# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H28 N4 O4 Zn'
_chemical_formula_sum            'C41 H28 N4 O4 Zn'
_chemical_formula_weight         706.04

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   20.332(2)
_cell_length_b                   10.0941(11)
_cell_length_c                   32.682(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.688(2)
_cell_angle_gamma                90.00
_cell_volume                     6661.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4237
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.71

_exptl_crystal_description       solid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23139
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         24.71
_reflns_number_total             5655
_reflns_number_gt                4237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0925P)²+22.6126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5655
_refine_ls_number_parameters     451
_refine_ls_number_restraints     953
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0664
_refine_ls_wR_factor_ref         0.1966
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.52248(19) 0.7188(4) 0.93247(12) 0.0446(9) Uani 1 1 d . . .
C22 C 0.4841(2) 0.6170(5) 0.94134(15) 0.0563(12) Uani 1 1 d U . .
C26 C 0.5036(2) 0.7855(5) 0.89732(15) 0.0497(11) Uani 1 1 d U . .
C25 C 0.4485(3) 0.7490(5) 0.87075(16) 0.0537(11) Uani 1 1 d U . .
C23 C 0.4294(2) 0.5760(6) 0.91583(16) 0.0575(12) Uani 1 1 d U . .
C24 C 0.4119(2) 0.6411(5) 0.87908(14) 0.0477(10) Uani 1 1 d U . .
C27 C 0.3539(2) 0.5951(5) 0.85038(14) 0.0511(10) Uani 1 1 d U . .
C32 C 0.3065(3) 0.6828(6) 0.83362(16) 0.0587(12) Uani 1 1 d U . .
C31 C 0.2508(3) 0.6395(6) 0.80898(16) 0.0622(12) Uani 1 1 d U . .
C28 C 0.3464(3) 0.4630(5) 0.84009(16) 0.0585(12) Uani 1 1 d U . .
C29 C 0.2915(3) 0.4182(6) 0.81468(17) 0.0604(11) Uani 1 1 d U . .
C30 C 0.2431(3) 0.5067(5) 0.79977(15) 0.0561(11) Uani 1 1 d U . .
O1 O 0.16967(16) -0.1006(3) 0.45243(11) 0.0511(8) Uani 1 1 d . . .
C40 C 0.1490(2) 0.0056(4) 0.46783(15) 0.0441(10) Uani 1 1 d U . .
C1 C 0.1766(2) 0.7389(4) 0.54820(15) 0.0464(10) Uani 1 1 d U . .
H1 H 0.2095 0.7846 0.5365 0.056 Uiso 1 1 calc R . .
C2 C 0.1882(2) 0.7027(5) 0.58917(14) 0.0461(10) Uani 1 1 d U . .
H2 H 0.2280 0.7252 0.6046 0.055 Uiso 1 1 calc R . .
C3 C 0.1409(2) 0.6331(4) 0.60729(13) 0.0429(9) Uani 1 1 d U . .
C4 C 0.0816(2) 0.6062(5) 0.58298(14) 0.0483(10) Uani 1 1 d U . .
H4 H 0.0475 0.5625 0.5941 0.058 Uiso 1 1 calc R . .
C5 C 0.0736(2) 0.6450(5) 0.54197(14) 0.0485(10) Uani 1 1 d U . .
H5 H 0.0342 0.6241 0.5259 0.058 Uiso 1 1 calc R . .
C6 C 0.1522(2) 0.5888(5) 0.65065(14) 0.0463(10) Uani 1 1 d U . .
C7 C 0.2157(2) 0.5605(5) 0.66979(15) 0.0508(10) Uani 1 1 d U . .
H7 H 0.2518 0.5689 0.6549 0.061 Uiso 1 1 calc R . .
C8 C 0.2259(3) 0.5205(5) 0.71025(15) 0.0531(11) Uani 1 1 d U . .
H8 H 0.2687 0.5025 0.7222 0.064 Uiso 1 1 calc R . .
C9 C 0.1744(3) 0.5068(5) 0.73315(15) 0.0548(11) Uani 1 1 d U . .
C10 C 0.1114(3) 0.5339(6) 0.71477(16) 0.0600(11) Uani 1 1 d U . .
H10 H 0.0757 0.5249 0.7300 0.072 Uiso 1 1 calc R . .
C11 C 0.1003(2) 0.5740(5) 0.67421(14) 0.0534(11) Uani 1 1 d U . .
H11 H 0.0573 0.5915 0.6625 0.064 Uiso 1 1 calc R . .
C12 C 0.1529(3) 0.3447(6) 0.78621(14) 0.0565(11) Uani 1 1 d U . .
C13 C 0.1506(3) 0.3144(6) 0.82740(15) 0.0593(11) Uani 1 1 d U . .
H13 H 0.1656 0.3759 0.8475 0.071 Uiso 1 1 calc R . .
C14 C 0.1264(3) 0.1944(6) 0.83883(16) 0.0644(12) Uani 1 1 d DU . .
H14 H 0.1264 0.1756 0.8667 0.077 Uiso 1 1 calc R . .
C15 C 0.1018(3) 0.0998(6) 0.80966(16) 0.0656(12) Uani 1 1 d DU . .
C16 C 0.1014(3) 0.1346(6) 0.76865(18) 0.0721(13) Uani 1 1 d U . .
H16 H 0.0838 0.0757 0.7484 0.086 Uiso 1 1 calc R . .
C17 C 0.1261(3) 0.2531(6) 0.75708(18) 0.0658(12) Uani 1 1 d U . .
H17 H 0.1250 0.2729 0.7292 0.079 Uiso 1 1 calc R . .
C18 C 0.0818(3) -0.0328(7) 0.82207(19) 0.0733(13) Uani 1 1 d U . .
C19 C 0.0649(4) -0.0630(8) 0.8603(2) 0.0943(16) Uani 1 1 d U . .
H19 H 0.0658 0.0041 0.8798 0.113 Uiso 1 1 calc R . .
C20 C 0.0465(4) -0.1884(9) 0.8711(3) 0.1015(18) Uani 1 1 d DU . .
H20 H 0.0318 -0.1993 0.8968 0.122 Uiso 1 1 calc R . .
C21 C 0.0846(4) -0.1480(7) 0.7989(2) 0.1027(17) Uani 1 1 d DU . .
H21 H 0.0979 -0.1413 0.7727 0.123 Uiso 1 1 calc R . .
H22 H 0.4957 0.5693 0.9664 0.123 Uiso 1 1 d R . .
H23 H 0.4063 0.5011 0.9235 0.123 Uiso 1 1 d R . .
H25 H 0.4378 0.7948 0.8474 0.123 Uiso 1 1 d R . .
H26 H 0.5295 0.8550 0.8912 0.123 Uiso 1 1 d R . .
H28 H 0.3800 0.3999 0.8508 0.123 Uiso 1 1 d R . .
H29 H 0.2893 0.3258 0.8082 0.123 Uiso 1 1 d R . .
H31 H 0.2196 0.6966 0.7993 0.123 Uiso 1 1 d R . .
H32 H 0.3137 0.7695 0.8392 0.123 Uiso 1 1 d R . .
C33 C 0.1744(2) 0.3691(4) 0.44702(14) 0.0473(10) Uani 1 1 d DU . .
C34 C 0.2380(2) 0.3672(5) 0.43550(16) 0.0582(12) Uani 1 1 d DU . .
H34 H 0.2575 0.4459 0.4283 0.070 Uiso 1 1 calc R . .
C35 C 0.2725(3) 0.2499(5) 0.43465(19) 0.0617(12) Uani 1 1 d U . .
H35 H 0.3154 0.2501 0.4274 0.074 Uiso 1 1 calc R . .
C36 C 0.2436(3) 0.1324(5) 0.44447(16) 0.0552(11) Uani 1 1 d U . .
H36 H 0.2662 0.0529 0.4426 0.066 Uiso 1 1 calc R . .
C37 C 0.1813(2) 0.1326(4) 0.45707(14) 0.0457(10) Uani 1 1 d U . .
C38 C 0.1474(3) 0.2505(4) 0.45859(15) 0.0469(10) Uani 1 1 d U . .
H38 H 0.1057 0.2506 0.4676 0.056 Uiso 1 1 calc R . .
C39 C 0.1355(3) 0.4944(5) 0.44842(15) 0.0482(10) Uani 1 1 d U . .
C49 C 0.0687(5) -0.2728(8) 0.8129(3) 0.115(2) Uani 1 1 d DU . .
H49 H 0.0731 -0.3451 0.7959 0.138 Uiso 1 1 calc R . .
N1 N 0.1844(2) 0.4614(5) 0.77509(13) 0.0626(12) Uani 1 1 d . . .
N2 N 0.11991(18) 0.7109(4) 0.52458(11) 0.0397(8) Uani 1 1 d . . .
N4 N 0.0484(4) -0.2937(8) 0.8476(3) 0.124(2) Uani 1 1 d D . .
O2 O 0.16452(19) 0.6029(3) 0.44123(11) 0.0571(9) Uani 1 1 d . . .
O3 O 0.07839(19) 0.4918(3) 0.45785(13) 0.0655(10) Uani 1 1 d . . .
O4 O 0.10373(18) 0.0067(3) 0.49014(11) 0.0586(9) Uani 1 1 d . . .
Zn1 Zn 0.11396(3) 0.74747(5) 0.463496(15) 0.0411(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N3 C22 1.341(6) . ?
N3 C26 1.348(6) . ?
N3 Zn1 2.041(4) 8_566 ?
C22 C23 1.375(7) . ?
C26 C25 1.384(7) . ?
C25 C24 1.364(7) . ?
C23 C24 1.379(6) . ?
C24 C27 1.493(7) . ?
C27 C32 1.375(7) . ?
C27 C28 1.380(7) . ?
C32 C31 1.382(7) . ?
C31 C30 1.378(8) . ?
C28 C29 1.387(7) . ?
C29 C30 1.376(7) . ?
C30 N1 1.436(6) . ?
O1 C40 1.275(5) . ?
O1 Zn1 1.965(3) 1_545 ?
C40 O4 1.240(6) . ?
C40 C37 1.500(6) . ?
C1 N2 1.342(6) . ?
C1 C2 1.381(7) . ?
C2 C3 1.380(7) . ?
C3 C4 1.391(6) . ?
C3 C6 1.478(6) . ?
C4 C5 1.388(6) . ?
C5 N2 1.332(6) . ?
C6 C11 1.384(7) . ?
C6 C7 1.397(6) . ?
C7 C8 1.375(7) . ?
C8 C9 1.362(7) . ?
C9 C10 1.378(7) . ?
C9 N1 1.437(6) . ?
C10 C11 1.379(7) . ?
C12 C13 1.387(7) . ?
C12 C17 1.391(7) . ?
C12 N1 1.408(7) . ?
C13 C14 1.376(8) . ?
C14 C15 1.400(6) . ?
C15 C16 1.385(8) . ?
C15 C18 1.469(8) . ?
C16 C17 1.369(8) . ?
C18 C19 1.368(9) . ?
C18 C21 1.394(9) . ?
C19 C20 1.378(11) . ?
C20 N4 1.314(10) . ?
C21 C49 1.392(5) . ?
C33 C38 1.387(6) . ?
C33 C34 1.388(4) . ?
C33 C39 1.496(6) . ?
C34 C35 1.379(7) . ?
C35 C36 1.379(7) . ?
C36 C37 1.378(7) . ?
C37 C38 1.378(6) . ?
C39 O3 1.237(6) . ?
C39 O2 1.278(6) . ?
C49 N4 1.269(9) . ?
N2 Zn1 2.020(4) . ?
O2 Zn1 1.972(3) . ?
Zn1 O1 1.965(3) 1_565 ?
Zn1 N3 2.041(4) 8_465 ?

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
C22 N3 C26 116.9(4) . . ?
C22 N3 Zn1 122.6(3) . 8_566 ?
C26 N3 Zn1 119.5(3) . 8_566 ?
N3 C22 C23 123.3(4) . . ?
N3 C26 C25 122.0(5) . . ?
C24 C25 C26 120.5(4) . . ?
C22 C23 C24 119.6(5) . . ?
C25 C24 C23 117.6(4) . . ?
C25 C24 C27 122.1(4) . . ?
C23 C24 C27 120.3(4) . . ?
C32 C27 C28 118.2(5) . . ?
C32 C27 C24 121.1(5) . . ?
C28 C27 C24 120.6(4) . . ?
C27 C32 C31 121.2(5) . . ?
C30 C31 C32 119.9(5) . . ?
C27 C28 C29 121.2(5) . . ?
C30 C29 C28 119.6(5) . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 N1 120.4(5) . . ?
C31 C30 N1 119.8(5) . . ?
C40 O1 Zn1 111.1(3) . 1_545 ?
O4 C40 O1 122.8(4) . . ?
O4 C40 C37 120.3(4) . . ?
O1 C40 C37 116.9(4) . . ?
N2 C1 C2 122.7(4) . . ?
C3 C2 C1 120.1(4) . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C6 121.8(4) . . ?
C4 C3 C6 121.1(4) . . ?
C5 C4 C3 119.5(4) . . ?
N2 C5 C4 123.0(4) . . ?
C11 C6 C7 116.9(4) . . ?
C11 C6 C3 121.5(4) . . ?
C7 C6 C3 121.5(4) . . ?
C8 C7 C6 121.2(5) . . ?
C9 C8 C7 121.3(5) . . ?
C8 C9 C10 118.4(5) . . ?
C8 C9 N1 121.6(5) . . ?
C10 C9 N1 120.0(5) . . ?
C9 C10 C11 121.1(5) . . ?
C10 C11 C6 121.1(5) . . ?
C13 C12 C17 117.6(5) . . ?
C13 C12 N1 120.2(5) . . ?
C17 C12 N1 122.2(5) . . ?
C14 C13 C12 120.7(5) . . ?
C13 C14 C15 121.8(5) . . ?
C16 C15 C14 116.6(6) . . ?
C16 C15 C18 121.8(5) . . ?
C14 C15 C18 121.5(5) . . ?
C17 C16 C15 121.9(5) . . ?
C16 C17 C12 121.3(5) . . ?
C19 C18 C21 110.0(7) . . ?
C19 C18 C15 124.2(6) . . ?
C21 C18 C15 125.4(6) . . ?
C18 C19 C20 123.0(8) . . ?
N4 C20 C19 124.4(8) . . ?
C49 C21 C18 123.3(7) . . ?
C38 C33 C34 118.2(4) . . ?
C38 C33 C39 119.6(4) . . ?
C34 C33 C39 122.1(4) . . ?
C35 C34 C33 120.6(5) . . ?
C34 C35 C36 120.2(5) . . ?
C37 C36 C35 120.0(5) . . ?
C36 C37 C38 119.5(4) . . ?
C36 C37 C40 120.7(4) . . ?
C38 C37 C40 119.7(4) . . ?
C37 C38 C33 121.3(5) . . ?
O3 C39 O2 122.1(4) . . ?
O3 C39 C33 120.3(4) . . ?
O2 C39 C33 117.6(4) . . ?
N4 C49 C21 124.0(9) . . ?
C12 N1 C30 119.6(4) . . ?
C12 N1 C9 119.7(4) . . ?
C30 N1 C9 116.7(4) . . ?
C5 N2 C1 117.5(4) . . ?
C5 N2 Zn1 123.3(3) . . ?
C1 N2 Zn1 118.6(3) . . ?
C49 N4 C20 115.0(8) . . ?
C39 O2 Zn1 107.1(3) . . ?
O1 Zn1 O2 99.96(14) 1_565 . ?
O1 Zn1 N2 110.81(14) 1_565 . ?
O2 Zn1 N2 104.81(15) . . ?
O1 Zn1 N3 106.83(15) 1_565 8_465 ?
O2 Zn1 N3 115.11(15) . 8_465 ?
N2 Zn1 N3 117.90(15) . 8_465 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1000812'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20120925c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H58 Co2 N8 O9'
_chemical_formula_sum            'C82 H58 Co2 N8 O9'
_chemical_formula_weight         1417.22

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'pcca '
_symmetry_space_group_name_Hall  '-p 2a 2ac'

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

_cell_length_a                   13.6179(9)
_cell_length_b                   14.7639(10)
_cell_length_c                   33.973(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6830.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4718
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      25.99

_exptl_crystal_description       solid
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52829
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6711
_reflns_number_gt                4718
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1201P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6711
_refine_ls_number_parameters     462
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8897(2) 0.1438(2) 0.13686(10) 0.0518(8) Uani 1 1 d U . .
C2 C 0.9632(2) 0.2118(2) 0.15152(11) 0.0553(9) Uani 1 1 d . . .
C3 C 0.9955(2) 0.2201(2) 0.19019(11) 0.0548(9) Uani 1 1 d D . .
H3 H 0.9634 0.1885 0.2101 0.066 Uiso 1 1 calc R . .
C4 C 1.0751(3) 0.2748(3) 0.19945(12) 0.0714(11) Uani 1 1 d D . .
H4 H 1.0977 0.2783 0.2252 0.086 Uiso 1 1 calc R . .
C5 C 1.1204(3) 0.3240(2) 0.17015(11) 0.0539(9) Uani 1 1 d . . .
H5 H 1.1724 0.3621 0.1765 0.065 Uiso 1 1 calc R . .
C6 C 1.0895(2) 0.3174(2) 0.13121(11) 0.0613(10) Uani 1 1 d D . .
C7 C 1.0092(2) 0.2624(2) 0.12268(10) 0.0503(9) Uani 1 1 d D . .
H7 H 0.9860 0.2597 0.0970 0.060 Uiso 1 1 calc R . .
C8 C 0.7919(2) 0.0665(2) 0.25238(9) 0.0438(7) Uani 1 1 d U . .
H8 H 0.8211 0.1143 0.2389 0.053 Uiso 1 1 calc R . .
C9 C 0.7943(2) 0.0683(2) 0.29229(9) 0.0412(7) Uani 1 1 d . . .
H9 H 0.8258 0.1155 0.3053 0.049 Uiso 1 1 calc R . .
C10 C 0.7500 0.0000 0.31351(13) 0.0375(10) Uani 1 2 d S . .
C11 C 0.7500 0.0000 0.35740(13) 0.0432(11) Uani 1 2 d S . .
C12 C 0.8281(2) 0.0368(2) 0.37837(9) 0.0477(8) Uani 1 1 d . . .
H12 H 0.8803 0.0632 0.3650 0.057 Uiso 1 1 calc R . .
C13 C 0.8284(3) 0.0341(3) 0.41963(9) 0.0508(8) Uani 1 1 d . . .
H13 H 0.8824 0.0557 0.4335 0.061 Uiso 1 1 calc R . .
C14 C 0.7500 0.0000 0.43939(13) 0.0441(11) Uani 1 2 d S . .
C15 C 0.8036(2) 0.0670(2) 0.50249(9) 0.0448(8) Uani 1 1 d . . .
C16 C 0.8690(2) 0.0462(2) 0.53166(10) 0.0504(8) Uani 1 1 d . . .
H16 H 0.8796 -0.0142 0.5382 0.061 Uiso 1 1 calc R . .
C17 C 0.9194(2) 0.11273(19) 0.55156(10) 0.0501(8) Uani 1 1 d D . .
H17 H 0.9522 0.0982 0.5747 0.060 Uiso 1 1 calc R . .
C18 C 0.9221(2) 0.19902(18) 0.53807(9) 0.0424(7) Uani 1 1 d D . .
C19 C 0.8582(2) 0.2199(2) 0.50947(10) 0.0521(8) Uani 1 1 d D . .
H19 H 0.8530 0.2800 0.5014 0.063 Uiso 1 1 calc R . .
C20 C 0.7993(2) 0.1555(2) 0.49138(10) 0.0500(8) Uani 1 1 d D . .
H20 H 0.7565 0.1729 0.4714 0.060 Uiso 1 1 calc R . .
C21 C 1.1438(2) 0.3118(2) 0.58088(9) 0.0464(8) Uani 1 1 d . . .
H21 H 1.2018 0.2940 0.5931 0.056 Uiso 1 1 calc R . .
C22 C 1.0744(2) 0.2478(2) 0.57223(9) 0.0425(7) Uani 1 1 d . . .
H22 H 1.0864 0.1881 0.5796 0.051 Uiso 1 1 calc R . .
C23 C 0.9879(2) 0.2671(2) 0.55332(9) 0.0407(7) Uani 1 1 d . . .
C24 C 0.9719(2) 0.3600(2) 0.54776(10) 0.0443(7) Uani 1 1 d . . .
H24 H 0.9116 0.3792 0.5380 0.053 Uiso 1 1 calc R . .
C25 C 1.0417(2) 0.4231(2) 0.55618(9) 0.0446(8) Uani 1 1 d . . .
H25 H 1.0284 0.4837 0.5510 0.054 Uiso 1 1 calc R . .
C26 C 0.5465(2) 0.0714(2) 0.18749(10) 0.0450(8) Uani 1 1 d D . .
H26 H 0.5379 0.0116 0.1954 0.054 Uiso 1 1 calc R . .
C27 C 0.4735(2) 0.1335(2) 0.19698(10) 0.0468(8) Uani 1 1 d D . .
H27 H 0.4187 0.1140 0.2109 0.056 Uiso 1 1 calc R . .
C28 C 0.48039(19) 0.2228(2) 0.18625(9) 0.0441(8) Uani 1 1 d D . .
C29 C 0.5640(2) 0.2426(2) 0.16404(9) 0.0442(8) Uani 1 1 d D . .
H29 H 0.5726 0.3017 0.1552 0.053 Uiso 1 1 calc R . .
C30 C 0.6321(2) 0.1812(2) 0.15488(9) 0.0439(7) Uani 1 1 d . . .
H30 H 0.6847 0.1988 0.1392 0.053 Uiso 1 1 calc R . .
C31 C 0.4144(2) 0.2930(2) 0.20118(8) 0.0473(8) Uani 1 1 d DU . .
C32 C 0.3640(2) 0.2783(2) 0.23667(8) 0.0474(8) Uani 1 1 d DU . .
H32 H 0.3706 0.2225 0.2491 0.057 Uiso 1 1 calc R . .
C33 C 0.3041(3) 0.34442(19) 0.25421(9) 0.0526(9) Uani 1 1 d DU . .
H33 H 0.2693 0.3323 0.2772 0.063 Uiso 1 1 calc R . .
C34 C 0.2985(2) 0.4284(2) 0.23602(8) 0.0508(9) Uani 1 1 d D . .
C35 C 0.3418(3) 0.4420(2) 0.19953(9) 0.0544(9) Uani 1 1 d D . .
H35 H 0.3298 0.4957 0.1860 0.065 Uiso 1 1 calc R . .
C36 C 0.4029(3) 0.3769(2) 0.18273(10) 0.0537(9) Uani 1 1 d . . .
H36 H 0.4358 0.3892 0.1594 0.064 Uiso 1 1 calc R . .
C37 C 0.2500 0.5000 0.29697(13) 0.0529(13) Uani 1 2 d SD . .
C38 C 0.1638(2) 0.4801(2) 0.31760(7) 0.0526(9) Uani 1 1 d D . .
H38 H 0.1062 0.4662 0.3042 0.063 Uiso 1 1 calc R . .
C39 C 0.1656(2) 0.4813(2) 0.35871(8) 0.0521(9) Uani 1 1 d DU . .
H39 H 0.1078 0.4691 0.3723 0.063 Uiso 1 1 calc R . .
C40 C 0.2500 0.5000 0.38025(10) 0.0510(11) Uani 1 2 d SDU . .
C41 C 0.2500 0.5000 0.42141(10) 0.0480(12) Uani 1 2 d SD . .
C42 C 0.2064(2) 0.4322(2) 0.44426(10) 0.0509(8) Uani 1 1 d D . .
H42 H 0.1752 0.3845 0.4314 0.061 Uiso 1 1 calc R . .
C43 C 0.2073(2) 0.4325(2) 0.48542(9) 0.0446(7) Uani 1 1 d . . .
H43 H 0.1778 0.3851 0.4990 0.053 Uiso 1 1 calc R . .
C44 C 1.1314(3) 0.3867(2) 0.10451(11) 0.0539(9) Uani 1 1 d U . .
Co1 Co 0.7500 0.0000 0.16726(2) 0.0407(2) Uani 1 2 d SU . .
Co2 Co 1.2500 0.5000 0.57160(2) 0.0423(2) Uani 1 2 d S . .
N1 N 0.7500 0.0000 0.23080(12) 0.0408(8) Uani 1 2 d SU . .
N2 N 1.13026(19) 0.40073(18) 0.57197(7) 0.0424(6) Uani 1 1 d . . .
N3 N 0.62773(19) 0.09221(18) 0.16785(7) 0.0429(6) Uani 1 1 d . . .
N4 N 0.2500 0.5000 0.50571(12) 0.0431(9) Uani 1 2 d S . .
N5 N 0.7500 0.0000 0.48142(12) 0.0506(10) Uani 1 2 d S . .
N6 N 0.2500 0.5000 0.25525(12) 0.0566(12) Uani 1 2 d S . .
O1 O 0.84590(15) 0.10634(15) 0.16452(6) 0.0434(5) Uani 1 1 d U . .
O2 O 0.88171(18) 0.13667(17) 0.09962(7) 0.0631(7) Uani 1 1 d . . .
O3 O 1.11060(19) 0.39765(17) 0.06913(7) 0.0595(7) Uani 1 1 d U . .
O4 O 1.19621(18) 0.43842(16) 0.11854(7) 0.0565(7) Uani 1 1 d . . .
O5 O 0.7500 0.0000 0.10953(11) 0.0580(8) Uani 1 2 d SU . .
H5A H 0.7153 -0.0523 0.1001 0.070 Uiso 0.50 1 d PR . .
H5B H 0.8164 -0.0016 0.1001 0.070 Uiso 0.50 1 d PR . .


_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 O1 1.244(4) . ?
C1 O2 1.274(4) . ?
C1 C2 1.502(5) . ?
C2 C7 1.383(4) . ?
C2 C3 1.391(5) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(2) . ?
C6 C44 1.482(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.352(4) . ?
C8 C9 1.357(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9300 . ?
C10 C9 1.379(4) 2_655 ?
C10 C11 1.491(6) . ?
C11 C12 1.390(4) . ?
C11 C12 1.390(4) 2_655 ?
C12 C13 1.402(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(4) . ?
C13 H13 0.9300 . ?
C14 C13 1.357(4) 2_655 ?
C14 N5 1.428(6) . ?
C15 C20 1.361(4) . ?
C15 C16 1.367(4) . ?
C15 N5 1.423(4) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.341(4) . ?
C18 C23 1.443(4) . ?
C19 C20 1.387(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.360(4) . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(4) . ?
C24 C25 1.362(4) . ?
C24 H24 0.9300 . ?
C25 N2 1.360(4) . ?
C25 H25 0.9300 . ?
C26 N3 1.328(4) . ?
C26 C27 1.390(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(2) . ?
C28 C31 1.462(4) . ?
C29 C30 1.334(4) . ?
C29 H29 0.9300 . ?
C30 N3 1.387(4) . ?
C30 H30 0.9300 . ?
C31 C36 1.398(5) . ?
C31 C32 1.404(2) . ?
C32 C33 1.406(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(2) . ?
C34 N6 1.408(3) . ?
C35 C36 1.394(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.398(2) 2_565 ?
C37 C38 1.399(2) . ?
C37 N6 1.417(6) . ?
C38 C39 1.397(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(2) . ?
C39 H39 0.9300 . ?
C40 C39 1.390(2) 2_565 ?
C40 C41 1.398(2) . ?
C41 C42 1.400(3) 2_565 ?
C41 C42 1.400(3) . ?
C42 C43 1.398(4) . ?
C42 H42 0.9300 . ?
C43 N4 1.343(4) . ?
C43 H43 0.9300 . ?
C44 O3 1.245(4) . ?
C44 O4 1.261(4) . ?
Co1 O5 1.961(4) . ?
Co1 O1 2.044(2) . ?
Co1 O1 2.044(2) 2_655 ?
Co1 N3 2.151(2) . ?
Co1 N3 2.151(2) 2_655 ?
Co1 N1 2.159(4) . ?
Co2 O4 1.976(2) 7_566 ?
Co2 O4 1.976(2) 8_856 ?
Co2 N2 2.193(2) . ?
Co2 N2 2.193(2) 2_765 ?
Co2 N4 2.238(4) 1_655 ?
N1 C8 1.352(4) 2_655 ?
N4 C43 1.343(4) 2_565 ?
N4 Co2 2.238(4) 1_455 ?
N5 C15 1.423(4) 2_655 ?
N6 C34 1.408(3) 2_565 ?
O4 Co2 1.976(2) 7_565 ?
O5 H5A 0.9600 . ?
O5 H5B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 132.2(4) . . ?
O1 C1 C2 111.5(3) . . ?
O2 C1 C2 116.2(3) . . ?
C7 C2 C3 118.6(3) . . ?
C7 C2 C1 115.4(3) . . ?
C3 C2 C1 125.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 C44 125.3(3) . . ?
C5 C6 C44 114.7(3) . . ?
C2 C7 C6 121.6(3) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C9 124.5(3) . . ?
N1 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C9 116.9(4) . 2_655 ?
C9 C10 C11 121.5(2) . . ?
C9 C10 C11 121.5(2) 2_655 . ?
C12 C11 C12 118.3(4) . 2_655 ?
C12 C11 C10 120.8(2) . . ?
C12 C11 C10 120.8(2) 2_655 . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C13 120.7(4) 2_655 . ?
C13 C14 N5 119.6(2) 2_655 . ?
C13 C14 N5 119.6(2) . . ?
C20 C15 C16 116.4(3) . . ?
C20 C15 N5 120.4(3) . . ?
C16 C15 N5 122.9(3) . . ?
C15 C16 C17 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C23 120.2(3) . . ?
C17 C18 C23 123.4(3) . . ?
C18 C19 C20 122.5(3) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C15 C20 C19 120.7(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N2 C21 C22 121.6(3) . . ?
N2 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 123.4(3) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 113.6(3) . . ?
C22 C23 C18 123.9(3) . . ?
C24 C23 C18 122.4(3) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
N2 C25 C24 122.4(3) . . ?
N2 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N3 C26 C27 124.0(3) . . ?
N3 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 113.6(3) . . ?
C27 C28 C31 123.2(3) . . ?
C29 C28 C31 122.7(3) . . ?
C30 C29 C28 123.4(3) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C30 N3 122.6(3) . . ?
C29 C30 H30 118.7 . . ?
N3 C30 H30 118.7 . . ?
C36 C31 C32 117.8(3) . . ?
C36 C31 C28 122.8(3) . . ?
C32 C31 C28 119.3(3) . . ?
C31 C32 C33 122.7(3) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 117.6(3) . . ?
C34 C33 H33 121.2 . . ?
C32 C33 H33 121.2 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 N6 120.3(3) . . ?
C33 C34 N6 119.3(3) . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C31 C36 H36 120.2 . . ?
C38 C37 C38 119.8(4) 2_565 . ?
C38 C37 N6 120.1(2) 2_565 . ?
C38 C37 N6 120.1(2) . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C38 122.9(3) . . ?
C40 C39 H39 118.5 . . ?
C38 C39 H39 118.5 . . ?
C39 C40 C39 116.5(4) 2_565 . ?
C39 C40 C41 121.76(19) 2_565 . ?
C39 C40 C41 121.77(19) . . ?
C40 C41 C42 123.69(19) . 2_565 ?
C40 C41 C42 123.69(19) . . ?
C42 C41 C42 112.6(4) 2_565 . ?
C43 C42 C41 123.2(3) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
N4 C43 C42 121.3(3) . . ?
N4 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
O3 C44 O4 116.5(3) . . ?
O3 C44 C6 126.3(4) . . ?
O4 C44 C6 117.2(3) . . ?
O5 Co1 O1 87.39(6) . . ?
O5 Co1 O1 87.39(6) . 2_655 ?
O1 Co1 O1 174.78(12) . 2_655 ?
O5 Co1 N3 90.53(7) . . ?
O1 Co1 N3 90.51(10) . . ?
O1 Co1 N3 89.54(10) 2_655 . ?
O5 Co1 N3 90.53(7) . 2_655 ?
O1 Co1 N3 89.54(10) . 2_655 ?
O1 Co1 N3 90.51(10) 2_655 2_655 ?
N3 Co1 N3 178.93(14) . 2_655 ?
O5 Co1 N1 180.0 . . ?
O1 Co1 N1 92.61(6) . . ?
O1 Co1 N1 92.61(6) 2_655 . ?
N3 Co1 N1 89.47(7) . . ?
N3 Co1 N1 89.47(7) 2_655 . ?
O4 Co2 O4 72.42(16) 7_566 8_856 ?
O4 Co2 N2 91.56(9) 7_566 . ?
O4 Co2 N2 87.91(10) 8_856 . ?
O4 Co2 N2 87.91(10) 7_566 2_765 ?
O4 Co2 N2 91.56(9) 8_856 2_765 ?
N2 Co2 N2 179.34(13) . 2_765 ?
O4 Co2 N4 143.79(8) 7_566 1_655 ?
O4 Co2 N4 143.79(8) 8_856 1_655 ?
N2 Co2 N4 90.33(7) . 1_655 ?
N2 Co2 N4 90.33(7) 2_765 1_655 ?
C8 N1 C8 114.3(4) . 2_655 ?
C8 N1 Co1 122.84(19) . . ?
C8 N1 Co1 122.84(19) 2_655 . ?
C21 N2 C25 116.3(3) . . ?
C21 N2 Co2 123.1(2) . . ?
C25 N2 Co2 119.6(2) . . ?
C26 N3 C30 114.5(3) . . ?
C26 N3 Co1 120.2(2) . . ?
C30 N3 Co1 124.3(2) . . ?
C43 N4 C43 118.2(4) 2_565 . ?
C43 N4 Co2 120.9(2) 2_565 1_455 ?
C43 N4 Co2 120.9(2) . 1_455 ?
C15 N5 C15 119.6(4) 2_655 . ?
C15 N5 C14 120.20(19) 2_655 . ?
C15 N5 C14 120.21(19) . . ?
C34 N6 C34 124.7(4) 2_565 . ?
C34 N6 C37 117.66(19) 2_565 . ?
C34 N6 C37 117.67(19) . . ?
C1 O1 Co1 133.1(2) . . ?
C44 O4 Co2 103.5(2) . 7_565 ?
Co1 O5 H5A 109.5 . . ?
Co1 O5 H5B 109.5 . . ?
H5A O5 H5B 109.5 . . ?

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
O1 C1 C2 C7 -174.6(3) . . . . ?
O2 C1 C2 C7 3.7(4) . . . . ?
O1 C1 C2 C3 13.1(5) . . . . ?
O2 C1 C2 C3 -168.6(3) . . . . ?
C7 C2 C3 C4 -2.9(5) . . . . ?
C1 C2 C3 C4 169.3(3) . . . . ?
C2 C3 C4 C5 2.3(6) . . . . ?
C3 C4 C5 C6 -2.0(6) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
C4 C5 C6 C44 168.6(3) . . . . ?
C3 C2 C7 C6 3.2(5) . . . . ?
C1 C2 C7 C6 -169.7(3) . . . . ?
C5 C6 C7 C2 -2.9(5) . . . . ?
C44 C6 C7 C2 -167.6(3) . . . . ?
N1 C8 C9 C10 -1.5(5) . . . . ?
C8 C9 C10 C9 0.7(2) . . . 2_655 ?
C8 C9 C10 C11 -179.3(2) . . . . ?
C9 C10 C11 C12 -32.1(2) . . . . ?
C9 C10 C11 C12 147.9(2) 2_655 . . . ?
C9 C10 C11 C12 147.9(2) . . . 2_655 ?
C9 C10 C11 C12 -32.1(2) 2_655 . . 2_655 ?
C12 C11 C12 C13 1.8(3) 2_655 . . . ?
C10 C11 C12 C13 -178.2(3) . . . . ?
C11 C12 C13 C14 -3.6(5) . . . . ?
C12 C13 C14 C13 1.8(3) . . . 2_655 ?
C12 C13 C14 N5 -178.2(3) . . . . ?
C20 C15 C16 C17 7.0(5) . . . . ?
N5 C15 C16 C17 -179.8(3) . . . . ?
C15 C16 C17 C18 -13.7(6) . . . . ?
C16 C17 C18 C19 13.0(5) . . . . ?
C16 C17 C18 C23 -168.0(3) . . . . ?
C17 C18 C19 C20 -6.8(5) . . . . ?
C23 C18 C19 C20 174.2(3) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
N5 C15 C20 C19 -174.1(3) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
N2 C21 C22 C23 1.7(5) . . . . ?
C21 C22 C23 C24 -7.1(5) . . . . ?
C21 C22 C23 C18 168.9(3) . . . . ?
C19 C18 C23 C22 -157.9(3) . . . . ?
C17 C18 C23 C22 23.2(5) . . . . ?
C19 C18 C23 C24 17.9(5) . . . . ?
C17 C18 C23 C24 -161.1(3) . . . . ?
C22 C23 C24 C25 7.5(4) . . . . ?
C18 C23 C24 C25 -168.6(3) . . . . ?
C23 C24 C25 N2 -2.6(5) . . . . ?
N3 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 2.6(5) . . . . ?
C26 C27 C28 C31 -169.3(3) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C31 C28 C29 C30 170.3(3) . . . . ?
C28 C29 C30 N3 -2.3(5) . . . . ?
C27 C28 C31 C36 -161.7(3) . . . . ?
C29 C28 C31 C36 27.2(5) . . . . ?
C27 C28 C31 C32 21.9(5) . . . . ?
C29 C28 C31 C32 -149.2(3) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
C28 C31 C32 C33 176.0(3) . . . . ?
C31 C32 C33 C34 -2.6(5) . . . . ?
C32 C33 C34 C35 7.3(5) . . . . ?
C32 C33 C34 N6 -171.7(3) . . . . ?
C33 C34 C35 C36 -9.0(6) . . . . ?
N6 C34 C35 C36 169.9(3) . . . . ?
C34 C35 C36 C31 5.6(5) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C28 C31 C36 C35 -177.3(3) . . . . ?
C38 C37 C38 C39 0.6(2) 2_565 . . . ?
N6 C37 C38 C39 -179.4(2) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C38 C39 C40 C39 0.6(2) . . . 2_565 ?
C38 C39 C40 C41 -179.4(2) . . . . ?
C39 C40 C41 C42 45.8(2) 2_565 . . 2_565 ?
C39 C40 C41 C42 -134.2(2) . . . 2_565 ?
C39 C40 C41 C42 -134.2(2) 2_565 . . . ?
C39 C40 C41 C42 45.8(2) . . . . ?
C40 C41 C42 C43 179.6(2) . . . . ?
C42 C41 C42 C43 -0.4(2) 2_565 . . . ?
C41 C42 C43 N4 0.8(5) . . . . ?
C7 C6 C44 O3 -10.5(6) . . . . ?
C5 C6 C44 O3 -175.8(3) . . . . ?
C7 C6 C44 O4 171.4(3) . . . . ?
C5 C6 C44 O4 6.2(5) . . . . ?
C9 C8 N1 C8 0.8(2) . . . 2_655 ?
C9 C8 N1 Co1 -179.2(2) . . . . ?
O5 Co1 N1 C8 60(28) . . . . ?
O1 Co1 N1 C8 9.59(17) . . . . ?
O1 Co1 N1 C8 -170.41(17) 2_655 . . . ?
N3 Co1 N1 C8 -80.89(18) . . . . ?
N3 Co1 N1 C8 99.10(18) 2_655 . . . ?
O5 Co1 N1 C8 -120(22) . . . 2_655 ?
O1 Co1 N1 C8 -170.41(17) . . . 2_655 ?
O1 Co1 N1 C8 9.59(17) 2_655 . . 2_655 ?
N3 Co1 N1 C8 99.10(18) . . . 2_655 ?
N3 Co1 N1 C8 -80.90(18) 2_655 . . 2_655 ?
C22 C21 N2 C25 3.8(4) . . . . ?
C22 C21 N2 Co2 -164.6(2) . . . . ?
C24 C25 N2 C21 -3.3(4) . . . . ?
C24 C25 N2 Co2 165.5(2) . . . . ?
O4 Co2 N2 C21 -111.0(2) 7_566 . . . ?
O4 Co2 N2 C21 -38.6(2) 8_856 . . . ?
N2 Co2 N2 C21 -74.8(3) 2_765 . . . ?
N4 Co2 N2 C21 105.2(2) 1_655 . . . ?
O4 Co2 N2 C25 81.0(2) 7_566 . . . ?
O4 Co2 N2 C25 153.3(2) 8_856 . . . ?
N2 Co2 N2 C25 117.2(2) 2_765 . . . ?
N4 Co2 N2 C25 -62.8(2) 1_655 . . . ?
C27 C26 N3 C30 -4.0(4) . . . . ?
C27 C26 N3 Co1 164.9(2) . . . . ?
C29 C30 N3 C26 5.0(4) . . . . ?
C29 C30 N3 Co1 -163.5(2) . . . . ?
O5 Co1 N3 C26 125.2(2) . . . . ?
O1 Co1 N3 C26 -147.4(2) . . . . ?
O1 Co1 N3 C26 37.8(2) 2_655 . . . ?
N3 Co1 N3 C26 -54.9(2) 2_655 . . . ?
N1 Co1 N3 C26 -54.8(2) . . . . ?
O5 Co1 N3 C30 -67.0(2) . . . . ?
O1 Co1 N3 C30 20.4(2) . . . . ?
O1 Co1 N3 C30 -154.4(2) 2_655 . . . ?
N3 Co1 N3 C30 112.9(2) 2_655 . . . ?
N1 Co1 N3 C30 113.0(2) . . . . ?
C42 C43 N4 C43 -0.4(2) . . . 2_565 ?
C42 C43 N4 Co2 179.6(2) . . . 1_455 ?
C20 C15 N5 C15 -135.5(4) . . . 2_655 ?
C16 C15 N5 C15 51.5(3) . . . 2_655 ?
C20 C15 N5 C14 44.5(4) . . . . ?
C16 C15 N5 C14 -128.5(3) . . . . ?
C13 C14 N5 C15 28.3(3) 2_655 . . 2_655 ?
C13 C14 N5 C15 -151.7(3) . . . 2_655 ?
C13 C14 N5 C15 -151.7(3) 2_655 . . . ?
C13 C14 N5 C15 28.3(3) . . . . ?
C35 C34 N6 C34 30.4(3) . . . 2_565 ?
C33 C34 N6 C34 -150.6(4) . . . 2_565 ?
C35 C34 N6 C37 -149.6(3) . . . . ?
C33 C34 N6 C37 29.4(4) . . . . ?
C38 C37 N6 C34 -107.9(2) 2_565 . . 2_565 ?
C38 C37 N6 C34 72.1(2) . . . 2_565 ?
C38 C37 N6 C34 72.1(2) 2_565 . . . ?
C38 C37 N6 C34 -107.9(2) . . . . ?
O2 C1 O1 Co1 10.0(6) . . . . ?
C2 C1 O1 Co1 -172.11(19) . . . . ?
O5 Co1 O1 C1 -6.6(3) . . . . ?
O1 Co1 O1 C1 -6.6(3) 2_655 . . . ?
N3 Co1 O1 C1 -97.1(3) . . . . ?
N3 Co1 O1 C1 83.9(3) 2_655 . . . ?
N1 Co1 O1 C1 173.4(3) . . . . ?
O3 C44 O4 Co2 -9.7(3) . . . 7_565 ?
C6 C44 O4 Co2 168.5(2) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 1000813'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20130924d

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C33 H26 Cu N6 O7, 0.15(H4 O2), 0.5(H1.20 O0.60), 1.4(H2 O)'
_chemical_formula_sum            'C33 H30 Cu N6 O9'
_chemical_formula_weight         718.17

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'
Cu Cu 0.3201 1.2651 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   17.676(4)
_cell_length_b                   8.814(3)
_cell_length_c                   24.121(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.010(4)
_cell_angle_gamma                90.00
_cell_volume                     3752.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    5809
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.69

_exptl_crystal_description       solid
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8516
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33332
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.69
_reflns_number_total             8683
_reflns_number_gt                5809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8683
_refine_ls_number_parameters     457
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.24166(15) 0.6294(3) 0.64086(11) 0.0313(6) Uani 1 1 d . . .
C2 C 0.19610(15) 0.7577(3) 0.64275(11) 0.0289(6) Uani 1 1 d . . .
H2 H 0.1630 0.7687 0.6712 0.035 Uiso 1 1 calc R . .
C3 C 0.19982(15) 0.8672(3) 0.60311(10) 0.0294(6) Uani 1 1 d . . .
H3 H 0.1688 0.9523 0.6045 0.035 Uiso 1 1 calc R . .
C4 C 0.24927(15) 0.8531(3) 0.56077(11) 0.0335(6) Uani 1 1 d . . .
C5 C 0.29561(15) 0.7260(3) 0.55842(12) 0.0340(6) Uani 1 1 d . . .
H5 H 0.3292 0.7166 0.5302 0.041 Uiso 1 1 calc R . .
C6 C 0.29151(15) 0.6130(3) 0.59846(11) 0.0332(6) Uani 1 1 d . . .
H6 H 0.3219 0.5271 0.5969 0.040 Uiso 1 1 calc R . .
C7 C 0.25220(14) 1.2412(3) 0.49471(10) 0.0318(6) Uani 1 1 d D . .
H7 H 0.2495 1.3414 0.5065 0.038 Uiso 1 1 d R . .
C8 C 0.25034(14) 1.1244(3) 0.53361(10) 0.0326(6) Uani 1 1 d D . .
H8 H 0.2467 1.1471 0.5710 0.039 Uiso 1 1 calc R . .
C9 C 0.25398(15) 0.9736(3) 0.51645(11) 0.0321(6) Uani 1 1 d D . .
C10 C 0.26008(14) 0.9412(3) 0.46013(11) 0.0300(6) Uani 1 1 d . . .
H10 H 0.2629 0.8413 0.4480 0.036 Uiso 1 1 calc R . .
C11 C 0.26184(15) 1.0598(3) 0.42281(12) 0.0320(6) Uani 1 1 d . . .
H11 H 0.2655 1.0385 0.3853 0.038 Uiso 1 1 calc R . .
C12 C 0.31424(15) 0.4684(3) 0.70992(11) 0.0298(6) Uani 1 1 d . . .
C13 C 0.34698(15) 0.3340(3) 0.69313(11) 0.0278(6) Uani 1 1 d . . .
H13 H 0.3226 0.2746 0.6658 0.033 Uiso 1 1 calc R . .
C14 C 0.41634(14) 0.2887(3) 0.71747(11) 0.0284(6) Uani 1 1 d . . .
H14 H 0.4385 0.1989 0.7062 0.034 Uiso 1 1 calc R . .
C15 C 0.45299(14) 0.3770(3) 0.75867(11) 0.0295(6) Uani 1 1 d . . .
C16 C 0.42030(14) 0.5106(3) 0.77519(11) 0.0289(6) Uani 1 1 d . . .
H16 H 0.4449 0.5706 0.8022 0.035 Uiso 1 1 calc R . .
C17 C 0.35027(15) 0.5554(3) 0.75130(11) 0.0334(6) Uani 1 1 d . . .
H17 H 0.3276 0.6441 0.7632 0.040 Uiso 1 1 calc R . .
C18 C 0.64788(15) 0.2001(3) 0.78079(11) 0.0304(6) Uani 1 1 d . . .
H18 H 0.6842 0.1529 0.7602 0.036 Uiso 1 1 calc R . .
C19 C 0.58133(14) 0.2527(3) 0.75420(11) 0.0305(6) Uani 1 1 d . . .
H19 H 0.5736 0.2420 0.7160 0.037 Uiso 1 1 calc R . .
C20 C 0.52641(14) 0.3211(3) 0.78485(10) 0.0268(6) Uani 1 1 d . . .
C21 C 0.53969(16) 0.3389(3) 0.84180(11) 0.0322(6) Uani 1 1 d . . .
H21 H 0.5036 0.3867 0.8624 0.039 Uiso 1 1 calc R . .
C22 C 0.60621(16) 0.2860(3) 0.86835(12) 0.0369(7) Uani 1 1 d . . .
H22 H 0.6141 0.2967 0.9066 0.044 Uiso 1 1 calc R . .
C23 C 0.67111(13) 1.0245(3) 0.21238(10) 0.0282(6) Uani 1 1 d D . .
C24 C 0.60232(13) 1.0334(3) 0.18156(12) 0.0325(6) Uani 1 1 d D . .
H24 H 0.5996 1.0082 0.1441 0.039 Uiso 1 1 calc R . .
C25 C 0.53793(15) 1.0803(3) 0.20718(11) 0.0299(6) Uani 1 1 d . . .
H25 H 0.4922 1.0877 0.1864 0.036 Uiso 1 1 calc R . .
C26 C 0.54044(14) 1.1163(3) 0.26316(11) 0.0286(5) Uani 1 1 d . . .
C27 C 0.60866(13) 1.1067(3) 0.29400(10) 0.0266(5) Uani 1 1 d . . .
H27 H 0.6108 1.1308 0.3316 0.032 Uiso 1 1 calc R . .
C28 C 0.67420(14) 1.0610(3) 0.26879(10) 0.0282(6) Uani 1 1 d D . .
H28 H 0.7199 1.0548 0.2896 0.034 Uiso 1 1 calc R . .
C29 C 0.34761(13) 1.2907(3) 0.28118(10) 0.0308(6) Uani 1 1 d D . .
H29 H 0.3075 1.3287 0.2588 0.037 Uiso 1 1 calc R . .
C30 C 0.41207(13) 1.2366(3) 0.25674(11) 0.0294(6) Uani 1 1 d D . .
H30 H 0.4147 1.2392 0.2184 0.035 Uiso 1 1 calc R . .
C31 C 0.47238(15) 1.1789(3) 0.28947(11) 0.0297(6) Uani 1 1 d . . .
C32 C 0.46768(15) 1.1755(3) 0.34654(11) 0.0338(6) Uani 1 1 d D . .
H32 H 0.5076 1.1364 0.3688 0.041 Uiso 1 1 calc R . .
C33 C 0.40327(13) 1.2306(3) 0.37084(11) 0.0315(6) Uani 1 1 d D . .
H33 H 0.4010 1.2286 0.4093 0.038 Uiso 1 1 calc R . .
Cu1 Cu 0.254327(16) 1.38929(4) 0.381260(12) 0.02383(10) Uani 1 1 d . . .
N1 N 0.24219(11) 0.5149(2) 0.68526(9) 0.0302(5) Uani 1 1 d . . .
N2 N 0.25827(11) 1.2104(2) 0.43988(8) 0.0243(5) Uani 1 1 d . . .
N3 N 0.66080(11) 0.2172(2) 0.83747(8) 0.0246(5) Uani 1 1 d . . .
N4 N 0.34242(11) 1.2886(2) 0.33861(8) 0.0234(4) Uani 1 1 d . . .
N5 N 0.13314(14) 1.5953(3) 0.41679(10) 0.0403(6) Uani 1 1 d . . .
N6 N 0.37844(14) 1.5886(3) 0.40447(10) 0.0426(6) Uani 1 1 d . . .
O1 O 0.17675(9) 1.48531(19) 0.42940(7) 0.0253(4) Uani 1 1 d . . .
O2 O 0.08077(12) 1.6311(2) 0.44709(9) 0.0440(5) Uani 1 1 d . . .
O3 O 0.13841(11) 1.6619(2) 0.37117(7) 0.0336(4) Uani 1 1 d . . .
O4 O 0.33823(9) 1.4972(2) 0.42975(7) 0.0257(4) Uani 1 1 d . . .
O5 O 0.35150(12) 1.6535(2) 0.36246(8) 0.0441(5) Uani 1 1 d . . .
O6 O 0.44627(12) 1.6119(2) 0.42142(9) 0.0451(5) Uani 1 1 d . . .
O1W O 0.24859(9) 1.56355(19) 0.32301(7) 0.0250(4) Uani 1 1 d . . .
H1W2 H 0.2627 1.6579 0.3405 0.038 Uiso 1 1 d R . .
H1W3 H 0.1978 1.5710 0.3071 0.038 Uiso 1 1 d R . .
O2W O 0.9849(3) 0.9431(6) 0.5025(3) 0.0309(14) Uani 0.30 1 d P . .
H2WD H 0.9397 0.9239 0.5109 0.037 Uiso 0.30 1 d PR . .
H2WC H 1.0057 0.8621 0.4918 0.046 Uiso 0.30 1 d PR . .
O3W O 0.0000 0.0000 0.0000 0.0546(15) Uani 0.60 2 d SP . .
H3WD H 0.0376 0.0360 0.0192 0.066 Uiso 0.30 1 d PR . .
H3WC H -0.0361 0.0638 -0.0011 0.082 Uiso 0.30 1 d PR . .
O4W O 0.6359(3) 0.2014(6) 0.0890(2) 0.0439(13) Uani 0.40 1 d P . .
H4WD H 0.5888 0.1864 0.0825 0.053 Uiso 0.40 1 d PR . .
H4WA H 0.6605 0.1597 0.0638 0.053 Uiso 0.40 1 d PR . .
O5W O 0.98185(12) 0.3819(2) 0.05737(9) 0.0452(5) Uani 1 1 d . . .
H5WA H 1.0076 0.3662 0.0876 0.068 Uiso 1 1 d R . .
H5WB H 0.9994 0.3283 0.0317 0.068 Uiso 1 1 d R . .


_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 1.390(4) . ?
C1 C6 1.392(4) . ?
C1 N1 1.471(3) . ?
C2 C3 1.363(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C9 1.512(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.360(3) . ?
C7 C8 1.395(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(4) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.392(4) . ?
C11 H11 0.9300 . ?
C12 C17 1.387(4) . ?
C12 C13 1.388(4) . ?
C12 N1 1.436(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(4) . ?
C15 C20 1.497(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.382(3) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(4) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C22 N3 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(3) . ?
C23 C28 1.396(3) . ?
C23 N1 1.488(3) 4_675 ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(4) . ?
C26 C31 1.495(4) . ?
C27 C28 1.396(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.393(3) . ?
C29 C30 1.394(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(4) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9300 . ?
C33 N4 1.391(3) . ?
C33 H33 0.9300 . ?
Cu1 O1 2.0279(19) . ?
Cu1 O4 2.0712(16) . ?
Cu1 O1W 2.0804(16) . ?
Cu1 N4 2.107(2) . ?
Cu1 N2 2.1165(19) . ?
Cu1 N3 2.1324(19) 4_575 ?
N1 C23 1.488(3) 4_576 ?
N3 Cu1 2.1323(19) 4_676 ?
N5 O2 1.250(3) . ?
N5 O3 1.255(3) . ?
N5 O1 1.266(3) . ?
N6 O5 1.237(3) . ?
N6 O4 1.253(3) . ?
N6 O6 1.263(3) . ?
O1W H1W2 0.9599 . ?
O1W H1W3 0.9600 . ?
O2W O2W 1.147(11) 3_776 ?
O2W H2WD 0.8500 . ?
O2W H2WC 0.8500 . ?
O3W H3WD 0.8500 . ?
O3W H3WC 0.8499 . ?
O4W H4WD 0.8500 . ?
O4W H4WA 0.8501 . ?
O5W H5WA 0.8501 . ?
O5W H5WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.9(2) . . ?
C2 C1 N1 121.0(2) . . ?
C6 C1 N1 118.9(2) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 C9 121.3(2) . . ?
C5 C4 C9 118.8(2) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
N2 C7 C8 120.9(3) . . ?
N2 C7 H7 119.6 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C4 123.6(2) . . ?
C8 C9 C4 117.0(2) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 N2 121.7(3) . . ?
C10 C11 H11 119.1 . . ?
N2 C11 H11 119.1 . . ?
C17 C12 C13 119.9(2) . . ?
C17 C12 N1 120.3(2) . . ?
C13 C12 N1 119.8(2) . . ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 C20 121.8(2) . . ?
C14 C15 C20 118.5(2) . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.3(2) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C19 120.8(2) . . ?
N3 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 C15 122.2(2) . . ?
C21 C20 C15 118.5(2) . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N3 C22 C21 119.6(2) . . ?
N3 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C24 C23 C28 119.7(2) . . ?
C24 C23 N1 120.8(2) . 4_675 ?
C28 C23 N1 119.4(2) . 4_675 ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.5(2) . . ?
C25 C26 C31 120.9(2) . . ?
C27 C26 C31 119.4(2) . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N4 C29 C30 120.9(2) . . ?
N4 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.3(2) . . ?
C32 C31 C26 120.4(2) . . ?
C30 C31 C26 120.3(2) . . ?
C31 C32 C33 120.2(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
N4 C33 C32 121.2(2) . . ?
N4 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
O1 Cu1 O4 88.32(7) . . ?
O1 Cu1 O1W 93.91(7) . . ?
O4 Cu1 O1W 92.89(7) . . ?
O1 Cu1 N4 174.12(7) . . ?
O4 Cu1 N4 86.76(7) . . ?
O1W Cu1 N4 89.55(7) . . ?
O1 Cu1 N2 85.86(8) . . ?
O4 Cu1 N2 88.13(7) . . ?
O1W Cu1 N2 178.95(7) . . ?
N4 Cu1 N2 90.76(8) . . ?
O1 Cu1 N3 86.41(7) . 4_575 ?
O4 Cu1 N3 174.53(8) . 4_575 ?
O1W Cu1 N3 88.93(7) . 4_575 ?
N4 Cu1 N3 98.42(8) . 4_575 ?
N2 Cu1 N3 90.03(8) . 4_575 ?
C12 N1 C1 117.9(2) . . ?
C12 N1 C23 120.2(2) . 4_576 ?
C1 N1 C23 120.45(19) . 4_576 ?
C7 N2 C11 119.0(2) . . ?
C7 N2 Cu1 119.98(17) . . ?
C11 N2 Cu1 120.86(16) . . ?
C18 N3 C22 119.6(2) . . ?
C18 N3 Cu1 121.70(18) . 4_676 ?
C22 N3 Cu1 117.97(16) . 4_676 ?
C33 N4 C29 118.1(2) . . ?
C33 N4 Cu1 116.84(15) . . ?
C29 N4 Cu1 124.68(15) . . ?
O2 N5 O3 119.1(2) . . ?
O2 N5 O1 120.9(2) . . ?
O3 N5 O1 119.8(2) . . ?
O5 N6 O4 119.5(2) . . ?
O5 N6 O6 120.5(2) . . ?
O4 N6 O6 120.0(2) . . ?
N5 O1 Cu1 127.13(16) . . ?
N6 O4 Cu1 115.33(16) . . ?
Cu1 O1W H1W2 109.9 . . ?
Cu1 O1W H1W3 109.4 . . ?
H1W2 O1W H1W3 109.5 . . ?
O2W O2W H2WD 130.4 3_776 . ?
O2W O2W H2WC 119.3 3_776 . ?
H2WD O2W H2WC 109.5 . . ?
H3WD O3W H3WC 109.5 . . ?
H4WD O4W H4WA 109.5 . . ?
H5WA O5W H5WB 109.5 . . ?

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 0.3(4) . . . . ?
N1 C1 C2 C3 175.9(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C3 C4 C9 179.9(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C9 C4 C5 C6 -179.3(3) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
N1 C1 C6 C5 -175.3(2) . . . . ?
N2 C7 C8 C9 -0.6(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C7 C8 C9 C4 -178.2(2) . . . . ?
C3 C4 C9 C10 -138.4(3) . . . . ?
C5 C4 C9 C10 41.4(4) . . . . ?
C3 C4 C9 C8 40.3(4) . . . . ?
C5 C4 C9 C8 -139.9(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C4 C9 C10 C11 178.2(2) . . . . ?
C9 C10 C11 N2 0.5(4) . . . . ?
C17 C12 C13 C14 -0.9(4) . . . . ?
N1 C12 C13 C14 -179.4(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C13 C14 C15 C20 178.1(2) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C20 C15 C16 C17 -177.3(2) . . . . ?
C13 C12 C17 C16 1.7(4) . . . . ?
N1 C12 C17 C16 -179.9(2) . . . . ?
C15 C16 C17 C12 -1.7(4) . . . . ?
N3 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C20 C15 -178.7(2) . . . . ?
C16 C15 C20 C19 -141.0(3) . . . . ?
C14 C15 C20 C19 40.6(4) . . . . ?
C16 C15 C20 C21 38.9(4) . . . . ?
C14 C15 C20 C21 -139.5(3) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C15 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 N3 1.3(4) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
N1 C23 C24 C25 -175.7(2) 4_675 . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C24 C25 C26 C31 174.9(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C31 C26 C27 C28 -174.4(2) . . . . ?
C26 C27 C28 C23 -0.1(4) . . . . ?
C24 C23 C28 C27 -0.3(4) . . . . ?
N1 C23 C28 C27 176.3(2) 4_675 . . . ?
N4 C29 C30 C31 0.3(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C29 C30 C31 C26 178.0(2) . . . . ?
C25 C26 C31 C32 162.1(3) . . . . ?
C27 C26 C31 C32 -23.6(4) . . . . ?
C25 C26 C31 C30 -15.8(4) . . . . ?
C27 C26 C31 C30 158.5(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C26 C31 C32 C33 -178.4(3) . . . . ?
C31 C32 C33 N4 0.5(4) . . . . ?
C17 C12 N1 C1 82.0(3) . . . . ?
C13 C12 N1 C1 -99.6(3) . . . . ?
C17 C12 N1 C23 -84.3(3) . . . 4_576 ?
C13 C12 N1 C23 94.1(3) . . . 4_576 ?
C2 C1 N1 C12 -129.3(3) . . . . ?
C6 C1 N1 C12 46.4(3) . . . . ?
C2 C1 N1 C23 37.0(4) . . . 4_576 ?
C6 C1 N1 C23 -147.4(2) . . . 4_576 ?
C8 C7 N2 C11 0.7(4) . . . . ?
C8 C7 N2 Cu1 176.33(18) . . . . ?
C10 C11 N2 C7 -0.6(4) . . . . ?
C10 C11 N2 Cu1 -176.23(19) . . . . ?
O1 Cu1 N2 C7 -36.52(18) . . . . ?
O4 Cu1 N2 C7 51.94(18) . . . . ?
O1W Cu1 N2 C7 -114(5) . . . . ?
N4 Cu1 N2 C7 138.67(18) . . . . ?
N3 Cu1 N2 C7 -122.91(18) 4_575 . . . ?
O1 Cu1 N2 C11 139.06(18) . . . . ?
O4 Cu1 N2 C11 -132.48(18) . . . . ?
O1W Cu1 N2 C11 62(5) . . . . ?
N4 Cu1 N2 C11 -45.75(18) . . . . ?
N3 Cu1 N2 C11 52.67(18) 4_575 . . . ?
C19 C18 N3 C22 0.8(4) . . . . ?
C19 C18 N3 Cu1 171.08(19) . . . 4_676 ?
C21 C22 N3 C18 -0.9(4) . . . . ?
C21 C22 N3 Cu1 -171.5(2) . . . 4_676 ?
C32 C33 N4 C29 -0.2(4) . . . . ?
C32 C33 N4 Cu1 -173.5(2) . . . . ?
C30 C29 N4 C33 -0.2(4) . . . . ?
C30 C29 N4 Cu1 172.56(19) . . . . ?
O1 Cu1 N4 C33 11.7(8) . . . . ?
O4 Cu1 N4 C33 44.90(18) . . . . ?
O1W Cu1 N4 C33 137.81(18) . . . . ?
N2 Cu1 N4 C33 -43.19(18) . . . . ?
N3 Cu1 N4 C33 -133.33(18) 4_575 . . . ?
O1 Cu1 N4 C29 -161.2(6) . . . . ?
O4 Cu1 N4 C29 -128.0(2) . . . . ?
O1W Cu1 N4 C29 -35.0(2) . . . . ?
N2 Cu1 N4 C29 144.0(2) . . . . ?
N3 Cu1 N4 C29 53.8(2) 4_575 . . . ?
O2 N5 O1 Cu1 170.28(18) . . . . ?
O3 N5 O1 Cu1 -4.0(4) . . . . ?
O4 Cu1 O1 N5 105.3(2) . . . . ?
O1W Cu1 O1 N5 12.6(2) . . . . ?
N4 Cu1 O1 N5 138.5(7) . . . . ?
N2 Cu1 O1 N5 -166.4(2) . . . . ?
N3 Cu1 O1 N5 -76.1(2) 4_575 . . . ?
O5 N6 O4 Cu1 28.1(3) . . . . ?
O6 N6 O4 Cu1 -150.8(2) . . . . ?
O1 Cu1 O4 N6 -119.20(18) . . . . ?
O1W Cu1 O4 N6 -25.37(18) . . . . ?
N4 Cu1 O4 N6 64.01(18) . . . . ?
N2 Cu1 O4 N6 154.88(18) . . . . ?
N3 Cu1 O4 N6 -134.8(7) 4_575 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 1000814'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H90 N10 O47 Zn6'
_chemical_formula_weight         2744.18

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1690(9)
_cell_length_b                   15.4530(9)
_cell_length_c                   16.4504(8)
_cell_angle_alpha                67.469(2)
_cell_angle_beta                 80.559(2)
_cell_angle_gamma                61.982(7)
_cell_volume                     3143.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5809
_cell_measurement_theta_min      1.39
_cell_measurement_theta_max      27.69

_exptl_crystal_description       solid
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7269
_exptl_absorpt_correction_T_max  0.7756
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23838
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11058
_reflns_number_gt                7894
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0963P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11058
_refine_ls_number_parameters     868
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3824(2) 0.6561(2) 0.5792(2) 0.0311(8) Uani 1 1 d D . .
C2 C 0.4665(2) 0.6379(2) 0.6219(2) 0.0316(9) Uani 1 1 d D . .
H2 H 0.4598 0.6435 0.6771 0.038 Uiso 1 1 calc R . .
C3 C 0.5594(2) 0.6116(2) 0.5819(2) 0.0313(9) Uani 1 1 d D . .
H3 H 0.6139 0.5982 0.6119 0.038 Uiso 1 1 calc R . .
C4 C 0.5733(2) 0.6045(2) 0.4977(2) 0.0278(8) Uani 1 1 d D . .
C5 C 0.4881(2) 0.6255(2) 0.4546(2) 0.0280(8) Uani 1 1 d D . .
H5 H 0.4944 0.6238 0.3979 0.034 Uiso 1 1 calc R . .
C6 C 0.3942(2) 0.6488(2) 0.4949(2) 0.0292(8) Uani 1 1 d D . .
H6 H 0.3404 0.6592 0.4660 0.035 Uiso 1 1 calc R . .
C7 C 0.8567(2) 0.4815(2) 0.4709(2) 0.0294(8) Uani 1 1 d D . .
H7 H 0.9137 0.4357 0.5064 0.035 Uiso 1 1 calc R . .
C8 C 0.7613(2) 0.5056(2) 0.5107(2) 0.0282(8) Uani 1 1 d D . .
H8 H 0.7562 0.4759 0.5712 0.034 Uiso 1 1 calc R . .
C9 C 0.6727(2) 0.5769(2) 0.4556(2) 0.0278(8) Uani 1 1 d D . .
C10 C 0.6872(3) 0.6116(2) 0.3647(2) 0.0305(8) Uani 1 1 d D . .
H10 H 0.6321 0.6528 0.3264 0.037 Uiso 1 1 calc R . .
C11 C 0.7823(2) 0.5855(2) 0.3309(2) 0.0305(8) Uani 1 1 d D . .
H11 H 0.7888 0.6114 0.2702 0.037 Uiso 1 1 calc R . .
C12 C 0.1942(2) 0.7445(2) 0.5732(2) 0.0306(8) Uani 1 1 d DU . .
C13 C 0.1826(3) 0.8302(2) 0.5010(2) 0.0320(9) Uani 1 1 d DU . .
H13 H 0.2346 0.8489 0.4838 0.038 Uiso 1 1 calc R . .
C14 C 0.0918(2) 0.8913(2) 0.4514(2) 0.0313(8) Uani 1 1 d D . .
H14 H 0.0877 0.9455 0.3989 0.038 Uiso 1 1 calc R . .
C15 C 0.0066(2) 0.8720(2) 0.4802(2) 0.0273(8) Uani 1 1 d D . .
C16 C 0.0211(3) 0.7821(2) 0.5559(2) 0.0317(8) Uani 1 1 d D . .
H16 H -0.0319 0.7654 0.5761 0.038 Uiso 1 1 calc R . .
C17 C 0.1130(2) 0.7178(2) 0.6012(2) 0.0305(8) Uani 1 1 d D . .
H17 H 0.1212 0.6578 0.6495 0.037 Uiso 1 1 calc R . .
C18 C -0.1930(2) 1.0397(2) 0.2958(2) 0.0337(9) Uani 1 1 d D . .
H18 H -0.1965 1.0681 0.2347 0.040 Uiso 1 1 calc R . .
C19 C -0.1008(3) 0.9809(3) 0.3389(2) 0.0370(10) Uani 1 1 d D . .
H19 H -0.0433 0.9716 0.3058 0.044 Uiso 1 1 calc R . .
C20 C -0.0915(2) 0.9352(2) 0.4304(2) 0.0272(8) Uani 1 1 d D . .
C21 C -0.1805(2) 0.9510(2) 0.4785(2) 0.0319(8) Uani 1 1 d D . .
H21 H -0.1778 0.9215 0.5396 0.038 Uiso 1 1 calc R . .
C22 C -0.2724(3) 1.0113(2) 0.4338(2) 0.0307(8) Uani 1 1 d D . .
H22 H -0.3304 1.0212 0.4663 0.037 Uiso 1 1 calc R . .
C23 C 0.2861(2) 0.6232(2) 0.7165(2) 0.0294(8) Uani 1 1 d D . .
C24 C 0.2165(2) 0.6811(3) 0.7689(2) 0.0332(9) Uani 1 1 d D . .
H24 H 0.1748 0.7523 0.7436 0.040 Uiso 1 1 calc R . .
C25 C 0.2132(2) 0.6266(2) 0.8605(2) 0.0294(8) Uani 1 1 d D . .
H25 H 0.1668 0.6632 0.8944 0.035 Uiso 1 1 calc R . .
C26 C 0.2759(2) 0.5210(2) 0.9017(2) 0.0304(9) Uani 1 1 d D . .
C27 C 0.3456(2) 0.4686(2) 0.8475(2) 0.0314(8) Uani 1 1 d D . .
H27 H 0.3896 0.3982 0.8730 0.038 Uiso 1 1 calc R . .
C28 C 0.3507(2) 0.5202(2) 0.7544(2) 0.0283(8) Uani 1 1 d D . .
H28 H 0.3973 0.4837 0.7205 0.034 Uiso 1 1 calc R . .
C29 C 0.3277(2) 0.3083(3) 1.1312(2) 0.0327(9) Uani 1 1 d D . .
H29 H 0.3607 0.2357 1.1566 0.039 Uiso 1 1 calc R . .
C30 C 0.3240(3) 0.3583(3) 1.0385(2) 0.0338(9) Uani 1 1 d D . .
H30 H 0.3552 0.3177 1.0032 0.041 Uiso 1 1 calc R . .
C31 C 0.2748(2) 0.4665(2) 0.9994(2) 0.0317(9) Uani 1 1 d D . .
C32 C 0.2262(3) 0.5254(3) 1.0545(2) 0.0361(9) Uani 1 1 d D . .
H32 H 0.1912 0.5980 1.0310 0.043 Uiso 1 1 calc R . .
C33 C 0.2318(3) 0.4710(2) 1.1474(2) 0.0340(9) Uani 1 1 d D . .
H33 H 0.1992 0.5085 1.1848 0.041 Uiso 1 1 calc R . .
C34 C 1.2574(2) 0.2484(2) 0.4980(2) 0.0289(8) Uani 1 1 d D . .
C35 C 1.2160(2) 0.2418(2) 0.5810(2) 0.0271(8) Uani 1 1 d D . .
H35 H 1.1486 0.2844 0.5853 0.033 Uiso 1 1 calc R . .
C36 C 1.2744(2) 0.1718(2) 0.65884(19) 0.0263(8) Uani 1 1 d D . .
C37 C 1.3788(2) 0.1096(2) 0.6515(2) 0.0290(8) Uani 1 1 d D . .
C38 C 1.4187(2) 0.1124(2) 0.5683(2) 0.0268(8) Uani 1 1 d D . .
H38 H 1.4855 0.0677 0.5642 0.032 Uiso 1 1 calc R . .
C39 C 1.3601(2) 0.1817(2) 0.4889(2) 0.0272(8) Uani 1 1 d D . .
C40 C 1.1913(2) 0.3368(2) 0.4201(2) 0.0254(7) Uani 1 1 d . . .
C41 C 1.2241(2) 0.1718(2) 0.7447(2) 0.0301(9) Uani 1 1 d . . .
C42 C 1.4063(3) 0.1697(2) 0.4038(2) 0.0328(9) Uani 1 1 d . . .
C43 C 1.0521(2) 0.3979(3) 0.0593(2) 0.0314(9) Uani 1 1 d . . .
H43 H 1.0858 0.3301 0.0987 0.038 Uiso 1 1 calc R . .
C44 C 1.0003(2) 0.4812(2) 0.0913(2) 0.0292(8) Uani 1 1 d . . .
C45 C 0.9464(3) 0.5836(2) 0.0343(2) 0.0322(9) Uani 1 1 d . . .
C46 C 1.0088(2) 0.4552(2) 0.1883(2) 0.0304(9) Uani 1 1 d . . .
C47 C 0.8803(3) 0.6737(2) 0.0632(2) 0.0332(9) Uani 1 1 d U . .
C48 C 1.5829(2) 0.2886(2) 0.1306(2) 0.0307(8) Uani 1 1 d . . .
C49 C 1.5434(3) 0.3957(3) 0.0590(2) 0.0387(9) Uani 1 1 d U . .
C50 C 1.4781(2) 0.4787(2) 0.0893(2) 0.0338(9) Uani 1 1 d U . .
H50 H 1.4629 0.4642 0.1487 0.041 Uiso 1 1 calc R . .
C51 C 1.4353(3) 0.5849(2) 0.0291(2) 0.0311(8) Uani 1 1 d . . .
C52 C 1.3805(3) 0.6654(3) 0.0718(2) 0.0362(9) Uani 1 1 d . . .
C53 C 1.4445(2) 0.0359(3) 0.7328(2) 0.0321(9) Uani 1 1 d . . .
C54 C -0.0387(3) 0.1194(3) 0.1324(2) 0.0424(10) Uani 1 1 d . . .
H54A H -0.0315 0.1704 0.0791 0.064 Uiso 1 1 calc R . .
H54B H -0.0964 0.1536 0.1629 0.064 Uiso 1 1 calc R . .
H54C H -0.0464 0.0684 0.1185 0.064 Uiso 1 1 calc R . .
N5 N 0.0516(3) 0.0667(3) 0.1893(3) 0.0619(11) Uani 1 1 d . . .
C56 C 0.0734(3) 0.1198(3) 0.2386(2) 0.0442(11) Uani 1 1 d . . .
H56A H 0.1086 0.0687 0.2927 0.066 Uiso 1 1 calc RD . .
H56B H 0.0117 0.1717 0.2514 0.066 Uiso 1 1 calc R . .
H56C H 0.1136 0.1528 0.2030 0.066 Uiso 1 1 calc R . .
C57 C 0.1222(3) -0.0399(3) 0.1988(2) 0.0414(10) Uani 1 1 d . . .
C58 C 0.2159(3) -0.0957(3) 0.2538(2) 0.0403(10) Uani 1 1 d . . .
H58D H 0.2338 -0.0453 0.2573 0.060 Uiso 1 1 calc RD . .
H58E H 0.2690 -0.1414 0.2274 0.060 Uiso 1 1 calc R . .
H58F H 0.2047 -0.1362 0.3119 0.060 Uiso 1 1 calc R . .
N1 N 0.2875(2) 0.6781(2) 0.62361(18) 0.0314(7) Uani 1 1 d . . .
N2 N 0.8671(2) 0.5234(2) 0.38237(18) 0.0340(8) Uani 1 1 d D . .
N3 N -0.2807(2) 1.0563(2) 0.34406(18) 0.0366(8) Uani 1 1 d D . .
N4 N 0.2836(2) 0.3664(2) 1.18115(19) 0.0418(9) Uani 1 1 d D . .
H4A H 0.2882 0.3360 1.2374 0.050 Uiso 1 1 calc R . .
O1 O 1.09851(17) 0.36601(17) 0.43118(15) 0.0342(6) Uani 1 1 d . . .
O2 O 1.22613(17) 0.38173(16) 0.35236(15) 0.0313(6) Uani 1 1 d . . .
O3 O 1.13073(17) 0.21654(16) 0.75086(14) 0.0325(6) Uani 1 1 d . . .
O4 O 1.28048(18) 0.11874(17) 0.81298(15) 0.0361(6) Uani 1 1 d . . .
O5 O 1.45515(17) -0.05527(19) 0.76422(15) 0.0378(7) Uani 1 1 d . . .
H5A H 1.4934 -0.0882 0.8094 0.057 Uiso 1 1 d R . .
O6 O 1.49595(17) 0.06574(17) 0.75795(15) 0.0338(6) Uani 1 1 d . . .
O7 O 1.49681(17) 0.15338(16) 0.39806(14) 0.0319(6) Uani 1 1 d . . .
O8 O 1.35647(17) 0.17696(17) 0.34654(16) 0.0352(6) Uani 1 1 d . . .
O9 O 0.99980(17) 0.52965(17) 0.20821(15) 0.0337(6) Uani 1 1 d . . .
O10 O 1.02634(17) 0.36799(18) 0.24381(16) 0.0389(7) Uani 1 1 d . . .
O11 O 0.80267(17) 0.67813(17) 0.10546(15) 0.0345(6) Uani 1 1 d D . .
O12 O 0.90426(17) 0.74718(17) 0.04158(15) 0.0371(7) Uani 1 1 d U . .
O13 O 1.53469(18) 0.27796(18) 0.20156(16) 0.0388(7) Uani 1 1 d . . .
O14 O 1.65930(17) 0.21231(17) 0.11642(15) 0.0352(6) Uani 1 1 d . . .
O15 O 1.42083(18) 0.65436(17) 0.13895(16) 0.0391(6) Uani 1 1 d . . .
O16 O 1.30260(18) 0.74335(18) 0.03462(16) 0.0384(6) Uani 1 1 d . . .
O17 O 0.1057(2) -0.08591(19) 0.15857(18) 0.0510(8) Uani 1 1 d . . .
O1W O 1.02883(17) 0.61557(16) 0.33609(15) 0.0342(6) Uani 1 1 d . . .
H1X H 1.0282 0.6611 0.2766 0.041 Uiso 1 1 d R . .
H1Y H 1.0916 0.5894 0.3641 0.041 Uiso 1 1 d R . .
O2W O 0.88875(18) 0.94882(18) 0.06447(16) 0.0381(6) Uani 1 1 d . . .
H2X H 0.8590 1.0135 0.0160 0.046 Uiso 1 1 d R . .
H2Y H 0.9570 0.9094 0.0516 0.046 Uiso 1 1 d R . .
O3W O 0.71280(19) 0.96539(17) -0.01275(15) 0.0386(7) Uani 1 1 d . . .
H3X H 0.7272 0.9390 -0.0600 0.046 Uiso 1 1 d R . .
H3Y H 0.6474 0.9748 0.0089 0.046 Uiso 1 1 d R . .
O4W O 0.8450(3) 0.1360(3) 0.0475(3) 0.0369(13) Uani 0.50 1 d PD . .
H4WA H 0.7889(12) 0.162(4) 0.0704(16) 0.055 Uiso 0.50 1 d PD . .
H4WB H 0.849(2) 0.1741(17) -0.0039(11) 0.055 Uiso 0.50 1 d PD . .
O5W O 0.0523(4) 0.7926(4) 0.0968(3) 0.0496(16) Uani 0.50 1 d PD . .
H5WA H 0.0646(15) 0.7541(14) 0.0582(12) 0.074 Uiso 0.50 1 d PD . .
H5WB H 0.0219(15) 0.7484(16) 0.1360(12) 0.074 Uiso 0.50 1 d PD . .
O6W O 0.2034(3) 0.1773(3) 0.2736(3) 0.0342(11) Uani 0.50 1 d PD . .
H6WA H 0.219(2) 0.148(3) 0.3276(10) 0.051 Uiso 0.50 1 d PD . .
H6WB H 0.2356(17) 0.211(2) 0.2448(15) 0.051 Uiso 0.50 1 d PD . .
O7W O 0.8163(4) 0.3341(4) 0.7343(3) 0.0471(15) Uani 0.50 1 d PD . .
H7WA H 0.8231(12) 0.3514(13) 0.7800(11) 0.071 Uiso 0.50 1 d PD . .
H7WB H 0.857(3) 0.2641(13) 0.762(2) 0.071 Uiso 0.50 1 d PD . .
O8W O 0.6572(4) 0.9070(4) 0.8754(3) 0.0431(14) Uani 0.50 1 d PD . .
H8WA H 0.5927(10) 0.9533(19) 0.8822(13) 0.065 Uiso 0.50 1 d PD . .
H8WB H 0.6436(13) 0.9193(14) 0.8176(11) 0.065 Uiso 0.50 1 d PD . .
O9W O 0.5571(4) 0.1068(4) 0.0423(3) 0.0416(14) Uani 0.50 1 d P . .
O10W O 0.5938(4) 0.8012(3) 0.1240(3) 0.0400(14) Uani 0.50 1 d PD . .
H10T H 0.6326(19) 0.740(2) 0.157(3) 0.060 Uiso 0.50 1 d PD . .
H10Y H 0.6423(13) 0.816(2) 0.116(5) 0.060 Uiso 0.50 1 d PD . .
Zn1 Zn 1.01026(3) 0.49186(3) 0.33552(3) 0.03331(11) Uani 1 1 d . . .
Zn2 Zn 1.57707(3) 0.13374(3) 0.28983(3) 0.03630(12) Uani 1 1 d . . .
Zn3 Zn 0.81272(3) 0.86433(3) 0.08376(3) 0.03595(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.410(5) . ?
C1 C2 1.416(5) . ?
C1 N1 1.452(4) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.404(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 C9 1.489(5) . ?
C5 C6 1.411(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N2 1.365(4) . ?
C7 C8 1.426(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.443(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.401(4) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 N2 1.367(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.356(4) . ?
C12 C17 1.431(5) . ?
C12 N1 1.453(4) . ?
C13 C14 1.417(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.417(4) . ?
C15 C20 1.503(4) . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C18 N3 1.398(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(5) . ?
C21 C22 1.394(4) . ?
C21 H21 0.9300 . ?
C22 N3 1.368(4) . ?
C22 H22 0.9300 . ?
C23 C28 1.363(4) . ?
C23 C24 1.436(4) . ?
C23 N1 1.438(4) . ?
C24 C25 1.424(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(4) . ?
C26 C31 1.504(4) . ?
C27 C28 1.439(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N4 1.323(5) . ?
C29 C30 1.418(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(5) . ?
C32 C33 1.428(4) . ?
C32 H32 0.9300 . ?
C33 N4 1.343(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(4) . ?
C34 C39 1.430(4) . ?
C34 C40 1.519(4) . ?
C35 C36 1.416(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.429(4) . ?
C36 C41 1.491(4) . ?
C37 C38 1.396(5) . ?
C37 C53 1.510(4) . ?
C38 C39 1.434(4) . ?
C38 H38 0.9300 . ?
C39 C42 1.497(5) . ?
C40 O2 1.249(4) . ?
C40 O1 1.265(4) . ?
C41 O3 1.257(4) . ?
C41 O4 1.272(4) . ?
C42 O8 1.243(5) . ?
C42 O7 1.268(4) . ?
C43 C44 1.408(5) . ?
C43 C45 1.453(5) 2_765 ?
C43 H43 0.9300 . ?
C44 C45 1.396(4) . ?
C44 C46 1.500(5) . ?
C45 C43 1.453(5) 2_765 ?
C45 C47 1.486(5) . ?
C46 O10 1.234(4) . ?
C46 O9 1.255(4) . ?
C47 O11 1.252(4) . ?
C47 O12 1.259(4) . ?
C48 O13 1.269(4) . ?
C48 O14 1.275(4) . ?
C48 C49 1.513(4) . ?
C49 C51 1.378(5) 2_865 ?
C49 C50 1.417(5) . ?
C50 C51 1.435(4) . ?
C50 H50 0.9300 . ?
C51 C49 1.378(5) 2_865 ?
C51 C52 1.496(5) . ?
C52 O16 1.248(4) . ?
C52 O15 1.266(4) . ?
C53 O5 1.239(4) . ?
C53 O6 1.258(5) . ?
C54 N5 1.484(5) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
N5 C57 1.443(5) . ?
N5 C56 1.516(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 O17 1.261(5) . ?
C57 C58 1.501(6) . ?
C58 H58D 0.9600 . ?
C58 H58E 0.9600 . ?
C58 H58F 0.9600 . ?
N2 Zn1 2.071(3) . ?
N3 Zn2 2.067(3) 1_365 ?
N4 H4A 0.8600 . ?
O1 Zn1 1.988(2) . ?
O4 Zn3 2.039(2) 2_766 ?
O5 Zn2 2.006(3) 2_856 ?
O5 H5A 0.8501 . ?
O7 Zn2 2.025(2) . ?
O9 Zn1 1.959(2) . ?
O12 Zn3 1.993(2) . ?
O13 Zn2 1.992(2) . ?
O1W Zn1 2.063(3) . ?
O1W H1X 0.9600 . ?
O1W H1Y 0.9599 . ?
O2W Zn3 2.028(3) . ?
O2W H2X 0.9600 . ?
O2W H2Y 0.9600 . ?
O3W Zn3 1.981(2) . ?
O3W H3X 0.9599 . ?
O3W H3Y 0.9598 . ?
O4W H4WA 0.846(16) . ?
O4W H4WB 0.835(15) . ?
O5W H5WA 0.969(16) . ?
O5W H5WB 0.977(16) . ?
O6W H6WA 0.843(15) . ?
O6W H6WB 0.846(17) . ?
O7W H7WA 0.923(17) . ?
O7W H7WB 0.922(15) . ?
O8W H8WA 0.922(14) . ?
O8W H8WB 0.935(15) . ?
O10W H10T 0.853(19) . ?
O10W H10Y 0.848(19) . ?
Zn2 O5 2.006(3) 2_856 ?
Zn2 N3 2.067(3) 1_745 ?
Zn3 O4 2.039(2) 2_766 ?

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
C6 C1 C2 118.6(3) . . ?
C6 C1 N1 121.5(3) . . ?
C2 C1 N1 119.9(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.9(3) . . ?
C3 C4 C9 121.5(3) . . ?
C5 C4 C9 121.6(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N2 C7 C8 122.2(3) . . ?
N2 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 C4 124.5(3) . . ?
C8 C9 C4 118.8(3) . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C10 123.2(3) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C13 C12 C17 119.6(3) . . ?
C13 C12 N1 121.9(3) . . ?
C17 C12 N1 118.5(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 116.1(3) . . ?
C16 C15 C20 120.0(3) . . ?
C14 C15 C20 123.7(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 N3 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
N3 C18 H18 119.9 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.3(3) . . ?
C19 C20 C15 124.0(3) . . ?
C21 C20 C15 118.7(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N3 C22 C21 122.6(3) . . ?
N3 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C28 C23 C24 120.8(3) . . ?
C28 C23 N1 121.2(3) . . ?
C24 C23 N1 118.0(3) . . ?
C25 C24 C23 118.2(3) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C26 C25 C24 123.0(3) . . ?
C26 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C25 C26 C27 116.4(3) . . ?
C25 C26 C31 122.0(3) . . ?
C27 C26 C31 121.4(3) . . ?
C26 C27 C28 122.4(3) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C27 119.1(3) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N4 C29 C30 119.0(3) . . ?
N4 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 C26 121.9(3) . . ?
C32 C31 C26 120.1(3) . . ?
C31 C32 C33 118.4(3) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
N4 C33 C32 120.7(3) . . ?
N4 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C39 120.7(3) . . ?
C35 C34 C40 116.4(3) . . ?
C39 C34 C40 122.5(3) . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C37 118.9(3) . . ?
C35 C36 C41 117.6(3) . . ?
C37 C36 C41 123.4(3) . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 C53 119.9(3) . . ?
C36 C37 C53 120.7(3) . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C38 117.1(3) . . ?
C34 C39 C42 124.3(3) . . ?
C38 C39 C42 118.0(3) . . ?
O2 C40 O1 122.6(3) . . ?
O2 C40 C34 122.1(3) . . ?
O1 C40 C34 115.2(3) . . ?
O3 C41 O4 121.0(3) . . ?
O3 C41 C36 122.6(3) . . ?
O4 C41 C36 116.3(3) . . ?
O8 C42 O7 126.1(3) . . ?
O8 C42 C39 120.5(3) . . ?
O7 C42 C39 113.4(3) . . ?
C44 C43 C45 121.0(3) . 2_765 ?
C44 C43 H43 119.5 . . ?
C45 C43 H43 119.5 2_765 . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 C46 122.0(3) . . ?
C43 C44 C46 117.0(3) . . ?
C44 C45 C43 118.0(3) . 2_765 ?
C44 C45 C47 124.5(3) . . ?
C43 C45 C47 117.3(3) 2_765 . ?
O10 C46 O9 122.4(3) . . ?
O10 C46 C44 123.6(3) . . ?
O9 C46 C44 113.9(3) . . ?
O11 C47 O12 120.9(3) . . ?
O11 C47 C45 121.9(3) . . ?
O12 C47 C45 117.2(3) . . ?
O13 C48 O14 122.7(3) . . ?
O13 C48 C49 117.6(3) . . ?
O14 C48 C49 119.6(3) . . ?
C51 C49 C50 120.6(3) 2_865 . ?
C51 C49 C48 125.2(3) 2_865 . ?
C50 C49 C48 114.1(3) . . ?
C49 C50 C51 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C49 C51 C50 118.8(3) 2_865 . ?
C49 C51 C52 126.1(3) 2_865 . ?
C50 C51 C52 114.6(3) . . ?
O16 C52 O15 124.2(3) . . ?
O16 C52 C51 117.8(3) . . ?
O15 C52 C51 117.7(3) . . ?
O5 C53 O6 122.9(3) . . ?
O5 C53 C37 118.1(3) . . ?
O6 C53 C37 118.2(3) . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 N5 C54 119.2(4) . . ?
C57 N5 C56 118.0(3) . . ?
C54 N5 C56 122.8(3) . . ?
N5 C56 H56A 109.5 . . ?
N5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O17 C57 N5 119.2(4) . . ?
O17 C57 C58 119.5(3) . . ?
N5 C57 C58 121.2(4) . . ?
C57 C58 H58D 109.5 . . ?
C57 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C57 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C23 N1 C1 119.5(3) . . ?
C23 N1 C12 119.7(3) . . ?
C1 N1 C12 120.3(3) . . ?
C7 N2 C11 117.8(3) . . ?
C7 N2 Zn1 117.8(2) . . ?
C11 N2 Zn1 124.4(2) . . ?
C22 N3 C18 118.2(3) . . ?
C22 N3 Zn2 116.7(2) . 1_365 ?
C18 N3 Zn2 124.9(2) . 1_365 ?
C29 N4 C33 122.5(3) . . ?
C29 N4 H4A 118.7 . . ?
C33 N4 H4A 118.7 . . ?
C40 O1 Zn1 115.76(19) . . ?
C41 O4 Zn3 105.4(2) . 2_766 ?
C53 O5 Zn2 129.4(2) . 2_856 ?
C53 O5 H5A 108.8 . . ?
Zn2 O5 H5A 120.2 2_856 . ?
C42 O7 Zn2 121.4(2) . . ?
C46 O9 Zn1 112.2(2) . . ?
C47 O12 Zn3 114.8(2) . . ?
C48 O13 Zn2 117.5(2) . . ?
Zn1 O1W H1X 109.4 . . ?
Zn1 O1W H1Y 109.5 . . ?
H1X O1W H1Y 109.5 . . ?
Zn3 O2W H2X 109.6 . . ?
Zn3 O2W H2Y 109.4 . . ?
H2X O2W H2Y 109.5 . . ?
Zn3 O3W H3X 109.6 . . ?
Zn3 O3W H3Y 109.3 . . ?
H3X O3W H3Y 109.5 . . ?
H4WA O4W H4WB 113(2) . . ?
H5WA O5W H5WB 85.9(16) . . ?
H6WA O6W H6WB 112(2) . . ?
H7WA O7W H7WB 92.3(16) . . ?
H8WA O8W H8WB 91.9(13) . . ?
H10T O10W H10Y 88(4) . . ?
O9 Zn1 O1 134.31(9) . . ?
O9 Zn1 O1W 99.14(10) . . ?
O1 Zn1 O1W 106.44(10) . . ?
O9 Zn1 N2 105.88(11) . . ?
O1 Zn1 N2 104.40(10) . . ?
O1W Zn1 N2 102.97(11) . . ?
O13 Zn2 O5 106.23(11) . 2_856 ?
O13 Zn2 O7 104.92(9) . . ?
O5 Zn2 O7 113.63(10) 2_856 . ?
O13 Zn2 N3 117.62(12) . 1_745 ?
O5 Zn2 N3 114.89(11) 2_856 1_745 ?
O7 Zn2 N3 99.22(10) . 1_745 ?
O3W Zn3 O12 105.05(10) . . ?
O3W Zn3 O2W 97.07(10) . . ?
O12 Zn3 O2W 104.35(10) . . ?
O3W Zn3 O4 98.05(10) . 2_766 ?
O12 Zn3 O4 136.39(10) . 2_766 ?
O2W Zn3 O4 108.92(10) . 2_766 ?

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 -1.0(5) . . . . ?
N1 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C2 C3 C4 C9 179.7(3) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C9 C4 C5 C6 178.1(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
N1 C1 C6 C5 -178.9(3) . . . . ?
C4 C5 C6 C1 2.7(5) . . . . ?
N2 C7 C8 C9 -0.1(5) . . . . ?
C7 C8 C9 C10 4.7(5) . . . . ?
C7 C8 C9 C4 -178.1(3) . . . . ?
C3 C4 C9 C10 -149.9(3) . . . . ?
C5 C4 C9 C10 29.8(5) . . . . ?
C3 C4 C9 C8 33.2(5) . . . . ?
C5 C4 C9 C8 -147.1(3) . . . . ?
C8 C9 C10 C11 -5.4(5) . . . . ?
C4 C9 C10 C11 177.6(3) . . . . ?
C9 C10 C11 N2 1.5(5) . . . . ?
C17 C12 C13 C14 -2.2(5) . . . . ?
N1 C12 C13 C14 177.8(3) . . . . ?
C12 C13 C14 C15 6.5(5) . . . . ?
C13 C14 C15 C16 -6.1(5) . . . . ?
C13 C14 C15 C20 179.5(3) . . . . ?
C14 C15 C16 C17 1.7(5) . . . . ?
C20 C15 C16 C17 176.3(3) . . . . ?
C15 C16 C17 C12 2.4(5) . . . . ?
C13 C12 C17 C16 -2.2(5) . . . . ?
N1 C12 C17 C16 177.8(3) . . . . ?
N3 C18 C19 C20 1.1(6) . . . . ?
C18 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C20 C15 -179.2(3) . . . . ?
C16 C15 C20 C19 -141.8(4) . . . . ?
C14 C15 C20 C19 32.4(5) . . . . ?
C16 C15 C20 C21 39.0(5) . . . . ?
C14 C15 C20 C21 -146.8(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C15 C20 C21 C22 178.6(3) . . . . ?
C20 C21 C22 N3 0.2(5) . . . . ?
C28 C23 C24 C25 -3.4(6) . . . . ?
N1 C23 C24 C25 178.4(3) . . . . ?
C23 C24 C25 C26 1.9(6) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C24 C25 C26 C31 176.5(4) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C31 C26 C27 C28 -177.5(4) . . . . ?
C24 C23 C28 C27 2.5(6) . . . . ?
N1 C23 C28 C27 -179.3(3) . . . . ?
C26 C27 C28 C23 -0.2(6) . . . . ?
N4 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C29 C30 C31 C26 176.0(3) . . . . ?
C25 C26 C31 C30 168.5(4) . . . . ?
C27 C26 C31 C30 -15.5(6) . . . . ?
C25 C26 C31 C32 -14.0(6) . . . . ?
C27 C26 C31 C32 162.0(4) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C26 C31 C32 C33 -176.4(3) . . . . ?
C31 C32 C33 N4 1.0(6) . . . . ?
C39 C34 C35 C36 2.0(5) . . . . ?
C40 C34 C35 C36 -171.5(3) . . . . ?
C34 C35 C36 C37 2.4(5) . . . . ?
C34 C35 C36 C41 178.8(3) . . . . ?
C35 C36 C37 C38 -5.8(5) . . . . ?
C41 C36 C37 C38 178.1(3) . . . . ?
C35 C36 C37 C53 178.4(3) . . . . ?
C41 C36 C37 C53 2.2(5) . . . . ?
C36 C37 C38 C39 4.9(5) . . . . ?
C53 C37 C38 C39 -179.2(3) . . . . ?
C35 C34 C39 C38 -2.9(5) . . . . ?
C40 C34 C39 C38 170.2(3) . . . . ?
C35 C34 C39 C42 168.7(3) . . . . ?
C40 C34 C39 C42 -18.2(6) . . . . ?
C37 C38 C39 C34 -0.6(5) . . . . ?
C37 C38 C39 C42 -172.8(3) . . . . ?
C35 C34 C40 O2 146.6(3) . . . . ?
C39 C34 C40 O2 -26.8(5) . . . . ?
C35 C34 C40 O1 -29.0(5) . . . . ?
C39 C34 C40 O1 157.6(3) . . . . ?
C35 C36 C41 O3 12.8(5) . . . . ?
C37 C36 C41 O3 -170.9(3) . . . . ?
C35 C36 C41 O4 -171.0(3) . . . . ?
C37 C36 C41 O4 5.2(5) . . . . ?
C34 C39 C42 O8 -32.3(5) . . . . ?
C38 C39 C42 O8 139.2(3) . . . . ?
C34 C39 C42 O7 146.9(3) . . . . ?
C38 C39 C42 O7 -41.5(4) . . . . ?
C45 C43 C44 C45 2.0(6) 2_765 . . . ?
C45 C43 C44 C46 -176.0(3) 2_765 . . . ?
C43 C44 C45 C43 -1.9(6) . . . 2_765 ?
C46 C44 C45 C43 176.0(3) . . . 2_765 ?
C43 C44 C45 C47 172.5(4) . . . . ?
C46 C44 C45 C47 -9.6(6) . . . . ?
C45 C44 C46 O10 156.0(4) . . . . ?
C43 C44 C46 O10 -26.1(5) . . . . ?
C45 C44 C46 O9 -26.3(5) . . . . ?
C43 C44 C46 O9 151.7(3) . . . . ?
C44 C45 C47 O11 -64.8(5) . . . . ?
C43 C45 C47 O11 109.6(4) 2_765 . . . ?
C44 C45 C47 O12 116.7(4) . . . . ?
C43 C45 C47 O12 -68.9(5) 2_765 . . . ?
O13 C48 C49 C51 -158.4(4) . . . 2_865 ?
O14 C48 C49 C51 18.4(6) . . . 2_865 ?
O13 C48 C49 C50 20.2(5) . . . . ?
O14 C48 C49 C50 -163.1(3) . . . . ?
C51 C49 C50 C51 -1.8(6) 2_865 . . . ?
C48 C49 C50 C51 179.5(3) . . . . ?
C49 C50 C51 C49 1.8(6) . . . 2_865 ?
C49 C50 C51 C52 -171.2(4) . . . . ?
C49 C51 C52 O16 45.3(6) 2_865 . . . ?
C50 C51 C52 O16 -142.3(4) . . . . ?
C49 C51 C52 O15 -128.7(4) 2_865 . . . ?
C50 C51 C52 O15 43.7(5) . . . . ?
C38 C37 C53 O5 -85.6(4) . . . . ?
C36 C37 C53 O5 90.2(4) . . . . ?
C38 C37 C53 O6 85.0(4) . . . . ?
C36 C37 C53 O6 -99.2(4) . . . . ?
C54 N5 C57 O17 -0.1(6) . . . . ?
C56 N5 C57 O17 179.9(3) . . . . ?
C54 N5 C57 C58 178.4(3) . . . . ?
C56 N5 C57 C58 -1.6(5) . . . . ?
C28 C23 N1 C1 -38.0(5) . . . . ?
C24 C23 N1 C1 140.2(3) . . . . ?
C28 C23 N1 C12 134.1(4) . . . . ?
C24 C23 N1 C12 -47.7(5) . . . . ?
C6 C1 N1 C23 139.4(3) . . . . ?
C2 C1 N1 C23 -38.4(5) . . . . ?
C6 C1 N1 C12 -32.7(5) . . . . ?
C2 C1 N1 C12 149.6(3) . . . . ?
C13 C12 N1 C23 149.9(3) . . . . ?
C17 C12 N1 C23 -30.0(5) . . . . ?
C13 C12 N1 C1 -38.0(5) . . . . ?
C17 C12 N1 C1 142.0(3) . . . . ?
C8 C7 N2 C11 -3.9(5) . . . . ?
C8 C7 N2 Zn1 174.5(3) . . . . ?
C10 C11 N2 C7 3.3(5) . . . . ?
C10 C11 N2 Zn1 -175.0(3) . . . . ?
C21 C22 N3 C18 0.8(5) . . . . ?
C21 C22 N3 Zn2 175.7(3) . . . 1_365 ?
C19 C18 N3 C22 -1.4(5) . . . . ?
C19 C18 N3 Zn2 -175.9(3) . . . 1_365 ?
C30 C29 N4 C33 2.7(6) . . . . ?
C32 C33 N4 C29 -3.1(6) . . . . ?
O2 C40 O1 Zn1 -2.2(4) . . . . ?
C34 C40 O1 Zn1 173.4(2) . . . . ?
O3 C41 O4 Zn3 -3.3(4) . . . 2_766 ?
C36 C41 O4 Zn3 -179.5(2) . . . 2_766 ?
O6 C53 O5 Zn2 -155.1(3) . . . 2_856 ?
C37 C53 O5 Zn2 15.1(4) . . . 2_856 ?
O8 C42 O7 Zn2 -1.0(5) . . . . ?
C39 C42 O7 Zn2 179.77(19) . . . . ?
O10 C46 O9 Zn1 -2.8(4) . . . . ?
C44 C46 O9 Zn1 179.5(2) . . . . ?
O11 C47 O12 Zn3 2.2(4) . . . . ?
C45 C47 O12 Zn3 -179.4(2) . . . . ?
O14 C48 O13 Zn2 -3.8(5) . . . . ?
C49 C48 O13 Zn2 172.8(3) . . . . ?
C46 O9 Zn1 O1 42.1(3) . . . . ?
C46 O9 Zn1 O1W 166.0(2) . . . . ?
C46 O9 Zn1 N2 -87.7(2) . . . . ?
C40 O1 Zn1 O9 55.3(3) . . . . ?
C40 O1 Zn1 O1W -66.0(3) . . . . ?
C40 O1 Zn1 N2 -174.5(2) . . . . ?
C7 N2 Zn1 O9 164.7(2) . . . . ?
C11 N2 Zn1 O9 -17.0(3) . . . . ?
C7 N2 Zn1 O1 19.4(3) . . . . ?
C11 N2 Zn1 O1 -162.3(3) . . . . ?
C7 N2 Zn1 O1W -91.7(3) . . . . ?
C11 N2 Zn1 O1W 86.6(3) . . . . ?
C48 O13 Zn2 O5 -67.5(3) . . . 2_856 ?
C48 O13 Zn2 O7 171.8(3) . . . . ?
C48 O13 Zn2 N3 62.8(3) . . . 1_745 ?
C42 O7 Zn2 O13 79.2(3) . . . . ?
C42 O7 Zn2 O5 -36.4(3) . . . 2_856 ?
C42 O7 Zn2 N3 -158.8(2) . . . 1_745 ?
C47 O12 Zn3 O3W -91.7(2) . . . . ?
C47 O12 Zn3 O2W 166.8(2) . . . . ?
C47 O12 Zn3 O4 27.9(3) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 1000815'
