 C56 177.91(16) . . . . ?
N4 C47 C48 C56 1.8(2) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C56 C48 C49 C50 179.85(17) . . . . ?
C48 C49 C50 C51 1.4(3) . . . . ?
C49 C50 C51 C52 -1.1(3) . . . . ?
C50 C51 C52 C47 -1.1(3) . . . . ?
C50 C51 C52 C53 175.85(19) . . . . ?
C48 C47 C52 C51 3.0(3) . . . . ?
N4 C47 C52 C51 179.01(16) . . . . ?
C48 C47 C52 C53 -173.94(17) . . . . ?
N4 C47 C52 C53 2.1(3) . . . . ?
C51 C52 C53 C54 -85.6(2) . . . . ?
C47 C52 C53 C54 91.2(2) . . . . ?
C51 C52 C53 C55 38.5(3) . . . . ?
C47 C52 C53 C55 -144.66(19) . . . . ?
C49 C48 C56 C57 -93.3(2) . . . . ?
C47 C48 C56 C57 86.2(2) . . . . ?
C49 C48 C56 C58 29.8(3) . . . . ?
C47 C48 C56 C58 -150.72(19) . . . . ?
C64 C59 C60 C61 -1.3(2) . . . . ?
N5 C59 C60 C61 -178.55(15) . . . . ?
C64 C59 C60 C68 -178.71(15) . . . . ?
N5 C59 C60 C68 4.0(2) . . . . ?
C59 C60 C61 C62 0.0(3) . . . . ?
C68 C60 C61 C62 177.50(17) . . . . ?
C60 C61 C62 C63 0.3(3) . . . . ?
C61 C62 C63 C64 0.6(3) . . . . ?
C62 C63 C64 C59 -1.7(3) . . . . ?
C62 C63 C64 C65 177.48(16) . . . . ?
C60 C59 C64 C63 2.1(2) . . . . ?
N5 C59 C64 C63 179.34(14) . . . . ?
C60 C59 C64 C65 -177.10(15) . . . . ?
N5 C59 C64 C65 0.1(2) . . . . ?
C63 C64 C65 C66 -50.6(2) . . . . ?
C59 C64 C65 C66 128.54(17) . . . . ?
C63 C64 C65 C67 71.6(2) . . . . ?
C59 C64 C65 C67 -109.19(18) . . . . ?
C61 C60 C68 C70 -89.7(2) . . . . ?
C59 C60 C68 C70 87.7(2) . . . . ?
C61 C60 C68 C69 35.8(2) . . . . ?
C59 C60 C68 C69 -146.85(17) . . . . ?
C77 C72 C73 C74 0.9(2) . . . . ?
N6 C72 C73 C74 176.11(15) . . . . ?
C77 C72 C73 C81 -177.64(16) . . . . ?
N6 C72 C73 C81 -2.5(2) . . . . ?
C72 C73 C74 C75 -0.3(3) . . . . ?
C81 C73 C74 C75 178.24(17) . . . . ?
C73 C74 C75 C76 -0.4(3) . . . . ?
C74 C75 C76 C77 0.5(3) . . . . ?
C75 C76 C77 C72 0.0(3) . . . . ?
C75 C76 C77 C78 -178.76(17) . . . . ?
C73 C72 C77 C76 -0.7(2) . . . . ?
N6 C72 C77 C76 -175.94(15) . . . . ?
C73 C72 C77 C78 178.02(16) . . . . ?
N6 C72 C77 C78 2.8(2) . . . . ?
C76 C77 C78 C79 -24.5(3) . . . . ?
C72 C77 C78 C79 156.81(19) . . . . ?
C76 C77 C78 C80 100.3(2) . . . . ?
C72 C77 C78 C80 -78.4(2) . . . . ?
C72 C73 C81 C83 113.5(2) . . . . ?
C74 C73 C81 C83 -65.0(2) . . . . ?
C72 C73 C81 C82 -122.0(2) . . . . ?
C74 C73 C81 C82 59.4(2) . . . . ?
C93 C88 C89 C90 -1.9(2) . . . . ?
N7 C88 C89 C90 179.94(14) . . . . ?
C93 C88 C89 C97 175.81(15) . . . . ?
N7 C88 C89 C97 -2.3(2) . . . . ?
C88 C89 C90 C91 1.2(3) . . . . ?
C97 C89 C90 C91 -176.65(16) . . . . ?
C89 C90 C91 C92 0.0(3) . . . . ?
C90 C91 C92 C93 -0.5(3) . . . . ?
C91 C92 C93 C88 -0.3(3) . . . . ?
C91 C92 C93 C94 -178.40(17) . . . . ?
C89 C88 C93 C92 1.5(2) . . . . ?
N7 C88 C93 C92 179.63(14) . . . . ?
C89 C88 C93 C94 179.61(15) . . . . ?
N7 C88 C93 C94 -2.2(2) . . . . ?
C92 C93 C94 C95 84.8(2) . . . . ?
C88 C93 C94 C95 -93.24(19) . . . . ?
C92 C93 C94 C96 -40.0(2) . . . . ?
C88 C93 C94 C96 141.88(18) . . . . ?
C90 C89 C97 C98 -58.2(2) . . . . ?
C88 C89 C97 C98 124.10(19) . . . . ?
C90 C89 C97 C99 64.3(2) . . . . ?
C88 C89 C97 C99 -113.5(2) . . . . ?
C106 C101 C102 C103 0.3(2) . . . . ?
N8 C101 C102 C103 177.19(14) . . . . ?
C106 C101 C102 C110 178.93(16) . . . . ?
N8 C101 C102 C110 -4.2(2) . . . . ?
C101 C102 C103 C104 1.0(3) . . . . ?
C110 C102 C103 C104 -177.67(16) . . . . ?
C102 C103 C104 C105 -1.0(3) . . . . ?
C103 C104 C105 C106 -0.3(3) . . . . ?
C104 C105 C106 C101 1.5(3) . . . . ?
C104 C105 C106 C107 -174.35(17) . . . . ?
C102 C101 C106 C105 -1.5(2) . . . . ?
N8 C101 C106 C105 -178.38(15) . . . . ?
C102 C101 C106 C107 174.39(16) . . . . ?
N8 C101 C106 C107 -2.5(2) . . . . ?
C105 C106 C107 C109 -31.4(3) . . . . ?
C101 C106 C107 C109 152.93(18) . . . . ?
C105 C106 C107 C108 92.5(2) . . . . ?
C101 C106 C107 C108 -83.2(2) . . . . ?
C103 C102 C110 C112 62.9(2) . . . . ?
C101 C102 C110 C112 -115.7(2) . . . . ?
C103 C102 C110 C111 -60.7(2) . . . . ?
C101 C102 C110 C111 120.75(19) . . . . ?
N2 C13 N1 C1 -176.48(15) . . . . ?
N2 C13 N1 Zn2 -2.8(2) . . . . ?
C2 C1 N1 C13 -115.48(17) . . . . ?
C6 C1 N1 C13 66.9(2) . . . . ?
C2 C1 N1 Zn2 70.75(17) . . . . ?
C6 C1 N1 Zn2 -106.91(15) . . . . ?
N1 C13 N2 C14 173.39(16) . . . . ?
C15 C14 N2 C13 -93.16(19) . . . . ?
C19 C14 N2 C13 89.9(2) . . . . ?
N4 C46 N3 C34 177.42(16) . . . . ?
N4 C46 N3 Zn1 3.3(2) . . . . ?
C35 C34 N3 C46 113.75(17) . . . . ?
C39 C34 N3 C46 -68.1(2) . . . . ?
C35 C34 N3 Zn1 -72.14(18) . . . . ?
C39 C34 N3 Zn1 106.00(15) . . . . ?
N3 C46 N4 C47 179.62(16) . . . . ?
C52 C47 N4 C46 86.4(2) . . . . ?
C48 C47 N4 C46 -97.4(2) . . . . ?
N6 C71 N5 C59 -176.03(14) . . . . ?
N6 C71 N5 Zn3 0.6(2) . . . . ?
C60 C59 N5 C71 -115.51(16) . . . . ?
C64 C59 N5 C71 67.14(19) . . . . ?
C60 C59 N5 Zn3 67.84(17) . . . . ?
C64 C59 N5 Zn3 -109.52(14) . . . . ?
N5 C71 N6 C72 -177.26(15) . . . . ?
C73 C72 N6 C71 96.26(19) . . . . ?
C77 C72 N6 C71 -88.32(19) . . . . ?
N8 C100 N7 C88 175.13(14) . . . . ?
N8 C100 N7 Zn4 -0.1(2) . . . . ?
C93 C88 N7 C100 114.72(16) . . . . ?
C89 C88 N7 C100 -67.10(19) . . . . ?
C93 C88 N7 Zn4 -69.96(17) . . . . ?
C89 C88 N7 Zn4 108.22(14) . . . . ?
N7 C100 N8 C101 177.99(15) . . . . ?
C102 C101 N8 C100 100.25(18) . . . . ?
C106 C101 N8 C100 -82.7(2) . . . . ?
O2 C26 O1 Zn2 -1.2(2) . . . . ?
C27 C26 O1 Zn2 177.38(17) . . . . ?
O1 C26 O2 Zn2 1.11(18) . . . . ?
C27 C26 O2 Zn2 -177.47(19) . . . . ?
O4 C28 O3 Zn2 -29.4(3) . . . . ?
C29 C28 O3 Zn2 150.4(2) . . . . ?
O3 C28 O4 Zn1 -32.9(3) . . . . ?
C29 C28 O4 Zn1 147.2(2) . . . . ?
O6 C32 O5 Zn1 0.14(18) . . . . ?
C33 C32 O5 Zn1 179.76(18) . . . . ?
O5 C32 O6 Zn1 -0.2(2) . . . . ?
C33 C32 O6 Zn1 -179.79(16) . . . . ?
O8 C30 O7 Zn1 33.4(3) . . . . ?
C31 C30 O7 Zn1 -145.63(16) . . . . ?
O7 C30 O8 Zn2 25.7(3) . . . . ?
C31 C30 O8 Zn2 -155.30(16) . . . . ?
O10 C84 O9 Zn3 0.19(18) . . . . ?
C85 C84 O9 Zn3 -179.60(15) . . . . ?
O9 C84 O10 Zn3 -0.18(16) . . . . ?
C85 C84 O10 Zn3 179.61(16) . . . . ?
O11 C86 O12 Zn3 44.9(3) 2_655 . . . ?
C87 C86 O12 Zn3 -135.23(16) . . . . ?
O14 C113 O13 Zn4 -3.2(2) . . . . ?
C114 C113 O13 Zn4 174.40(14) . . . . ?
O13 C113 O14 Zn4 2.68(17) . . . . ?
C114 C113 O14 Zn4 -174.85(17) . . . . ?
O16 C115 O15 Zn4 11.0(3) 2_576 . . . ?
C116 C115 O15 Zn4 -167.77(18) . . . . ?

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
N2 H2 O5 0.88 2.00 2.7833(18) 148.3 .
N4 H4A O2 0.88 2.01 2.7941(19) 147.4 .
N6 H6 O10 0.88 2.02 2.7911(18) 145.4 2_655
N6 H6 O12 0.88 2.61 3.1209(18) 118.1 .
N8 H8 O14 0.88 2.01 2.7781(19) 145.5 2_576

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and hexane'
####################################################################### 
# 
# 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 1413168'
_audit_update_record             
;
2015-07-16 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_date             2015-07-16T10:06:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C58 H84 Cu2 N4 O8'
_chemical_formula_sum            'C58 H84 Cu2 N4 O8'
_chemical_formula_weight         364.12

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4331(10)
_cell_length_b                   12.4453(9)
_cell_length_c                   16.2537(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.965(3)
_cell_angle_gamma                90
_cell_volume                     3016.0(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_special_details           
;
        School of Chemsitry and Physics
        University of KwaZulu-Natal
        Private Bag X 54001
        Durban
        4000
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.784
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.783

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_number            57141
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.366
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             5593
_reflns_number_gt                5067
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
        School of Chemsitry and Physics
        University of KwaZulu-Natal
        Private Bag X 54001
        Durban
        4000
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²+1.8581P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5593
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30171(10) 0.63800(14) 0.12327(11) 0.0285(3) Uani 1 d . .
C2 C 0.31386(11) 0.58984(15) 0.20338(11) 0.0335(4) Uani 1 d . .
C3 C 0.31096(14) 0.65552(18) 0.27208(12) 0.0443(5) Uani 1 d . .
H3 H 0.3173 0.6242 0.3266 0.053 Uiso 1 calc . .
C4 C 0.29914(15) 0.76482(19) 0.26255(14) 0.0499(5) Uani 1 d . .
H4 H 0.296 0.8081 0.3099 0.06 Uiso 1 calc . .
C5 C 0.29191(14) 0.81114(16) 0.18445(13) 0.0441(5) Uani 1 d . .
H5 H 0.2858 0.8869 0.1789 0.053 Uiso 1 calc . .
C6 C 0.29328(12) 0.74992(15) 0.11326(12) 0.0340(4) Uani 1 d . .
C7 C 0.28500(14) 0.80327(15) 0.02763(13) 0.0396(4) Uani 1 d . .
H7 H 0.3018 0.7489 -0.0109 0.047 Uiso 1 calc . .
C8 C 0.18848(18) 0.8375(3) -0.01255(17) 0.0693(7) Uani 1 d . .
H8A H 0.1847 0.8717 -0.0677 0.104 Uiso 1 calc . .
H8B H 0.1693 0.8886 0.0251 0.104 Uiso 1 calc . .
H8C H 0.1494 0.7742 -0.0209 0.104 Uiso 1 calc . .
C9 C 0.34901(19) 0.8981(2) 0.03480(17) 0.0623(6) Uani 1 d . .
H9A H 0.342 0.9304 -0.0215 0.094 Uiso 1 calc . .
H9B H 0.4109 0.8731 0.0568 0.094 Uiso 1 calc . .
H9C H 0.3353 0.9517 0.0737 0.094 Uiso 1 calc . .
C10 C 0.33092(13) 0.46979(15) 0.21642(12) 0.0382(4) Uani 1 d . .
H10 H 0.3431 0.4408 0.1631 0.046 Uiso 1 calc . .
C11 C 0.24910(16) 0.4118(2) 0.22925(18) 0.0598(6) Uani 1 d . .
H11A H 0.2622 0.3348 0.2372 0.09 Uiso 1 calc . .
H11B H 0.1986 0.4224 0.1791 0.09 Uiso 1 calc . .
H11C H 0.2336 0.4406 0.2797 0.09 Uiso 1 calc . .
C12 C 0.41393(17) 0.4470(2) 0.28946(17) 0.0607(6) Uani 1 d . .
H12A H 0.4656 0.4853 0.2793 0.091 Uiso 1 calc . .
H12B H 0.4261 0.3696 0.2926 0.091 Uiso 1 calc . .
H12C H 0.4031 0.4714 0.3433 0.091 Uiso 1 calc . .
C13 C 0.22326(11) 0.52664(13) 0.01798(11) 0.0283(4) Uani 1 d . .
H13 H 0.1756 0.5421 0.0432 0.034 Uiso 1 calc . .
C14 C 0.11837(11) 0.41224(15) -0.07945(11) 0.0324(4) Uani 1 d . .
C15 C 0.10066(13) 0.31346(16) -0.04672(12) 0.0375(4) Uani 1 d . .
C16 C 0.01346(14) 0.27440(18) -0.07224(14) 0.0469(5) Uani 1 d . .
H16 H -0.0009 0.2082 -0.0498 0.056 Uiso 1 calc . .
C17 C -0.05224(13) 0.33009(18) -0.12937(15) 0.0493(5) Uani 1 d . .
H17 H -0.1118 0.3029 -0.145 0.059 Uiso 1 calc . .
C18 C -0.03278(13) 0.42420(19) -0.16399(15) 0.0504(5) Uani 1 d . .
H18 H -0.0785 0.4604 -0.205 0.061 Uiso 1 calc . .
C19 C 0.05390(13) 0.46832(15) -0.13988(14) 0.0417(5) Uani 1 d . .
C20 C 0.07589(16) 0.5695(2) -0.18216(18) 0.0596(6) Uani 1 d . .
H20 H 0.1354 0.5959 -0.1477 0.071 Uiso 1 calc . .
C21 C 0.0089(3) 0.6588(2) -0.1856(2) 0.0881(10) Uani 1 d . .
H21A H 0.027 0.7219 -0.2132 0.132 Uiso 1 calc . .
H21B H 0.0067 0.6776 -0.1276 0.132 Uiso 1 calc . .
H21C H -0.0506 0.6349 -0.2182 0.132 Uiso 1 calc . .
C22 C 0.0857(3) 0.5430(3) -0.2704(3) 0.1010(13) Uani 1 d . .
H22A H 0.1002 0.6086 -0.2974 0.151 Uiso 1 calc . .
H22B H 0.0293 0.5129 -0.3049 0.151 Uiso 1 calc . .
H22C H 0.134 0.4904 -0.2658 0.151 Uiso 1 calc . .
C23 C 0.17637(16) 0.24611(18) 0.00779(14) 0.0520(5) Uani 1 d . .
H23 H 0.2213 0.2965 0.0433 0.062 Uiso 1 calc . .
C24 C 0.2223(2) 0.1858(2) -0.0515(2) 0.0772(8) Uani 1 d . .
H24A H 0.2717 0.1424 -0.0174 0.116 Uiso 1 calc . .
H24B H 0.2459 0.2375 -0.0856 0.116 Uiso 1 calc . .
H24C H 0.1787 0.1387 -0.0893 0.116 Uiso 1 calc . .
C25 C 0.1477(2) 0.1686(3) 0.0674(2) 0.0831(9) Uani 1 d . .
H25A H 0.2 0.1288 0.1002 0.125 Uiso 1 calc . .
H25B H 0.1035 0.1181 0.0343 0.125 Uiso 1 calc . .
H25C H 0.1208 0.2087 0.1065 0.125 Uiso 1 calc . .
C26 C 0.48020(12) 0.31414(15) 0.05369(12) 0.0363(4) Uani 1 d . .
C27 C 0.46825(16) 0.20291(19) 0.08609(19) 0.0635(7) Uani 1 d . .
H27A H 0.5196 0.158 0.0833 0.095 Uiso 1 calc . .
H27B H 0.413 0.171 0.0508 0.095 Uiso 1 calc . .
H27C H 0.4644 0.2075 0.1452 0.095 Uiso 1 calc . .
C28 C 0.58691(12) 0.56087(15) 0.14721(11) 0.0322(4) Uani 1 d . .
C29 C 0.63770(15) 0.60183(19) 0.23301(13) 0.0483(5) Uani 1 d . .
H29A H 0.702 0.5895 0.2407 0.072 Uiso 1 calc . .
H29B H 0.6176 0.5638 0.2776 0.072 Uiso 1 calc . .
H29C H 0.6266 0.679 0.2368 0.072 Uiso 1 calc . .
N1 N 0.29913(9) 0.57197(11) 0.05020(9) 0.0262(3) Uani 1 d . .
N2 N 0.20617(10) 0.45943(12) -0.04824(10) 0.0343(3) Uani 1 d . .
H2 H 0.2489 0.4437 -0.0731 0.041 Uiso 1 calc . .
O1 O 0.50391(9) 0.57042(13) 0.12761(8) 0.0442(3) Uani 1 d . .
O2 O 0.45050(9) 0.66932(11) -0.02933(10) 0.0450(3) Uani 1 d . .
O3 O 0.42015(9) 0.38167(11) 0.05349(10) 0.0456(3) Uani 1 d . .
O4 O 0.36794(9) 0.48053(12) -0.10120(8) 0.0410(3) Uani 1 d . .
Cu1 Cu 0.42328(2) 0.53168(2) 0.01660(2) 0.02846(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.401(2) . ?
C1 C6 1.404(3) . ?
C1 N1 1.436(2) . ?
C2 C3 1.394(3) . ?
C2 C10 1.522(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.95 . ?
C4 C5 1.372(3) . ?
C4 H4 0.95 . ?
C5 C6 1.390(3) . ?
C5 H5 0.95 . ?
C6 C7 1.517(3) . ?
C7 C9 1.524(3) . ?
C7 C8 1.525(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.515(3) . ?
C10 C12 1.532(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N1 1.283(2) . ?
C13 N2 1.335(2) . ?
C13 H13 0.95 . ?
C14 C19 1.392(3) . ?
C14 C15 1.394(3) . ?
C14 N2 1.443(2) . ?
C15 C16 1.390(3) . ?
C15 C23 1.523(3) . ?
C16 C17 1.373(3) . ?
C16 H16 0.95 . ?
C17 C18 1.366(3) . ?
C17 H17 0.95 . ?
C18 C19 1.405(3) . ?
C18 H18 0.95 . ?
C19 C20 1.514(3) . ?
C20 C21 1.510(4) . ?
C20 C22 1.516(5) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C25 1.513(4) . ?
C23 C24 1.532(4) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O2 1.250(2) 3_665 ?
C26 O3 1.250(2) . ?
C26 C27 1.509(3) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 O1 1.243(2) . ?
C28 O4 1.257(2) 3_665 ?
C28 C29 1.501(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
N1 Cu1 2.1821(13) . ?
N2 H2 0.88 . ?
O1 Cu1 1.9690(13) . ?
O2 C26 1.250(2) 3_665 ?
O2 Cu1 1.9569(14) . ?
O3 Cu1 1.9654(14) . ?
O4 C28 1.257(2) 3_665 ?
O4 Cu1 1.9891(13) . ?
Cu1 Cu1 2.6796(4) 3_665 ?

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 C6 121.19(16) . . ?
C2 C1 N1 119.48(15) . . ?
C6 C1 N1 119.32(16) . . ?
C3 C2 C1 117.99(18) . . ?
C3 C2 C10 120.28(17) . . ?
C1 C2 C10 121.73(16) . . ?
C4 C3 C2 121.35(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.75(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.65(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.90(18) . . ?
C5 C6 C7 120.53(17) . . ?
C1 C6 C7 121.57(16) . . ?
C6 C7 C9 111.67(17) . . ?
C6 C7 C8 110.89(18) . . ?
C9 C7 C8 111.0(2) . . ?
C6 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 111.50(17) . . ?
C11 C10 C12 111.41(19) . . ?
C2 C10 C12 111.71(17) . . ?
C11 C10 H10 107.3 . . ?
C2 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
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 . . ?
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 . . ?
N1 C13 N2 125.04(16) . . ?
N1 C13 H13 117.5 . . ?
N2 C13 H13 117.5 . . ?
C19 C14 C15 122.45(17) . . ?
C19 C14 N2 118.63(17) . . ?
C15 C14 N2 118.91(16) . . ?
C16 C15 C14 117.69(18) . . ?
C16 C15 C23 121.31(19) . . ?
C14 C15 C23 120.72(17) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.59(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 117.17(19) . . ?
C14 C19 C20 122.28(18) . . ?
C18 C19 C20 120.48(19) . . ?
C21 C20 C19 113.4(2) . . ?
C21 C20 C22 111.1(3) . . ?
C19 C20 C22 109.7(2) . . ?
C21 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
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 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C15 114.6(2) . . ?
C25 C23 C24 110.5(2) . . ?
C15 C23 C24 108.33(19) . . ?
C25 C23 H23 107.7 . . ?
C15 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
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 . . ?
O2 C26 O3 125.65(17) 3_665 . ?
O2 C26 C27 116.96(18) 3_665 . ?
O3 C26 C27 117.39(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 O4 125.43(17) . 3_665 ?
O1 C28 C29 117.50(17) . . ?
O4 C28 C29 117.08(17) 3_665 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 N1 C1 114.62(14) . . ?
C13 N1 Cu1 124.37(11) . . ?
C1 N1 Cu1 119.98(10) . . ?
C13 N2 C14 120.70(15) . . ?
C13 N2 H2 119.6 . . ?
C14 N2 H2 119.6 . . ?
C28 O1 Cu1 125.23(12) . . ?
C26 O2 Cu1 123.40(12) 3_665 . ?
C26 O3 Cu1 124.23(12) . . ?
C28 O4 Cu1 122.53(12) 3_665 . ?
O2 Cu1 O3 166.53(6) . . ?
O2 Cu1 O1 89.32(7) . . ?
O3 Cu1 O1 90.71(7) . . ?
O2 Cu1 O4 89.66(6) . . ?
O3 Cu1 O4 87.21(6) . . ?
O1 Cu1 O4 166.70(5) . . ?
O2 Cu1 N1 100.55(5) . . ?
O3 Cu1 N1 92.84(5) . . ?
O1 Cu1 N1 95.88(5) . . ?
O4 Cu1 N1 97.35(5) . . ?
O2 Cu1 Cu1 83.85(4) . 3_665 ?
O3 Cu1 Cu1 82.79(4) . 3_665 ?
O1 Cu1 Cu1 82.79(4) . 3_665 ?
O4 Cu1 Cu1 83.92(4) . 3_665 ?
N1 Cu1 Cu1 175.40(4) . 3_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 4.5(3) . . . . ?
N1 C1 C2 C3 -176.43(16) . . . . ?
C6 C1 C2 C10 -174.78(16) . . . . ?
N1 C1 C2 C10 4.3(2) . . . . ?
C1 C2 C3 C4 -1.8(3) . . . . ?
C10 C2 C3 C4 177.43(19) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 2.1(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 179.90(19) . . . . ?
C2 C1 C6 C5 -3.8(3) . . . . ?
N1 C1 C6 C5 177.10(16) . . . . ?
C2 C1 C6 C7 176.75(16) . . . . ?
N1 C1 C6 C7 -2.3(2) . . . . ?
C5 C6 C7 C9 48.9(3) . . . . ?
C1 C6 C7 C9 -131.7(2) . . . . ?
C5 C6 C7 C8 -75.5(2) . . . . ?
C1 C6 C7 C8 103.9(2) . . . . ?
C3 C2 C10 C11 74.4(2) . . . . ?
C1 C2 C10 C11 -106.3(2) . . . . ?
C3 C2 C10 C12 -51.0(3) . . . . ?
C1 C2 C10 C12 128.3(2) . . . . ?
C19 C14 C15 C16 -4.1(3) . . . . ?
N2 C14 C15 C16 174.44(17) . . . . ?
C19 C14 C15 C23 169.80(19) . . . . ?
N2 C14 C15 C23 -11.6(3) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C23 C15 C16 C17 -172.3(2) . . . . ?
C15 C16 C17 C18 1.5(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C15 C14 C19 C18 3.4(3) . . . . ?
N2 C14 C19 C18 -175.18(18) . . . . ?
C15 C14 C19 C20 -173.4(2) . . . . ?
N2 C14 C19 C20 8.0(3) . . . . ?
C17 C18 C19 C14 -0.1(3) . . . . ?
C17 C18 C19 C20 176.7(2) . . . . ?
C14 C19 C20 C21 -134.2(3) . . . . ?
C18 C19 C20 C21 49.1(3) . . . . ?
C14 C19 C20 C22 100.9(3) . . . . ?
C18 C19 C20 C22 -75.8(3) . . . . ?
C16 C15 C23 C25 -30.5(3) . . . . ?
C14 C15 C23 C25 155.8(2) . . . . ?
C16 C15 C23 C24 93.3(3) . . . . ?
C14 C15 C23 C24 -80.4(3) . . . . ?
N2 C13 N1 C1 -177.85(16) . . . . ?
N2 C13 N1 Cu1 -9.5(2) . . . . ?
C2 C1 N1 C13 80.9(2) . . . . ?
C6 C1 N1 C13 -99.97(19) . . . . ?
C2 C1 N1 Cu1 -87.94(17) . . . . ?
C6 C1 N1 Cu1 91.16(16) . . . . ?
N1 C13 N2 C14 179.73(17) . . . . ?
C19 C14 N2 C13 87.5(2) . . . . ?
C15 C14 N2 C13 -91.2(2) . . . . ?
O4 C28 O1 Cu1 -4.3(3) 3_665 . . . ?
C29 C28 O1 Cu1 175.90(14) . . . . ?
O2 C26 O3 Cu1 -1.4(3) 3_665 . . . ?
C27 C26 O3 Cu1 178.55(16) . . . . ?

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
N2 H2 O4 0.88 2.06 2.855(2) 150 .
N2 H2 O4 0.88 2.06 2.855(2) 150 .



# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/HEXANE'
####################################################################### 
# 
# 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 1413216'
_audit_update_record             
;
2016-01-23 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 N4 O8 Zn2'
_chemical_formula_sum            'C46 H60 N4 O8 Zn2'
_chemical_formula_weight         927.72

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

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

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

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

_cell_length_a                   9.4219(7)
_cell_length_b                   12.1061(9)
_cell_length_c                   20.8673(18)
_cell_angle_alpha                85.831(5)
_cell_angle_beta                 85.579(5)
_cell_angle_gamma                77.657(4)
_cell_volume                     2314.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    36720
_diffrn_reflns_theta_min         0.980
_diffrn_reflns_theta_max         27.917
_cell_measurement_theta_min      0.98
_cell_measurement_theta_max      28.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.091
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_source                  'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36720
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10307
_reflns_number_gt                8192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_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)+(0.0378P)²+3.2331P] 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         10307
_refine_ls_number_parameters     567
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.96331(3) 0.98025(3) 0.91084(2) 0.03305(10) Uani 1 1 d . . . . .
O6 O 0.7869(3) 1.1787(3) 0.95607(13) 0.0920(12) Uani 1 1 d . . . . .
O5 O 0.7896(2) 1.0702(2) 0.87598(12) 0.0540(6) Uani 1 1 d . . . . .
O8 O 0.9202(2) 0.85395(18) 0.96903(9) 0.0406(5) Uani 1 1 d . . . . .
O7 O 1.1127(2) 1.0495(2) 0.94266(12) 0.0510(6) Uani 1 1 d . . . . .
N4 N 1.2682(3) 0.8006(2) 0.90744(11) 0.0398(6) Uani 1 1 d . . . . .
H4 H 1.2191 0.8276 0.9413 0.048 Uiso 1 1 calc R U . . .
N3 N 1.0874(2) 0.89252(19) 0.84068(10) 0.0306(5) Uani 1 1 d . . . . .
C33 C 1.2110(3) 0.8257(2) 0.85108(13) 0.0335(6) Uani 1 1 d . . . . .
H33 H 1.2644 0.7921 0.8156 0.040 Uiso 1 1 calc R U . . .
C38 C 1.5663(4) 0.5472(3) 0.91950(15) 0.0475(8) Uani 1 1 d . . . . .
H38 H 1.5800 0.4688 0.9200 0.057 Uiso 1 1 calc R U . . .
C45 C 0.8921(3) 0.8623(3) 1.02847(14) 0.0357(6) Uani 1 1 d . . . . .
C44 C 0.5801(4) 1.2147(3) 0.8944(2) 0.0576(9) Uani 1 1 d . . . . .
H44A H 0.5367 1.2621 0.9286 0.086 Uiso 1 1 calc R U . . .
H44B H 0.5200 1.1620 0.8882 0.086 Uiso 1 1 calc R U . . .
H44C H 0.5885 1.2608 0.8554 0.086 Uiso 1 1 calc R U . . .
C37 C 1.6852(4) 0.5948(3) 0.92299(14) 0.0463(8) Uani 1 1 d . . . . .
C29 C 1.0565(3) 0.9973(3) 0.73640(14) 0.0386(6) Uani 1 1 d . . . . .
C46 C 0.8567(5) 0.7615(3) 1.06614(18) 0.0652(10) Uani 1 1 d . . . . .
H46A H 0.8109 0.7200 1.0394 0.098 Uiso 1 1 calc R U . . .
H46B H 0.7919 0.7856 1.1026 0.098 Uiso 1 1 calc R U . . .
H46C H 0.9447 0.7138 1.0808 0.098 Uiso 1 1 calc R U . . .
C34 C 1.4093(3) 0.7300(3) 0.91395(13) 0.0355(6) Uani 1 1 d . . . . .
C32 C 0.8832(5) 0.9422(4) 0.58590(18) 0.0714(12) Uani 1 1 d . . . . .
H32A H 0.9440 0.8883 0.5586 0.107 Uiso 1 1 calc R U . . .
H32B H 0.8839 1.0175 0.5682 0.107 Uiso 1 1 calc R U . . .
H32C H 0.7855 0.9300 0.5887 0.107 Uiso 1 1 calc R U . . .
C24 C 1.0414(3) 0.9023(2) 0.77565(12) 0.0312(6) Uani 1 1 d . . . . .
C26 C 0.9270(3) 0.8340(3) 0.69243(14) 0.0414(7) Uani 1 1 d . . . . .
H26 H 0.8836 0.7792 0.6777 0.050 Uiso 1 1 calc R U . . .
C40 C 1.2978(4) 0.5584(4) 0.91181(19) 0.0612(10) Uani 1 1 d . . . . .
H40A H 1.2696 0.5650 0.8682 0.092 Uiso 1 1 calc R U . . .
H40B H 1.2181 0.5958 0.9392 0.092 Uiso 1 1 calc R U . . .
H40C H 1.3238 0.4798 0.9258 0.092 Uiso 1 1 calc R U . . .
C30 C 1.1272(5) 1.0866(3) 0.75946(18) 0.0577(9) Uani 1 1 d . . . . .
H30A H 1.0768 1.1146 0.7987 0.087 Uiso 1 1 calc R U . . .
H30B H 1.1228 1.1478 0.7272 0.087 Uiso 1 1 calc R U . . .
H30C H 1.2271 1.0541 0.7671 0.087 Uiso 1 1 calc R U . . .
C35 C 1.5271(3) 0.7802(3) 0.91916(14) 0.0392(7) Uani 1 1 d . . . . .
C42 C 1.8370(4) 0.5213(4) 0.9254(2) 0.0687(11) Uani 1 1 d . . . . .
H42A H 1.8303 0.4451 0.9394 0.103 Uiso 1 1 calc R U . . .
H42B H 1.8908 0.5505 0.9551 0.103 Uiso 1 1 calc R U . . .
H42C H 1.8858 0.5217 0.8833 0.103 Uiso 1 1 calc R U . . .
C43 C 0.7288(3) 1.1507(3) 0.91146(15) 0.0424(7) Uani 1 1 d . . . . .
C41 C 1.5071(4) 0.9064(3) 0.9203(2) 0.0600(10) Uani 1 1 d . . . . .
H41A H 1.4467 0.9322 0.9577 0.090 Uiso 1 1 calc R U . . .
H41B H 1.4614 0.9416 0.8822 0.090 Uiso 1 1 calc R U . . .
H41C H 1.6002 0.9260 0.9216 0.090 Uiso 1 1 calc R U . . .
C39 C 1.4259(3) 0.6123(3) 0.91521(14) 0.0407(7) Uani 1 1 d . . . . .
C27 C 0.9404(4) 0.9275(3) 0.65231(14) 0.0464(8) Uani 1 1 d . . . . .
C28 C 1.0063(4) 1.0075(3) 0.67497(15) 0.0470(8) Uani 1 1 d . . . . .
H28 H 1.0174 1.0702 0.6481 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9767(3) 0.8193(2) 0.75430(13) 0.0348(6) Uani 1 1 d . . . . .
C36 C 1.6638(3) 0.7105(3) 0.92389(15) 0.0455(7) Uani 1 1 d . . . . .
H36 H 1.7434 0.7431 0.9278 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9570(4) 0.7174(3) 0.79722(16) 0.0505(8) Uani 1 1 d . . . . .
H31A H 1.0498 0.6671 0.8020 0.076 Uiso 1 1 calc R U . . .
H31B H 0.8931 0.6787 0.7783 0.076 Uiso 1 1 calc R U . . .
H31C H 0.9157 0.7414 0.8387 0.076 Uiso 1 1 calc R U . . .
Zn1 Zn 0.46908(4) 0.37373(3) 0.45274(2) 0.03540(10) Uani 1 1 d . . . . .
O3 O 0.6382(2) 0.3872(2) 0.49936(10) 0.0493(6) Uani 1 1 d . . . . .
O1 O 0.3278(3) 0.2802(3) 0.48143(12) 0.0656(7) Uani 1 1 d D . . . .
O2 O 0.3759(2) 0.52154(18) 0.41147(10) 0.0427(5) Uani 1 1 d . . . . .
N2 N 0.7218(3) 0.4452(2) 0.35994(12) 0.0418(6) Uani 1 1 d . . . . .
H2 H 0.6715 0.4816 0.3909 0.050 Uiso 1 1 calc R U . . .
N1 N 0.5859(2) 0.3050(2) 0.37462(11) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.9944(4) 0.4012(3) 0.41739(16) 0.0558(9) Uani 1 1 d . . . . .
H17A H 0.9428 0.4448 0.4518 0.084 Uiso 1 1 calc R U . . .
H17B H 1.0964 0.3821 0.4246 0.084 Uiso 1 1 calc R U . . .
H17C H 0.9584 0.3330 0.4160 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6876(3) 0.3500(2) 0.34476(13) 0.0337(6) Uani 1 1 d . . . . .
H10 H 0.7404 0.3127 0.3103 0.040 Uiso 1 1 calc R U . . .
C7 C 0.4394(4) 0.3367(3) 0.25544(16) 0.0493(8) Uani 1 1 d . . . . .
H7A H 0.5240 0.3571 0.2333 0.074 Uiso 1 1 calc R U . . .
H7B H 0.3977 0.3920 0.2860 0.074 Uiso 1 1 calc R U . . .
H7C H 0.3692 0.3340 0.2249 0.074 Uiso 1 1 calc R U . . .
C22 C 0.6574(3) 0.3907(3) 0.55786(14) 0.0381(6) Uani 1 1 d . . . . .
C11 C 0.8381(3) 0.4905(2) 0.32739(13) 0.0360(6) Uani 1 1 d . . . . .
C4 C 0.4734(4) 0.0238(3) 0.29884(17) 0.0538(9) Uani 1 1 d . . . . .
C6 C 0.4820(3) 0.2224(3) 0.29002(13) 0.0368(6) Uani 1 1 d . . . . .
C1 C 0.5532(3) 0.2083(2) 0.34768(13) 0.0344(6) Uani 1 1 d . . . . .
C19 C 1.1842(5) 0.6306(4) 0.2316(2) 0.0708(11) Uani 1 1 d . . . . .
H19A H 1.1992 0.6084 0.1879 0.106 Uiso 1 1 calc R U . . .
H19B H 1.2719 0.6030 0.2535 0.106 Uiso 1 1 calc R U . . .
H19C H 1.1590 0.7118 0.2318 0.106 Uiso 1 1 calc R U . . .
C3 C 0.5421(4) 0.0127(3) 0.35605(18) 0.0531(8) Uani 1 1 d . . . . .
H3 H 0.5620 -0.0578 0.3781 0.064 Uiso 1 1 calc R U . . .
C9 C 0.4293(6) -0.0767(4) 0.2723(2) 0.0788(13) Uani 1 1 d . . . . .
H9A H 0.4514 -0.1414 0.3020 0.118 Uiso 1 1 calc R U . . .
H9B H 0.4818 -0.0933 0.2316 0.118 Uiso 1 1 calc R U . . .
H9C H 0.3266 -0.0589 0.2664 0.118 Uiso 1 1 calc R U . . .
C15 C 1.0821(3) 0.5151(3) 0.32237(15) 0.0436(7) Uani 1 1 d . . . . .
H15 H 1.1729 0.5009 0.3396 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6550(5) 0.0881(3) 0.44414(17) 0.0598(10) Uani 1 1 d . . . . .
H8A H 0.7480 0.1089 0.4375 0.090 Uiso 1 1 calc R U . . .
H8B H 0.6682 0.0102 0.4597 0.090 Uiso 1 1 calc R U . . .
H8C H 0.5952 0.1351 0.4752 0.090 Uiso 1 1 calc R U . . .
C12 C 0.8112(3) 0.5603(3) 0.27184(14) 0.0407(7) Uani 1 1 d . . . . .
C2 C 0.5822(3) 0.1038(3) 0.38145(15) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.4464(4) 0.1288(3) 0.26613(15) 0.0452(7) Uani 1 1 d . . . . .
H5 H 0.4032 0.1368 0.2270 0.054 Uiso 1 1 calc R U . . .
C14 C 1.0615(4) 0.5812(3) 0.26558(16) 0.0470(8) Uani 1 1 d . . . . .
C13 C 0.9254(4) 0.6035(3) 0.24107(15) 0.0471(8) Uani 1 1 d . . . . .
H13 H 0.9100 0.6484 0.2031 0.057 Uiso 1 1 calc R U . . .
C16 C 0.9716(3) 0.4694(3) 0.35444(14) 0.0381(6) Uani 1 1 d . . . . .
C23 C 0.7284(5) 0.2842(3) 0.5937(2) 0.0728(12) Uani 1 1 d . . . . .
H23A H 0.7663 0.3028 0.6320 0.109 Uiso 1 1 calc R U . . .
H23B H 0.8064 0.2432 0.5668 0.109 Uiso 1 1 calc R U . . .
H23C H 0.6580 0.2382 0.6052 0.109 Uiso 1 1 calc R U . . .
C21 C 0.1679(4) 0.2545(3) 0.57163(18) 0.0557(9) Uani 1 1 d . . . . .
H21A H 0.1859 0.2353 0.6161 0.083 Uiso 1 1 calc R U . . .
H21B H 0.1595 0.1878 0.5512 0.083 Uiso 1 1 calc R U . . .
H21C H 0.0790 0.3102 0.5685 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2916(4) 0.3013(3) 0.53893(18) 0.0502(8) Uani 1 1 d D . . . .
C18 C 0.6604(4) 0.5927(4) 0.2471(2) 0.0628(10) Uani 1 1 d . . . . .
H18A H 0.6323 0.5263 0.2343 0.094 Uiso 1 1 calc R U . . .
H18B H 0.6606 0.6461 0.2108 0.094 Uiso 1 1 calc R U . . .
H18C H 0.5926 0.6263 0.2806 0.094 Uiso 1 1 calc R U . . .
O4A O 0.330(4) 0.386(2) 0.5498(13) 0.062(6) Uani 0.29(5) 1 d D . P A 1
O4B O 0.3613(10) 0.3471(16) 0.5753(11) 0.078(4) Uani 0.71(5) 1 d 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
Zn2 O5 1.923(2) . ?
Zn2 O7 1.964(2) . ?
Zn2 O8 1.974(2) . ?
Zn2 N3 2.017(2) . ?
O6 C43 1.218(4) . ?
O5 C43 1.276(4) . ?
O8 C45 1.255(3) . ?
O7 C45 1.254(4) 2_777 ?
N4 C33 1.320(3) . ?
N4 C34 1.428(4) . ?
N4 H4 0.8600 . ?
N3 C33 1.291(4) . ?
N3 C24 1.445(3) . ?
C33 H33 0.9300 . ?
C38 C37 1.373(5) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9300 . ?
C45 O7 1.254(4) 2_777 ?
C45 C46 1.488(5) . ?
C44 C43 1.504(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C37 C36 1.373(5) . ?
C37 C42 1.517(5) . ?
C29 C28 1.388(4) . ?
C29 C24 1.389(4) . ?
C29 C30 1.508(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C34 C35 1.389(4) . ?
C34 C39 1.398(4) . ?
C32 C27 1.510(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C24 C25 1.396(4) . ?
C26 C27 1.381(5) . ?
C26 C25 1.393(4) . ?
C26 H26 0.9300 . ?
C40 C39 1.498(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C35 C36 1.387(4) . ?
C35 C41 1.501(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9300 . ?
C25 C31 1.507(4) . ?
C36 H36 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Zn1 O1 1.959(3) . ?
Zn1 O3 1.971(2) . ?
Zn1 O2 1.984(2) . ?
Zn1 N1 2.022(2) . ?
Zn1 O4A 2.323(16) . ?
Zn1 C20 2.595(3) . ?
O3 C22 1.253(3) . ?
O1 C20 1.251(4) . ?
O2 C22 1.250(4) 2_666 ?
N2 C10 1.327(4) . ?
N2 C11 1.432(4) . ?
N2 H2 0.8600 . ?
N1 C10 1.298(4) . ?
N1 C1 1.435(4) . ?
C17 C16 1.505(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 H10 0.9300 . ?
C7 C6 1.503(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C22 O2 1.250(4) 2_666 ?
C22 C23 1.495(5) . ?
C11 C16 1.385(4) . ?
C11 C12 1.390(4) . ?
C4 C5 1.381(5) . ?
C4 C3 1.386(5) . ?
C4 C9 1.520(5) . ?
C6 C5 1.384(4) . ?
C6 C1 1.404(4) . ?
C1 C2 1.387(4) . ?
C19 C14 1.518(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3 C2 1.390(5) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 C14 1.383(5) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9300 . ?
C8 C2 1.505(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C12 C13 1.390(5) . ?
C12 C18 1.511(5) . ?
C5 H5 0.9300 . ?
C14 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 C20 1.500(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 O4A 1.198(12) . ?
C20 O4B 1.268(10) . ?
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
O5 Zn2 O7 121.87(11) . . ?
O5 Zn2 O8 111.57(11) . . ?
O7 Zn2 O8 112.29(10) . . ?
O5 Zn2 N3 109.60(10) . . ?
O7 Zn2 N3 98.22(9) . . ?
O8 Zn2 N3 100.05(9) . . ?
C43 O5 Zn2 112.3(2) . . ?
C45 O8 Zn2 122.84(19) . . ?
C45 O7 Zn2 133.5(2) 2_777 . ?
C33 N4 C34 122.1(2) . . ?
C33 N4 H4 119.0 . . ?
C34 N4 H4 119.0 . . ?
C33 N3 C24 116.7(2) . . ?
C33 N3 Zn2 122.35(18) . . ?
C24 N3 Zn2 120.97(17) . . ?
N3 C33 N4 125.9(2) . . ?
N3 C33 H33 117.0 . . ?
N4 C33 H33 117.0 . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
O7 C45 O8 124.5(3) 2_777 . ?
O7 C45 C46 118.5(3) 2_777 . ?
O8 C45 C46 117.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C37 C38 118.6(3) . . ?
C36 C37 C42 120.7(3) . . ?
C38 C37 C42 120.8(3) . . ?
C28 C29 C24 118.2(3) . . ?
C28 C29 C30 120.8(3) . . ?
C24 C29 C30 121.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C35 C34 C39 121.4(3) . . ?
C35 C34 N4 119.0(3) . . ?
C39 C34 N4 119.6(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C24 C25 121.1(3) . . ?
C29 C24 N3 119.0(2) . . ?
C25 C24 N3 119.8(2) . . ?
C27 C26 C25 121.9(3) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 C41 120.8(3) . . ?
C34 C35 C41 120.9(3) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O5 123.3(3) . . ?
O6 C43 C44 120.1(3) . . ?
O5 C43 C44 116.6(3) . . ?
C35 C41 H41A 109.5 . . ?
C35 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C35 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C39 C34 117.4(3) . . ?
C38 C39 C40 121.3(3) . . ?
C34 C39 C40 121.3(3) . . ?
C26 C27 C28 118.1(3) . . ?
C26 C27 C32 120.7(3) . . ?
C28 C27 C32 121.2(3) . . ?
C27 C28 C29 122.3(3) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C31 120.3(3) . . ?
C24 C25 C31 121.3(3) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 Zn1 O3 125.74(11) . . ?
O1 Zn1 O2 112.29(11) . . ?
O3 Zn1 O2 111.31(10) . . ?
O1 Zn1 N1 107.82(11) . . ?
O3 Zn1 N1 95.89(9) . . ?
O2 Zn1 N1 98.54(9) . . ?
O1 Zn1 O4A 54.6(3) . . ?
O3 Zn1 O4A 88.9(9) . . ?
O2 Zn1 O4A 98.1(9) . . ?
N1 Zn1 O4A 159.7(5) . . ?
O1 Zn1 C20 27.65(11) . . ?
O3 Zn1 C20 105.42(11) . . ?
O2 Zn1 C20 111.03(10) . . ?
N1 Zn1 C20 133.22(10) . . ?
O4A Zn1 C20 27.5(3) . . ?
C22 O3 Zn1 133.0(2) . . ?
C20 O1 Zn1 105.8(2) . . ?
C22 O2 Zn1 121.62(19) 2_666 . ?
C10 N2 C11 123.3(2) . . ?
C10 N2 H2 118.4 . . ?
C11 N2 H2 118.4 . . ?
C10 N1 C1 117.3(2) . . ?
C10 N1 Zn1 121.62(19) . . ?
C1 N1 Zn1 121.00(17) . . ?
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 . . ?
N1 C10 N2 124.7(3) . . ?
N1 C10 H10 117.7 . . ?
N2 C10 H10 117.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C22 O3 124.4(3) 2_666 . ?
O2 C22 C23 117.1(3) 2_666 . ?
O3 C22 C23 118.6(3) . . ?
C16 C11 C12 121.8(3) . . ?
C16 C11 N2 118.9(3) . . ?
C12 C11 N2 119.1(3) . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C9 120.5(3) . . ?
C3 C4 C9 121.2(4) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C6 C7 121.6(3) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 119.5(3) . . ?
C6 C1 N1 119.5(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 C16 122.0(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 C18 120.7(3) . . ?
C11 C12 C18 121.1(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C8 121.4(3) . . ?
C3 C2 C8 120.2(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C13 C14 C15 118.5(3) . . ?
C13 C14 C19 120.5(3) . . ?
C15 C14 C19 121.0(3) . . ?
C14 C13 C12 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C11 C16 C15 117.9(3) . . ?
C11 C16 C17 120.8(3) . . ?
C15 C16 C17 121.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
O4A C20 O1 108.6(10) . . ?
O1 C20 O4B 125.8(7) . . ?
O4A C20 C21 127.9(8) . . ?
O1 C20 C21 118.2(3) . . ?
O4B C20 C21 115.4(9) . . ?
O4A C20 Zn1 63.5(8) . . ?
O1 C20 Zn1 46.59(17) . . ?
O4B C20 Zn1 80.9(9) . . ?
C21 C20 Zn1 163.3(3) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 O4A Zn1 89.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N3 C33 N4 -176.2(3) . . . . ?
Zn2 N3 C33 N4 4.1(4) . . . . ?
C34 N4 C33 N3 -176.8(3) . . . . ?
Zn2 O8 C45 O7 0.5(4) . . . 2_777 ?
Zn2 O8 C45 C46 178.0(2) . . . . ?
C39 C38 C37 C36 1.7(5) . . . . ?
C39 C38 C37 C42 -178.0(3) . . . . ?
C33 N4 C34 C35 99.4(3) . . . . ?
C33 N4 C34 C39 -80.8(4) . . . . ?
C28 C29 C24 C25 -0.4(4) . . . . ?
C30 C29 C24 C25 -179.7(3) . . . . ?
C28 C29 C24 N3 -177.4(3) . . . . ?
C30 C29 C24 N3 3.3(4) . . . . ?
C33 N3 C24 C29 -102.1(3) . . . . ?
Zn2 N3 C24 C29 77.6(3) . . . . ?
C33 N3 C24 C25 80.8(3) . . . . ?
Zn2 N3 C24 C25 -99.5(3) . . . . ?
C39 C34 C35 C36 1.8(4) . . . . ?
N4 C34 C35 C36 -178.5(3) . . . . ?
C39 C34 C35 C41 -177.7(3) . . . . ?
N4 C34 C35 C41 2.1(4) . . . . ?
Zn2 O5 C43 O6 11.5(5) . . . . ?
Zn2 O5 C43 C44 -170.5(2) . . . . ?
C37 C38 C39 C34 0.6(5) . . . . ?
C37 C38 C39 C40 -179.7(3) . . . . ?
C35 C34 C39 C38 -2.3(4) . . . . ?
N4 C34 C39 C38 177.9(3) . . . . ?
C35 C34 C39 C40 177.9(3) . . . . ?
N4 C34 C39 C40 -1.8(4) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C25 C26 C27 C32 -178.9(3) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C32 C27 C28 C29 178.4(3) . . . . ?
C24 C29 C28 C27 1.0(5) . . . . ?
C30 C29 C28 C27 -179.7(3) . . . . ?
C27 C26 C25 C24 0.1(4) . . . . ?
C27 C26 C25 C31 178.6(3) . . . . ?
C29 C24 C25 C26 -0.1(4) . . . . ?
N3 C24 C25 C26 176.9(2) . . . . ?
C29 C24 C25 C31 -178.7(3) . . . . ?
N3 C24 C25 C31 -1.6(4) . . . . ?
C38 C37 C36 C35 -2.3(5) . . . . ?
C42 C37 C36 C35 177.4(3) . . . . ?
C34 C35 C36 C37 0.6(5) . . . . ?
C41 C35 C36 C37 -180.0(3) . . . . ?
C1 N1 C10 N2 173.6(3) . . . . ?
Zn1 N1 C10 N2 -2.7(4) . . . . ?
C11 N2 C10 N1 177.8(3) . . . . ?
Zn1 O3 C22 O2 -83.7(4) . . . 2_666 ?
Zn1 O3 C22 C23 98.0(4) . . . . ?
C10 N2 C11 C16 -97.7(3) . . . . ?
C10 N2 C11 C12 86.4(4) . . . . ?
C5 C6 C1 C2 -2.5(4) . . . . ?
C7 C6 C1 C2 175.2(3) . . . . ?
C5 C6 C1 N1 -177.5(3) . . . . ?
C7 C6 C1 N1 0.2(4) . . . . ?
C10 N1 C1 C2 113.8(3) . . . . ?
Zn1 N1 C1 C2 -69.9(3) . . . . ?
C10 N1 C1 C6 -71.1(3) . . . . ?
Zn1 N1 C1 C6 105.2(3) . . . . ?
C5 C4 C3 C2 0.9(5) . . . . ?
C9 C4 C3 C2 -179.4(4) . . . . ?
C16 C11 C12 C13 4.1(4) . . . . ?
N2 C11 C12 C13 179.9(3) . . . . ?
C16 C11 C12 C18 -173.2(3) . . . . ?
N2 C11 C12 C18 2.6(4) . . . . ?
C6 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C3 176.5(3) . . . . ?
C6 C1 C2 C8 -178.5(3) . . . . ?
N1 C1 C2 C8 -3.5(4) . . . . ?
C4 C3 C2 C1 -0.7(5) . . . . ?
C4 C3 C2 C8 179.3(3) . . . . ?
C3 C4 C5 C6 -2.0(5) . . . . ?
C9 C4 C5 C6 178.3(3) . . . . ?
C1 C6 C5 C4 2.8(5) . . . . ?
C7 C6 C5 C4 -175.0(3) . . . . ?
C16 C15 C14 C13 1.1(5) . . . . ?
C16 C15 C14 C19 179.8(3) . . . . ?
C15 C14 C13 C12 -0.6(5) . . . . ?
C19 C14 C13 C12 -179.2(3) . . . . ?
C11 C12 C13 C14 -2.0(5) . . . . ?
C18 C12 C13 C14 175.3(3) . . . . ?
C12 C11 C16 C15 -3.6(4) . . . . ?
N2 C11 C16 C15 -179.4(3) . . . . ?
C12 C11 C16 C17 175.1(3) . . . . ?
N2 C11 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C11 0.9(5) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
Zn1 O1 C20 O4A 15(2) . . . . ?
Zn1 O1 C20 O4B -18.0(14) . . . . ?
Zn1 O1 C20 C21 171.4(3) . . . . ?
O1 C20 O4A Zn1 -12.3(17) . . . . ?
C21 C20 O4A Zn1 -165.5(7) . . . . ?

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
N4 H4 O6 0.86 2.13 2.875(4) 144.0 2_777
N4 H4 O7 0.86 2.66 3.168(3) 119.0 .
N2 H2 O3 0.86 2.49 3.027(3) 121.3 .
N2 H2 O4A 0.86 2.09 2.820(13) 141.9 2_666
N2 H2 O4B 0.86 2.19 2.872(8) 136.0 2_666

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.076


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and hexane'
