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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H36 Cl0 Co2 N10 O8'
_chemical_formula_weight         1022.75

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   32.762(7)
_cell_length_b                   10.724(2)
_cell_length_c                   13.937(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.43(3)
_cell_angle_gamma                90.00
_cell_volume                     4457.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20916
_diffrn_reflns_av_R_equivalents  0.1038
_diffrn_reflns_av_sigmaI/netI    0.1345
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.48
_reflns_number_total             9063
_reflns_number_gt                3844
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0518P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         9063
_refine_ls_number_parameters     631
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1854
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Co1 Co 0.50105(5) 0.31242(17) 0.73825(11) 0.0538(7) Uani 1 1 d . . .
Co2 Co 0.59402(5) 0.31255(16) 1.16435(11) 0.0519(6) Uani 1 1 d . . .
O1 O 0.4493(5) 0.5597(13) 0.4855(11) 0.085(4) Uani 1 1 d . . .
O2 O 0.4757(4) 0.4607(10) 0.6354(9) 0.058(3) Uani 1 1 d . . .
O3 O 0.5289(4) 0.1922(8) 0.8644(9) 0.066(4) Uani 1 1 d . . .
O4 O 0.5279(4) 0.4350(9) 0.8615(8) 0.066(3) Uani 1 1 d . . .
O5 O 0.5651(4) 0.4417(9) 1.0389(8) 0.051(3) Uani 1 1 d . . .
O6 O 0.5652(4) 0.1859(8) 1.0404(9) 0.048(3) Uani 1 1 d . . .
O7 O 0.6188(4) 0.4501(10) 1.2669(8) 0.056(3) Uani 1 1 d . . .
O8 O 0.6451(6) 0.5564(12) 1.4186(12) 0.094(5) Uani 1 1 d . . .
N1 N 0.5049(3) 0.3126(8) 1.2235(9) 0.039(3) Uani 1 1 d . . .
H1A H 0.4927 0.3819 1.1947 0.047 Uiso 1 1 calc R . .
N2 N 0.5441(6) 0.2686(10) 1.2266(11) 0.070(5) Uani 1 1 d . . .
N3 N 0.6177(5) 0.1582(12) 1.2558(10) 0.060(4) Uani 1 1 d . . .
N4 N 0.6589(5) 0.2660(10) 1.1502(11) 0.052(4) Uani 1 1 d . . .
N5 N 0.6797(5) 0.2949(11) 1.0935(11) 0.065(4) Uani 1 1 d . . .
H5A H 0.6718 0.3554 1.0489 0.077 Uiso 1 1 calc R . .
N6 N 0.5878(6) 0.3048(10) 0.6829(10) 0.081(5) Uani 1 1 d . . .
H6A H 0.6007 0.3707 0.7173 0.097 Uiso 1 1 calc R . .
N7 N 0.5499(4) 0.2663(10) 0.6786(11) 0.048(3) Uani 1 1 d . . .
N8 N 0.4733(5) 0.1527(10) 0.6391(10) 0.046(3) Uani 1 1 d . . .
N9 N 0.4379(5) 0.2677(13) 0.7525(11) 0.064(4) Uani 1 1 d . . .
N10 N 0.4117(5) 0.2979(11) 0.8084(10) 0.054(4) Uani 1 1 d . . .
H10A H 0.4165 0.3619 0.8489 0.065 Uiso 1 1 calc R . .
C1 C 0.4257(8) 0.1687(16) 1.3191(16) 0.083(6) Uani 1 1 d . . .
H1B H 0.4394 0.0924 1.3444 0.100 Uiso 1 1 calc R . .
C2 C 0.3864(9) 0.1882(18) 1.3200(19) 0.101(8) Uani 1 1 d . . .
H2A H 0.3752 0.1258 1.3488 0.122 Uiso 1 1 calc R . .
C3 C 0.3608(8) 0.2900(18) 1.2831(19) 0.103(7) Uani 1 1 d . . .
H3 H 0.3312 0.2952 1.2753 0.123 Uiso 1 1 calc R . .
C4 C 0.3842(7) 0.3933(13) 1.2561(12) 0.080(5) Uani 1 1 d . . .
H4A H 0.3747 0.4755 1.2529 0.096 Uiso 1 1 calc R . .
C5 C 0.4203(7) 0.3626(17) 1.2361(18) 0.124(8) Uani 1 1 d . . .
H5 H 0.4268 0.4131 1.1900 0.149 Uiso 1 1 calc R . .
C6 C 0.4493(7) 0.2565(15) 1.2817(15) 0.067(5) Uani 1 1 d . . .
C7 C 0.4867(7) 0.2298(14) 1.2739(13) 0.055(5) Uani 1 1 d . . .
C8 C 0.5186(6) 0.1368(13) 1.3106(13) 0.055(5) Uani 1 1 d . . .
H8A H 0.5177 0.0673 1.3495 0.066 Uiso 1 1 calc R . .
C9 C 0.5525(6) 0.1664(13) 1.2783(13) 0.052(4) Uani 1 1 d . . .
C10 C 0.5962(6) 0.0979(12) 1.3013(14) 0.057(5) Uani 1 1 d . . .
C11 C 0.6082(7) -0.0184(13) 1.3531(14) 0.058(5) Uani 1 1 d . . .
H11A H 0.5893 -0.0574 1.3785 0.070 Uiso 1 1 calc R . .
C12 C 0.6475(6) -0.0728(14) 1.3653(14) 0.059(5) Uani 1 1 d . . .
H12A H 0.6577 -0.1471 1.4019 0.071 Uiso 1 1 calc R . .
C13 C 0.6716(5) -0.0060(14) 1.3173(14) 0.056(5) Uani 1 1 d . . .
H13A H 0.6988 -0.0381 1.3229 0.067 Uiso 1 1 calc R . .
C14 C 0.6562(7) 0.1061(14) 1.2619(15) 0.062(5) Uani 1 1 d . . .
C15 C 0.6787(7) 0.1648(12) 1.2096(14) 0.064(5) Uani 1 1 d . . .
C16 C 0.7154(7) 0.1320(14) 1.1814(13) 0.074(6) Uani 1 1 d . . .
H16A H 0.7347 0.0644 1.2067 0.089 Uiso 1 1 calc R . .
C17 C 0.7162(5) 0.2186(13) 1.1112(14) 0.053(5) Uani 1 1 d . . .
C18 C 0.7457(6) 0.2312(15) 1.0615(14) 0.067(5) Uani 1 1 d . . .
C19 C 0.7805(7) 0.152(2) 1.0823(19) 0.109(8) Uani 1 1 d . . .
H19A H 0.7823 0.0874 1.1281 0.130 Uiso 1 1 calc R . .
C20 C 0.8143(7) 0.154(2) 1.0449(15) 0.105(7) Uani 1 1 d . . .
H20A H 0.8387 0.1006 1.0678 0.126 Uiso 1 1 calc R . .
C21 C 0.8064(11) 0.250(3) 0.967(2) 0.153(10) Uani 1 1 d U . .
H21 H 0.8222 0.2497 0.9249 0.184 Uiso 1 1 calc R . .
C22 C 0.7771(12) 0.335(3) 0.956(3) 0.223(18) Uani 1 1 d . . .
H22A H 0.7793 0.4074 0.9219 0.268 Uiso 1 1 calc R . .
C23 C 0.7424(10) 0.332(2) 0.990(2) 0.190(13) Uani 1 1 d . . .
H23 H 0.7193 0.3904 0.9692 0.228 Uiso 1 1 calc R . .
C24 C 0.6692(8) 0.1664(14) 0.5884(18) 0.091(8) Uani 1 1 d . . .
H24A H 0.6533 0.0928 0.5638 0.109 Uiso 1 1 calc R . .
C25 C 0.7123(8) 0.1857(15) 0.5826(18) 0.088(7) Uani 1 1 d . . .
H25A H 0.7259 0.1249 0.5580 0.106 Uiso 1 1 calc R . .
C26 C 0.7313(7) 0.3011(18) 0.6167(14) 0.079(6) Uani 1 1 d . . .
H26A H 0.7561 0.3248 0.6047 0.094 Uiso 1 1 calc R . .
C27 C 0.7162(6) 0.3741(16) 0.6627(15) 0.111(7) Uani 1 1 d U . .
H27A H 0.7351 0.4346 0.7064 0.134 Uiso 1 1 calc R . .
C28 C 0.6710(6) 0.3697(11) 0.6517(11) 0.056(4) Uani 1 1 d . . .
H28A H 0.6556 0.4390 0.6595 0.067 Uiso 1 1 calc R . .
C29 C 0.6531(6) 0.2555(13) 0.6291(13) 0.048(4) Uani 1 1 d . . .
C30 C 0.6056(6) 0.2369(14) 0.6315(13) 0.056(5) Uani 1 1 d . . .
C31 C 0.5773(7) 0.1376(15) 0.5885(14) 0.063(5) Uani 1 1 d . . .
H31 H 0.5813 0.0712 0.5504 0.076 Uiso 1 1 calc R . .
C32 C 0.5418(6) 0.1583(13) 0.6145(12) 0.048(4) Uani 1 1 d . . .
C33 C 0.5027(6) 0.0993(12) 0.6010(12) 0.053(4) Uani 1 1 d . . .
C34 C 0.4880(7) -0.0135(14) 0.5481(15) 0.065(5) Uani 1 1 d . . .
H34 H 0.5050 -0.0547 0.5183 0.078 Uiso 1 1 calc R . .
C35 C 0.4483(8) -0.0626(16) 0.5409(15) 0.083(6) Uani 1 1 d . . .
H35A H 0.4398 -0.1381 0.5054 0.099 Uiso 1 1 calc R . .
C36 C 0.4199(7) -0.0137(15) 0.5797(15) 0.077(6) Uani 1 1 d . . .
H36 H 0.3930 -0.0503 0.5716 0.093 Uiso 1 1 calc R . .
C37 C 0.4363(6) 0.0985(14) 0.6332(13) 0.052(4) Uani 1 1 d . . .
C38 C 0.4171(5) 0.1662(14) 0.7031(13) 0.050(4) Uani 1 1 d . . .
C39 C 0.3804(5) 0.1319(14) 0.7178(13) 0.062(5) Uani 1 1 d . . .
H39A H 0.3607 0.0667 0.6859 0.074 Uiso 1 1 calc R . .
C40 C 0.3788(7) 0.2166(16) 0.7915(14) 0.077(6) Uani 1 1 d . . .
C41 C 0.3466(7) 0.2229(18) 0.8421(14) 0.086(6) Uani 1 1 d . . .
C42 C 0.3120(8) 0.1409(17) 0.8135(17) 0.099(7) Uani 1 1 d . . .
H42A H 0.3088 0.0788 0.7643 0.119 Uiso 1 1 calc R . .
C43 C 0.2815(9) 0.151(2) 0.859(2) 0.142(11) Uani 1 1 d . . .
H43 H 0.2576 0.0958 0.8386 0.171 Uiso 1 1 calc R . .
C44 C 0.2851(9) 0.233(3) 0.9274(16) 0.132(10) Uani 1 1 d . . .
H44A H 0.2621 0.2420 0.9496 0.159 Uiso 1 1 calc R . .
C45 C 0.3234(12) 0.312(2) 0.972(2) 0.147(9) Uani 1 1 d . . .
H45A H 0.3296 0.3634 1.0299 0.176 Uiso 1 1 calc R . .
C46 C 0.3501(6) 0.3040(17) 0.9167(17) 0.095(5) Uani 1 1 d . . .
H46A H 0.3731 0.3620 0.9342 0.114 Uiso 1 1 calc R . .
C47 C 0.4638(7) 0.4629(10) 0.5422(15) 0.074(6) Uani 1 1 d . . .
H47 H 0.4651 0.3889 0.5088 0.089 Uiso 1 1 calc R . .
C48 C 0.5453(7) 0.2418(5) 0.9460(16) 0.047(2) Uani 1 1 d . . .
C49 C 0.5447(8) 0.3863(5) 0.9479(17) 0.053(2) Uani 1 1 d . . .
C50 C 0.6305(7) 0.4653(15) 1.3677(13) 0.070(5) Uani 1 1 d U . .
H50 H 0.6268 0.3964 1.4039 0.084 Uiso 1 1 calc 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
Co1 O4 2.050(10) . ?
Co1 O3 2.063(11) . ?
Co1 O2 2.071(11) . ?
Co1 N7 2.144(12) . ?
Co1 N8 2.152(11) . ?
Co1 N9 2.211(16) . ?
Co2 O7 1.979(11) . ?
Co2 N3 2.037(13) . ?
Co2 O6 2.091(10) . ?
Co2 O5 2.121(10) . ?
Co2 N2 2.195(15) . ?
Co2 N4 2.269(14) . ?
O1 C47 1.272(18) . ?
O2 C47 1.191(19) . ?
O3 C48 1.17(2) . ?
O4 C49 1.21(2) . ?
O5 C49 1.31(2) . ?
O6 C48 1.34(2) . ?
O7 C50 1.305(18) . ?
O8 C50 1.19(2) . ?
N1 N2 1.355(17) . ?
N1 C7 1.408(15) . ?
N1 H1A 0.8600 . ?
N2 C9 1.277(18) . ?
N3 C10 1.298(18) . ?
N3 C14 1.35(2) . ?
N4 N5 1.277(17) . ?
N4 C15 1.36(2) . ?
N5 C17 1.38(2) . ?
N5 H5A 0.8600 . ?
N6 N7 1.285(18) . ?
N6 C30 1.316(19) . ?
N6 H6A 0.8600 . ?
N7 C32 1.419(17) . ?
N8 C37 1.315(19) . ?
N8 C33 1.401(18) . ?
N9 C38 1.32(2) . ?
N9 N10 1.415(17) . ?
N10 C40 1.33(2) . ?
N10 H10A 0.8600 . ?
C1 C2 1.31(3) . ?
C1 C6 1.45(2) . ?
C1 H1B 0.9300 . ?
C2 C3 1.34(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.48(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.45(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.31(2) . ?
C7 C8 1.38(2) . ?
C8 C9 1.40(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.52(2) . ?
C10 C11 1.41(2) . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.422(19) . ?
C12 H12A 0.9300 . ?
C13 C14 1.40(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(2) . ?
C15 C16 1.45(2) . ?
C16 C17 1.36(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.41(2) . ?
C18 C19 1.35(3) . ?
C18 C23 1.44(2) . ?
C19 C20 1.41(2) . ?
C19 H19A 0.9300 . ?
C20 C21 1.43(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.29(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.40(4) . ?
C22 H22A 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.33(2) . ?
C24 C25 1.46(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.38(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.24(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.42(2) . ?
C27 H27A 0.9300 . ?
C28 C29 1.34(2) . ?
C28 H28A 0.9300 . ?
C29 C30 1.58(2) . ?
C30 C31 1.38(2) . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.37(2) . ?
C33 C34 1.39(2) . ?
C34 C35 1.37(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.36(2) . ?
C35 H35A 0.9300 . ?
C36 C37 1.40(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.543(19) . ?
C38 C39 1.35(2) . ?
C39 C40 1.39(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.49(2) . ?
C41 C46 1.32(2) . ?
C41 C42 1.36(2) . ?
C42 C43 1.39(3) . ?
C42 H42A 0.9300 . ?
C43 C44 1.26(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.43(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.38(3) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.550(7) . ?
C50 H50 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O3 78.5(4) . . ?
O4 Co1 O2 89.9(4) . . ?
O3 Co1 O2 168.2(4) . . ?
O4 Co1 N7 110.0(5) . . ?
O3 Co1 N7 92.7(5) . . ?
O2 Co1 N7 93.4(4) . . ?
O4 Co1 N8 165.8(4) . . ?
O3 Co1 N8 88.3(5) . . ?
O2 Co1 N8 103.0(5) . . ?
N7 Co1 N8 75.7(5) . . ?
O4 Co1 N9 99.0(5) . . ?
O3 Co1 N9 83.6(5) . . ?
O2 Co1 N9 96.1(5) . . ?
N7 Co1 N9 149.4(5) . . ?
N8 Co1 N9 73.9(5) . . ?
O7 Co2 N3 102.6(5) . . ?
O7 Co2 O6 172.3(4) . . ?
N3 Co2 O6 85.1(5) . . ?
O7 Co2 O5 91.1(4) . . ?
N3 Co2 O5 166.1(5) . . ?
O6 Co2 O5 81.3(4) . . ?
O7 Co2 N2 91.5(4) . . ?
N3 Co2 N2 74.4(5) . . ?
O6 Co2 N2 91.8(4) . . ?
O5 Co2 N2 108.3(5) . . ?
O7 Co2 N4 96.1(5) . . ?
N3 Co2 N4 75.4(5) . . ?
O6 Co2 N4 84.5(5) . . ?
O5 Co2 N4 100.8(4) . . ?
N2 Co2 N4 149.8(5) . . ?
C47 O2 Co1 128.8(10) . . ?
C48 O3 Co1 114.2(8) . . ?
C49 O4 Co1 114.6(8) . . ?
C49 O5 Co2 112.2(8) . . ?
C48 O6 Co2 112.9(8) . . ?
C50 O7 Co2 136.0(10) . . ?
N2 N1 C7 110.9(11) . . ?
N2 N1 H1A 124.6 . . ?
C7 N1 H1A 124.6 . . ?
C9 N2 N1 107.2(13) . . ?
C9 N2 Co2 112.7(12) . . ?
N1 N2 Co2 139.9(9) . . ?
C10 N3 C14 116.4(15) . . ?
C10 N3 Co2 124.5(12) . . ?
C14 N3 Co2 118.7(11) . . ?
N5 N4 C15 109.1(14) . . ?
N5 N4 Co2 139.4(11) . . ?
C15 N4 Co2 110.6(10) . . ?
N4 N5 C17 112.9(13) . . ?
N4 N5 H5A 123.5 . . ?
C17 N5 H5A 123.5 . . ?
N7 N6 C30 115.8(13) . . ?
N7 N6 H6A 122.1 . . ?
C30 N6 H6A 122.1 . . ?
N6 N7 C32 102.6(11) . . ?
N6 N7 Co1 140.3(9) . . ?
C32 N7 Co1 117.1(9) . . ?
C37 N8 C33 123.8(12) . . ?
C37 N8 Co1 121.7(10) . . ?
C33 N8 Co1 113.2(11) . . ?
C38 N9 N10 100.1(14) . . ?
C38 N9 Co1 115.7(11) . . ?
N10 N9 Co1 143.4(11) . . ?
C40 N10 N9 112.6(13) . . ?
C40 N10 H10A 123.7 . . ?
N9 N10 H10A 123.7 . . ?
C2 C1 C6 125.1(18) . . ?
C2 C1 H1B 117.5 . . ?
C6 C1 H1B 117.5 . . ?
C1 C2 C3 126.0(18) . . ?
C1 C2 H2A 117.0 . . ?
C3 C2 H2A 117.0 . . ?
C2 C3 C4 113.3(18) . . ?
C2 C3 H3 123.3 . . ?
C4 C3 H3 123.3 . . ?
C5 C4 C3 117.1(16) . . ?
C5 C4 H4A 121.4 . . ?
C3 C4 H4A 121.4 . . ?
C4 C5 C6 124.6(17) . . ?
C4 C5 H5 117.7 . . ?
C6 C5 H5 117.7 . . ?
C7 C6 C1 123.2(16) . . ?
C7 C6 C5 127.1(16) . . ?
C1 C6 C5 108.5(18) . . ?
C6 C7 C8 136.1(15) . . ?
C6 C7 N1 120.5(15) . . ?
C8 C7 N1 103.2(14) . . ?
C7 C8 C9 107.3(14) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C8 111.3(15) . . ?
N2 C9 C10 119.7(14) . . ?
C8 C9 C10 128.8(14) . . ?
N3 C10 C11 126.7(16) . . ?
N3 C10 C9 108.1(14) . . ?
C11 C10 C9 124.8(15) . . ?
C12 C11 C10 119.3(15) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 114.0(14) . . ?
C11 C12 H12A 123.0 . . ?
C13 C12 H12A 123.0 . . ?
C14 C13 C12 123.2(14) . . ?
C14 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
N3 C14 C15 117.7(16) . . ?
N3 C14 C13 120.1(15) . . ?
C15 C14 C13 122.1(16) . . ?
N4 C15 C14 117.5(17) . . ?
N4 C15 C16 105.6(14) . . ?
C14 C15 C16 135.4(14) . . ?
C17 C16 C15 107.0(15) . . ?
C17 C16 H16A 126.5 . . ?
C15 C16 H16A 126.5 . . ?
C16 C17 N5 105.1(14) . . ?
C16 C17 C18 129.9(17) . . ?
N5 C17 C18 125.0(16) . . ?
C19 C18 C17 121.6(17) . . ?
C19 C18 C23 116(2) . . ?
C17 C18 C23 122.6(18) . . ?
C18 C19 C20 129(2) . . ?
C18 C19 H19A 115.3 . . ?
C20 C19 H19A 115.3 . . ?
C19 C20 C21 112(2) . . ?
C19 C20 H20A 124.2 . . ?
C21 C20 H20A 124.2 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 128(3) . . ?
C21 C22 H22A 116.1 . . ?
C23 C22 H22A 116.1 . . ?
C22 C23 C18 114(2) . . ?
C22 C23 H23 122.9 . . ?
C18 C23 H23 122.9 . . ?
C29 C24 C25 119.0(17) . . ?
C29 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C26 C25 C24 114.6(15) . . ?
C26 C25 H25A 122.7 . . ?
C24 C25 H25A 122.7 . . ?
C27 C26 C25 121.8(16) . . ?
C27 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C26 C27 C28 122.9(18) . . ?
C26 C27 H27A 118.5 . . ?
C28 C27 H27A 118.5 . . ?
C29 C28 C27 113.0(13) . . ?
C29 C28 H28A 123.5 . . ?
C27 C28 H28A 123.5 . . ?
C24 C29 C28 123.1(15) . . ?
C24 C29 C30 119.1(16) . . ?
C28 C29 C30 116.7(14) . . ?
N6 C30 C31 107.0(15) . . ?
N6 C30 C29 127.1(16) . . ?
C31 C30 C29 125.5(15) . . ?
C32 C31 C30 104.7(14) . . ?
C32 C31 H31 127.7 . . ?
C30 C31 H31 127.7 . . ?
C33 C32 C31 137.3(14) . . ?
C33 C32 N7 112.7(13) . . ?
C31 C32 N7 109.8(14) . . ?
C32 C33 C34 124.9(14) . . ?
C32 C33 N8 120.6(13) . . ?
C34 C33 N8 114.5(16) . . ?
C35 C34 C33 118.8(15) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 127.5(16) . . ?
C36 C35 H35A 116.3 . . ?
C34 C35 H35A 116.3 . . ?
C35 C36 C37 111.7(17) . . ?
C35 C36 H36 124.2 . . ?
C37 C36 H36 124.2 . . ?
N8 C37 C36 123.5(14) . . ?
N8 C37 C38 111.1(13) . . ?
C36 C37 C38 125.1(15) . . ?
N9 C38 C39 116.6(14) . . ?
N9 C38 C37 117.4(14) . . ?
C39 C38 C37 126.1(15) . . ?
C38 C39 C40 104.0(15) . . ?
C38 C39 H39A 128.0 . . ?
C40 C39 H39A 128.0 . . ?
N10 C40 C39 106.5(15) . . ?
N10 C40 C41 124.5(15) . . ?
C39 C40 C41 129.0(18) . . ?
C46 C41 C42 116.5(16) . . ?
C46 C41 C40 123.6(19) . . ?
C42 C41 C40 119.9(17) . . ?
C41 C42 C43 118.9(19) . . ?
C41 C42 H42A 120.5 . . ?
C43 C42 H42A 120.5 . . ?
C44 C43 C42 123(3) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C43 C44 C45 122(2) . . ?
C43 C44 H44A 119.0 . . ?
C45 C44 H44A 119.0 . . ?
C46 C45 C44 112(2) . . ?
C46 C45 H45A 124.2 . . ?
C44 C45 H45A 124.2 . . ?
C41 C46 C45 127(2) . . ?
C41 C46 H46A 116.3 . . ?
C45 C46 H46A 116.3 . . ?
O2 C47 O1 124.3(13) . . ?
O2 C47 H47 117.8 . . ?
O1 C47 H47 117.8 . . ?
O3 C48 O6 126.4(5) . . ?
O3 C48 C49 117.9(16) . . ?
O6 C48 C49 115.7(16) . . ?
O4 C49 O5 127.4(5) . . ?
O4 C49 C48 114.6(16) . . ?
O5 C49 C48 117.7(17) . . ?
O8 C50 O7 127.7(15) . . ?
O8 C50 H50 116.1 . . ?
O7 C50 H50 116.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 928253'
#######################################################################
#
#                 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_2
#TrackingRef '2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H39 Cl0 Co2 N10 O4'
_chemical_formula_weight         949.76

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'
Cl Cl 0.1484 0.1585 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.396(2)
_cell_length_b                   15.014(3)
_cell_length_c                   15.094(3)
_cell_angle_alpha                72.47(3)
_cell_angle_beta                 84.22(3)
_cell_angle_gamma                81.61(3)
_cell_volume                     2431.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1874
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            deepred
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23324
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10823
_reflns_number_gt                6272
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1581P)²+2.5879P] 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         10823
_refine_ls_number_parameters     585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2504
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Co1 Co 0.21847(7) 0.64311(5) 0.38558(5) 0.0432(2) Uani 1 1 d . . .
Co2 Co 0.41408(6) 0.77716(5) 0.45384(5) 0.0427(2) Uani 1 1 d . . .
O1 O 0.2486(3) 0.8437(3) 0.4557(3) 0.0501(10) Uani 1 1 d . . .
O2 O 0.1297(4) 0.7558(3) 0.4179(3) 0.0583(11) Uani 1 1 d . . .
O1W O 0.0670(12) 0.8532(7) 0.1912(10) 0.103(4) Uani 0.50 1 d P . .
H1WA H 0.0776 0.9128 0.1865 0.154 Uiso 0.50 1 d PR . .
H1WB H 0.0217 0.8418 0.1513 0.154 Uiso 0.50 1 d PR . .
O2W O 0.894(4) 0.211(3) 0.2563(16) 0.44(3) Uani 0.50 1 d P . .
H2WA H 0.8822 0.1843 0.2127 0.657 Uiso 0.50 1 d PR . .
H2WB H 0.9602 0.2386 0.2524 0.657 Uiso 0.50 1 d PR . .
O3W O 0.7518(6) 0.1746(6) 0.2818(5) 0.126(3) Uani 1 1 d . . .
H3WB H 0.7320 0.1592 0.2362 0.152 Uiso 1 1 d R . .
N1 N 0.0214(5) 0.6673(4) 0.2385(4) 0.0608(14) Uani 1 1 d . . .
H1A H 0.0248 0.7255 0.2081 0.073 Uiso 1 1 calc R . .
N2 N 0.0846(5) 0.6194(3) 0.3120(3) 0.0511(12) Uani 1 1 d . . .
N3 N 0.1875(4) 0.5063(3) 0.4557(3) 0.0441(11) Uani 1 1 d . . .
N4 N 0.3296(4) 0.6017(3) 0.5001(3) 0.0441(11) Uani 1 1 d . . .
N5 N 0.4015(4) 0.6447(3) 0.5351(3) 0.0434(10) Uani 1 1 d . . .
N6 N 0.4660(4) 0.8623(3) 0.6249(4) 0.0484(11) Uani 1 1 d . . .
H6A H 0.4076 0.8440 0.6637 0.058 Uiso 1 1 calc R . .
N7 N 0.4829(4) 0.8504(3) 0.5390(4) 0.0487(11) Uani 1 1 d . . .
N8 N 0.5570(4) 0.8359(3) 0.3740(4) 0.0477(11) Uani 1 1 d . . .
N9 N 0.4164(4) 0.7405(3) 0.3280(3) 0.0461(11) Uani 1 1 d . . .
N10 N 0.3470(4) 0.6977(3) 0.2900(3) 0.0494(11) Uani 1 1 d . . .
C1 C -0.2109(8) 0.5895(8) 0.1331(7) 0.096(3) Uani 1 1 d . . .
H1B H -0.2140 0.5296 0.1745 0.115 Uiso 1 1 calc R . .
C2 C -0.2877(10) 0.6229(11) 0.0625(9) 0.122(4) Uani 1 1 d . . .
H2A H -0.3408 0.5844 0.0553 0.147 Uiso 1 1 calc R . .
C3 C -0.2873(11) 0.7124(11) 0.0024(8) 0.124(5) Uani 1 1 d . . .
H3A H -0.3429 0.7348 -0.0427 0.148 Uiso 1 1 calc R . .
C4 C -0.2047(11) 0.7697(9) 0.0084(7) 0.118(4) Uani 1 1 d . . .
H4A H -0.2025 0.8296 -0.0331 0.141 Uiso 1 1 calc R . .
C5 C -0.1246(9) 0.7338(8) 0.0792(6) 0.098(3) Uani 1 1 d . . .
H5A H -0.0673 0.7701 0.0839 0.117 Uiso 1 1 calc R . .
C6 C -0.1294(7) 0.6452(6) 0.1424(5) 0.069(2) Uani 1 1 d . . .
C7 C -0.0486(6) 0.6107(5) 0.2191(5) 0.0635(17) Uani 1 1 d . . .
C8 C -0.0289(6) 0.5225(5) 0.2847(5) 0.0614(17) Uani 1 1 d . . .
H8A H -0.0648 0.4693 0.2895 0.074 Uiso 1 1 calc R . .
C9 C 0.0538(5) 0.5305(4) 0.3403(4) 0.0466(13) Uani 1 1 d . . .
C10 C 0.1089(5) 0.4673(4) 0.4248(4) 0.0465(13) Uani 1 1 d . . .
C11 C 0.0806(6) 0.3783(4) 0.4712(5) 0.0578(16) Uani 1 1 d . . .
H11A H 0.0254 0.3516 0.4490 0.069 Uiso 1 1 calc R . .
C12 C 0.1377(6) 0.3297(4) 0.5524(5) 0.0582(16) Uani 1 1 d . . .
H12A H 0.1209 0.2692 0.5848 0.070 Uiso 1 1 calc R . .
C13 C 0.2178(6) 0.3695(4) 0.5851(5) 0.0539(15) Uani 1 1 d . . .
H13A H 0.2553 0.3372 0.6396 0.065 Uiso 1 1 calc R . .
C14 C 0.2416(5) 0.4599(4) 0.5345(4) 0.0466(13) Uani 1 1 d . . .
C15 C 0.3215(5) 0.5170(3) 0.5592(4) 0.0432(12) Uani 1 1 d . . .
C16 C 0.3880(6) 0.5028(4) 0.6357(4) 0.0530(15) Uani 1 1 d . . .
H16A H 0.3973 0.4497 0.6869 0.064 Uiso 1 1 calc R . .
C17 C 0.4373(5) 0.5861(4) 0.6180(4) 0.0455(13) Uani 1 1 d . . .
C18 C 0.5149(6) 0.6149(4) 0.6744(4) 0.0512(14) Uani 1 1 d . . .
C19 C 0.4804(7) 0.6070(5) 0.7685(5) 0.0694(19) Uani 1 1 d . . .
H19A H 0.4114 0.5812 0.7958 0.083 Uiso 1 1 calc R . .
C20 C 0.5513(9) 0.6386(7) 0.8202(5) 0.088(3) Uani 1 1 d . . .
H20A H 0.5283 0.6358 0.8817 0.106 Uiso 1 1 calc R . .
C21 C 0.6556(7) 0.6738(6) 0.7800(5) 0.072(2) Uani 1 1 d . . .
H21A H 0.7047 0.6924 0.8151 0.086 Uiso 1 1 calc R . .
C22 C 0.6857(6) 0.6811(5) 0.6903(5) 0.0623(17) Uani 1 1 d . . .
H22A H 0.7550 0.7064 0.6633 0.075 Uiso 1 1 calc R . .
C23 C 0.6178(6) 0.6525(4) 0.6376(5) 0.0532(15) Uani 1 1 d . . .
H23A H 0.6415 0.6585 0.5755 0.064 Uiso 1 1 calc R . .
C24 C 0.4811(8) 0.9013(5) 0.8056(5) 0.072(2) Uani 1 1 d . . .
H24A H 0.4206 0.8673 0.8022 0.087 Uiso 1 1 calc R . .
C25 C 0.4904(9) 0.9249(6) 0.8863(6) 0.091(3) Uani 1 1 d . . .
H25A H 0.4341 0.9094 0.9358 0.109 Uiso 1 1 calc R . .
C26 C 0.5843(9) 0.9719(6) 0.8931(7) 0.090(3) Uani 1 1 d . . .
H26A H 0.5932 0.9852 0.9482 0.108 Uiso 1 1 calc R . .
C27 C 0.6621(8) 0.9982(6) 0.8196(7) 0.083(2) Uani 1 1 d . . .
H27A H 0.7242 1.0301 0.8243 0.100 Uiso 1 1 calc R . .
C28 C 0.6511(6) 0.9788(5) 0.7377(6) 0.0673(18) Uani 1 1 d . . .
H28A H 0.7039 0.9997 0.6870 0.081 Uiso 1 1 calc R . .
C29 C 0.5610(6) 0.9278(4) 0.7299(5) 0.0557(15) Uani 1 1 d . . .
C30 C 0.5538(5) 0.9074(4) 0.6423(5) 0.0518(14) Uani 1 1 d . . .
C31 C 0.6290(5) 0.9251(4) 0.5629(5) 0.0557(15) Uani 1 1 d . . .
H31A H 0.6967 0.9556 0.5526 0.067 Uiso 1 1 calc R . .
C32 C 0.5835(5) 0.8886(4) 0.5017(4) 0.0482(14) Uani 1 1 d . . .
C33 C 0.6240(5) 0.8833(4) 0.4098(4) 0.0490(14) Uani 1 1 d . . .
C34 C 0.7218(6) 0.9229(5) 0.3578(5) 0.0635(18) Uani 1 1 d . . .
H34A H 0.7676 0.9557 0.3819 0.076 Uiso 1 1 calc R . .
C35 C 0.7496(6) 0.9124(5) 0.2689(6) 0.072(2) Uani 1 1 d . . .
H35A H 0.8144 0.9382 0.2331 0.086 Uiso 1 1 calc R . .
C36 C 0.6799(6) 0.8631(5) 0.2341(5) 0.0670(18) Uani 1 1 d . . .
H36A H 0.6982 0.8548 0.1754 0.080 Uiso 1 1 calc R . .
C37 C 0.5831(5) 0.8268(4) 0.2883(4) 0.0518(14) Uani 1 1 d . . .
C38 C 0.4987(6) 0.7762(4) 0.2624(4) 0.0523(14) Uani 1 1 d . . .
C39 C 0.4843(7) 0.7558(5) 0.1810(5) 0.0630(17) Uani 1 1 d . . .
H39A H 0.5303 0.7717 0.1253 0.076 Uiso 1 1 calc R . .
C40 C 0.3845(7) 0.7055(5) 0.2010(4) 0.0581(16) Uani 1 1 d . . .
C41 C 0.3276(7) 0.6703(5) 0.1384(5) 0.0676(19) Uani 1 1 d . . .
C42 C 0.2858(7) 0.5847(5) 0.1634(5) 0.072(2) Uani 1 1 d . . .
H42A H 0.2965 0.5447 0.2232 0.086 Uiso 1 1 calc R . .
C43 C 0.2280(9) 0.5554(6) 0.1023(7) 0.088(3) Uani 1 1 d . . .
H43A H 0.1988 0.4974 0.1228 0.106 Uiso 1 1 calc R . .
C44 C 0.2134(12) 0.6094(9) 0.0137(8) 0.129(4) Uani 1 1 d . . .
H44A H 0.1706 0.5917 -0.0262 0.154 Uiso 1 1 calc R . .
C45 C 0.2633(14) 0.6893(12) -0.0141(11) 0.155(5) Uiso 1 1 d . . .
H45A H 0.2613 0.7240 -0.0765 0.186 Uiso 1 1 calc R . .
C46 C 0.3208(12) 0.7252(10) 0.0481(9) 0.139(4) Uiso 1 1 d . . .
H46A H 0.3513 0.7826 0.0274 0.166 Uiso 1 1 calc R . .
C47 C 0.1492(5) 0.8238(4) 0.4437(4) 0.0445(13) Uani 1 1 d . . .
C48 C 0.0393(5) 0.8892(5) 0.4576(6) 0.068(2) Uani 1 1 d . . .
H48A H -0.0149 0.8526 0.5030 0.082 Uiso 1 1 calc R . .
H48B H 0.0005 0.9133 0.3993 0.082 Uiso 1 1 calc R . .
C49 C 0.0592(5) 0.9720(4) 0.4895(5) 0.0570(17) Uani 1 1 d . . .
H49A H 0.1060 1.0132 0.4415 0.068 Uiso 1 1 calc R . .
H49B H 0.1038 0.9493 0.5451 0.068 Uiso 1 1 calc 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
Co1 O2 2.006(4) . ?
Co1 N10 2.028(5) . ?
Co1 N3 2.071(5) . ?
Co1 N2 2.105(5) . ?
Co1 N4 2.132(5) . ?
Co2 O1 2.003(4) . ?
Co2 N5 2.014(5) . ?
Co2 N8 2.066(5) . ?
Co2 N9 2.128(5) . ?
Co2 N7 2.187(5) . ?
O1 C47 1.257(7) . ?
O2 C47 1.251(6) . ?
O1W H1WA 0.9000 . ?
O1W H1WB 0.9001 . ?
O2W H2WA 0.9000 . ?
O2W H2WB 0.9001 . ?
O3W H3WB 0.8501 . ?
N1 N2 1.340(7) . ?
N1 C7 1.357(9) . ?
N1 H1A 0.8600 . ?
N2 C9 1.359(7) . ?
N3 C10 1.329(7) . ?
N3 C14 1.343(7) . ?
N4 C15 1.324(7) . ?
N4 N5 1.347(6) . ?
N5 C17 1.357(7) . ?
N6 N7 1.352(7) . ?
N6 C30 1.374(8) . ?
N6 H6A 0.8600 . ?
N7 C32 1.353(7) . ?
N8 C37 1.341(8) . ?
N8 C33 1.362(8) . ?
N9 C38 1.336(8) . ?
N9 N10 1.352(7) . ?
N10 C40 1.343(7) . ?
C1 C2 1.375(13) . ?
C1 C6 1.381(12) . ?
C1 H1B 0.9300 . ?
C2 C3 1.377(18) . ?
C2 H2A 0.9300 . ?
C3 C4 1.391(18) . ?
C3 H3A 0.9300 . ?
C4 C5 1.404(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.472(10) . ?
C7 C8 1.397(10) . ?
C8 C9 1.365(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.476(8) . ?
C10 C11 1.377(8) . ?
C11 C12 1.394(9) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.393(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.481(8) . ?
C15 C16 1.390(8) . ?
C16 C17 1.388(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.476(8) . ?
C18 C23 1.369(9) . ?
C18 C19 1.410(9) . ?
C19 C20 1.395(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.381(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.339(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.357(9) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C29 1.383(10) . ?
C24 C25 1.384(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.346(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.373(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.400(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.457(9) . ?
C30 C31 1.382(9) . ?
C31 C32 1.380(9) . ?
C31 H31A 0.9300 . ?
C32 C33 1.439(9) . ?
C33 C34 1.395(9) . ?
C34 C35 1.398(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.395(11) . ?
C35 H35A 0.9300 . ?
C36 C37 1.381(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.457(9) . ?
C38 C39 1.382(9) . ?
C39 C40 1.415(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.455(10) . ?
C41 C46 1.367(14) . ?
C41 C42 1.368(11) . ?
C42 C43 1.388(11) . ?
C42 H42A 0.9300 . ?
C43 C44 1.351(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.337(18) . ?
C44 H44A 0.9300 . ?
C45 C46 1.461(18) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C48 1.512(8) . ?
C48 C49 1.514(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C49 1.541(10) 2_576 ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 N10 103.56(19) . . ?
O2 Co1 N3 123.19(19) . . ?
N10 Co1 N3 132.69(19) . . ?
O2 Co1 N2 96.89(18) . . ?
N10 Co1 N2 107.0(2) . . ?
N3 Co1 N2 76.46(19) . . ?
O2 Co1 N4 95.49(18) . . ?
N10 Co1 N4 94.81(19) . . ?
N3 Co1 N4 75.33(18) . . ?
N2 Co1 N4 151.56(18) . . ?
O1 Co2 N5 104.91(18) . . ?
O1 Co2 N8 124.63(17) . . ?
N5 Co2 N8 130.27(18) . . ?
O1 Co2 N9 99.66(18) . . ?
N5 Co2 N9 93.60(18) . . ?
N8 Co2 N9 75.5(2) . . ?
O1 Co2 N7 94.93(17) . . ?
N5 Co2 N7 106.59(18) . . ?
N8 Co2 N7 75.7(2) . . ?
N9 Co2 N7 151.11(19) . . ?
C47 O1 Co2 133.2(3) . . ?
C47 O2 Co1 139.8(4) . . ?
H1WA O1W H1WB 120.0 . . ?
H2WA O2W H2WB 120.0 . . ?
N2 N1 C7 110.1(5) . . ?
N2 N1 H1A 125.0 . . ?
C7 N1 H1A 125.0 . . ?
N1 N2 C9 107.0(5) . . ?
N1 N2 Co1 137.5(4) . . ?
C9 N2 Co1 115.3(4) . . ?
C10 N3 C14 120.6(5) . . ?
C10 N3 Co1 119.3(4) . . ?
C14 N3 Co1 120.0(4) . . ?
C15 N4 N5 107.9(4) . . ?
C15 N4 Co1 116.4(4) . . ?
N5 N4 Co1 135.3(3) . . ?
N4 N5 C17 108.7(4) . . ?
N4 N5 Co2 111.4(3) . . ?
C17 N5 Co2 139.7(4) . . ?
N7 N6 C30 111.5(5) . . ?
N7 N6 H6A 124.2 . . ?
C30 N6 H6A 124.2 . . ?
N6 N7 C32 105.2(5) . . ?
N6 N7 Co2 140.4(4) . . ?
C32 N7 Co2 113.8(4) . . ?
C37 N8 C33 120.8(5) . . ?
C37 N8 Co2 120.1(4) . . ?
C33 N8 Co2 119.1(4) . . ?
C38 N9 N10 107.6(5) . . ?
C38 N9 Co2 115.2(4) . . ?
N10 N9 Co2 136.7(4) . . ?
C40 N10 N9 110.1(5) . . ?
C40 N10 Co1 140.2(5) . . ?
N9 N10 Co1 109.6(3) . . ?
C2 C1 C6 119.7(11) . . ?
C2 C1 H1B 120.1 . . ?
C6 C1 H1B 120.1 . . ?
C1 C2 C3 121.1(12) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 120.7(10) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 117.6(11) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
C6 C5 C4 121.3(11) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C1 C6 C5 119.5(8) . . ?
C1 C6 C7 120.0(8) . . ?
C5 C6 C7 120.5(8) . . ?
N1 C7 C8 107.2(6) . . ?
N1 C7 C6 122.0(7) . . ?
C8 C7 C6 130.8(7) . . ?
C9 C8 C7 105.8(6) . . ?
C9 C8 H8A 127.1 . . ?
C7 C8 H8A 127.1 . . ?
N2 C9 C8 109.9(5) . . ?
N2 C9 C10 115.6(5) . . ?
C8 C9 C10 134.4(6) . . ?
N3 C10 C11 121.8(6) . . ?
N3 C10 C9 113.0(5) . . ?
C11 C10 C9 125.1(6) . . ?
C10 C11 C12 117.6(6) . . ?
C10 C11 H11A 121.2 . . ?
C12 C11 H11A 121.2 . . ?
C13 C12 C11 121.0(6) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 118.0(6) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
N3 C14 C13 120.9(6) . . ?
N3 C14 C15 112.2(5) . . ?
C13 C14 C15 126.8(5) . . ?
N4 C15 C16 110.7(5) . . ?
N4 C15 C14 115.9(5) . . ?
C16 C15 C14 133.3(5) . . ?
C17 C16 C15 104.0(5) . . ?
C17 C16 H16A 128.0 . . ?
C15 C16 H16A 128.0 . . ?
N5 C17 C16 108.7(5) . . ?
N5 C17 C18 121.3(5) . . ?
C16 C17 C18 130.0(5) . . ?
C23 C18 C19 118.4(6) . . ?
C23 C18 C17 122.3(6) . . ?
C19 C18 C17 119.3(6) . . ?
C20 C19 C18 119.0(8) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C21 C20 C19 120.1(7) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 119.6(7) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 121.9(7) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C18 121.1(6) . . ?
C22 C23 H23A 119.5 . . ?
C18 C23 H23A 119.5 . . ?
C29 C24 C25 120.7(8) . . ?
C29 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 119.7(9) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 119.8(8) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 121.1(8) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
C27 C28 C29 120.6(8) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C24 C29 C28 118.0(7) . . ?
C24 C29 C30 123.2(6) . . ?
C28 C29 C30 118.8(7) . . ?
N6 C30 C31 106.0(6) . . ?
N6 C30 C29 124.0(6) . . ?
C31 C30 C29 130.0(6) . . ?
C32 C31 C30 106.3(5) . . ?
C32 C31 H31A 126.8 . . ?
C30 C31 H31A 126.8 . . ?
N7 C32 C31 110.9(6) . . ?
N7 C32 C33 116.8(6) . . ?
C31 C32 C33 132.2(6) . . ?
N8 C33 C34 120.5(6) . . ?
N8 C33 C32 114.3(5) . . ?
C34 C33 C32 125.2(6) . . ?
C33 C34 C35 118.6(7) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C36 C35 C34 119.8(7) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 118.8(7) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
N8 C37 C36 121.5(6) . . ?
N8 C37 C38 112.1(5) . . ?
C36 C37 C38 126.5(6) . . ?
N9 C38 C39 110.1(6) . . ?
N9 C38 C37 116.9(6) . . ?
C39 C38 C37 133.0(6) . . ?
C38 C39 C40 104.9(6) . . ?
C38 C39 H39A 127.5 . . ?
C40 C39 H39A 127.5 . . ?
N10 C40 C39 107.2(6) . . ?
N10 C40 C41 124.7(7) . . ?
C39 C40 C41 128.0(6) . . ?
C46 C41 C42 118.6(9) . . ?
C46 C41 C40 117.2(9) . . ?
C42 C41 C40 124.2(6) . . ?
C41 C42 C43 122.2(8) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 121.3(9) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C45 C44 C43 117.1(11) . . ?
C45 C44 H44A 121.5 . . ?
C43 C44 H44A 121.5 . . ?
C44 C45 C46 123.6(14) . . ?
C44 C45 H45A 118.2 . . ?
C46 C45 H45A 118.2 . . ?
C41 C46 C45 116.7(13) . . ?
C41 C46 H46A 121.6 . . ?
C45 C46 H46A 121.6 . . ?
O2 C47 O1 126.9(5) . . ?
O2 C47 C48 114.6(5) . . ?
O1 C47 C48 118.5(5) . . ?
C47 C48 C49 116.1(5) . . ?
C47 C48 H48A 108.3 . . ?
C49 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C49 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C48 C49 C49 111.6(6) . 2_576 ?
C48 C49 H49A 109.3 . . ?
C49 C49 H49A 109.3 2_576 . ?
C48 C49 H49B 109.3 . . ?
C49 C49 H49B 109.3 2_576 . ?
H49A C49 H49B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.294
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 928254'
#######################################################################
#
#                 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_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H41 N10 O4 Zn2'
_chemical_formula_weight         976.67

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

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

_cell_length_a                   10.941(2)
_cell_length_b                   12.616(3)
_cell_length_c                   17.363(4)
_cell_angle_alpha                105.61(3)
_cell_angle_beta                 102.34(3)
_cell_angle_gamma                90.47(3)
_cell_volume                     2249.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            deepred
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1006
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18402
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1071
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.35
_reflns_number_total             8180
_reflns_number_gt                4139
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1455P)²+0.6114P] 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     SHELXL
_refine_ls_extinction_coef       0.0053(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8180
_refine_ls_number_parameters     633
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2715
_refine_ls_wR_factor_gt          0.2258
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.041
_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
Zn1 Zn 0.33369(8) 0.05391(7) 0.16022(5) 0.0565(3) Uani 1 1 d . . .
C1 C 0.0999(14) -0.3846(9) 0.1811(8) 0.117(4) Uani 1 1 d . . .
H1A H 0.0853 -0.3151 0.2118 0.141 Uiso 1 1 calc R . .
C2 C 0.0711(14) -0.4760(10) 0.2031(9) 0.122(5) Uani 1 1 d . . .
H2A H 0.0431 -0.4672 0.2512 0.146 Uiso 1 1 calc R . .
C3 C 0.0819(12) -0.5782(11) 0.1573(8) 0.107(4) Uani 1 1 d . . .
H3A H 0.0572 -0.6398 0.1713 0.128 Uiso 1 1 calc R . .
C4 C 0.1306(15) -0.5892(9) 0.0888(9) 0.126(5) Uani 1 1 d . . .
H4A H 0.1423 -0.6592 0.0575 0.151 Uiso 1 1 calc R . .
C5 C 0.1623(12) -0.4973(8) 0.0661(8) 0.109(4) Uani 1 1 d . . .
H5A H 0.1915 -0.5061 0.0184 0.131 Uiso 1 1 calc R . .
C6 C 0.1509(8) -0.3946(8) 0.1133(6) 0.073(3) Uani 1 1 d . . .
C7 C 0.1944(8) -0.2956(7) 0.0935(5) 0.064(2) Uani 1 1 d . . .
C8 C 0.2063(8) -0.2784(7) 0.0202(6) 0.066(2) Uani 1 1 d . . .
H8A H 0.1864 -0.3293 -0.0313 0.080 Uiso 1 1 calc R . .
C9 C 0.2535(7) -0.1712(7) 0.0385(5) 0.059(2) Uani 1 1 d . . .
C10 C 0.2879(7) -0.1035(7) -0.0110(5) 0.059(2) Uani 1 1 d . . .
C11 C 0.2813(9) -0.1380(8) -0.0945(5) 0.072(2) Uani 1 1 d . . .
H11A H 0.2501 -0.2091 -0.1251 0.087 Uiso 1 1 calc R . .
C12 C 0.3216(9) -0.0652(9) -0.1312(5) 0.074(3) Uani 1 1 d . . .
H12A H 0.3189 -0.0875 -0.1872 0.089 Uiso 1 1 calc R . .
C13 C 0.3658(8) 0.0397(9) -0.0867(5) 0.072(3) Uani 1 1 d . . .
H13A H 0.3951 0.0889 -0.1111 0.086 Uiso 1 1 calc R . .
C14 C 0.3657(7) 0.0707(7) -0.0035(5) 0.060(2) Uani 1 1 d . . .
C15 C 0.4071(7) 0.1829(7) 0.0546(5) 0.057(2) Uani 1 1 d . . .
C16 C 0.4479(8) 0.2792(7) 0.0428(5) 0.063(2) Uani 1 1 d . . .
H16A H 0.4619 0.2912 -0.0052 0.076 Uiso 1 1 calc R . .
C17 C 0.4634(7) 0.3552(7) 0.1202(5) 0.059(2) Uani 1 1 d . . .
C18 C 0.5067(8) 0.4725(8) 0.1465(6) 0.071(2) Uani 1 1 d . . .
C19 C 0.6012(10) 0.5082(9) 0.1174(7) 0.094(3) Uani 1 1 d . . .
H19A H 0.6354 0.4572 0.0797 0.112 Uiso 1 1 calc R . .
C20 C 0.6473(15) 0.6153(13) 0.1415(9) 0.127(5) Uani 1 1 d . . .
H20A H 0.7161 0.6375 0.1246 0.152 Uiso 1 1 calc R . .
C21 C 0.5857(15) 0.6903(10) 0.1929(9) 0.112(5) Uani 1 1 d . . .
H21A H 0.6123 0.7647 0.2082 0.135 Uiso 1 1 calc R . .
C22 C 0.4872(12) 0.6588(9) 0.2219(7) 0.096(3) Uani 1 1 d . . .
H22A H 0.4476 0.7103 0.2558 0.115 Uiso 1 1 calc R . .
C23 C 0.4503(9) 0.5495(7) 0.1992(6) 0.077(3) Uani 1 1 d . . .
H23A H 0.3860 0.5257 0.2193 0.092 Uiso 1 1 calc R . .
C24 C 0.8726(12) 0.6723(11) 0.3692(8) 0.108(4) Uani 1 1 d . . .
H24A H 0.8507 0.6118 0.3232 0.130 Uiso 1 1 calc R . .
C25 C 0.9844(13) 0.7386(12) 0.3838(10) 0.123(5) Uani 1 1 d . . .
H25A H 1.0378 0.7220 0.3478 0.148 Uiso 1 1 calc R . .
C26 C 1.0132(15) 0.8289(13) 0.4525(10) 0.126(5) Uani 1 1 d . . .
H26A H 1.0851 0.8745 0.4617 0.152 Uiso 1 1 calc R . .
C27 C 0.9384(15) 0.8508(12) 0.5058(9) 0.126(5) Uani 1 1 d . . .
H27A H 0.9593 0.9109 0.5522 0.152 Uiso 1 1 calc R . .
C28 C 0.8315(12) 0.7852(10) 0.4926(7) 0.108(4) Uani 1 1 d . . .
H28A H 0.7820 0.8001 0.5311 0.129 Uiso 1 1 calc R . .
C29 C 0.7964(11) 0.6993(9) 0.4248(6) 0.086(3) Uani 1 1 d . . .
C30 C 0.6790(10) 0.6283(9) 0.4109(6) 0.083(3) Uani 1 1 d . . .
C31 C 0.5764(10) 0.6503(8) 0.4455(6) 0.077(3) Uani 1 1 d . . .
H31A H 0.5647 0.7144 0.4841 0.092 Uiso 1 1 calc R . .
C32 C 0.4952(9) 0.5581(8) 0.4112(5) 0.070(2) Uani 1 1 d . . .
C33 C 0.3693(10) 0.5286(7) 0.4188(5) 0.068(2) Uani 1 1 d . . .
C34 C 0.3030(11) 0.5909(8) 0.4704(6) 0.082(3) Uani 1 1 d . . .
H34A H 0.3366 0.6591 0.5056 0.098 Uiso 1 1 calc R . .
C35 C 0.1847(11) 0.5504(8) 0.4693(6) 0.085(3) Uani 1 1 d . . .
H35A H 0.1368 0.5931 0.5026 0.103 Uiso 1 1 calc R . .
C36 C 0.1372(10) 0.4480(8) 0.4198(6) 0.079(3) Uani 1 1 d . . .
H36A H 0.0582 0.4202 0.4196 0.095 Uiso 1 1 calc R . .
C37 C 0.2104(8) 0.3861(7) 0.3693(5) 0.063(2) Uani 1 1 d . . .
C38 C 0.1756(8) 0.2768(6) 0.3133(5) 0.062(2) Uani 1 1 d . . .
C39 C 0.0711(9) 0.2038(7) 0.2940(6) 0.078(3) Uani 1 1 d . . .
H39A H 0.0000 0.2126 0.3158 0.093 Uiso 1 1 calc R . .
C40 C 0.0976(8) 0.1148(7) 0.2348(5) 0.066(2) Uani 1 1 d . . .
C41 C 0.0193(7) 0.0106(7) 0.1900(5) 0.061(2) Uani 1 1 d . . .
C42 C -0.0352(9) -0.0498(8) 0.2318(6) 0.075(2) Uani 1 1 d . . .
H42A H -0.0252 -0.0238 0.2884 0.090 Uiso 1 1 calc R . .
C43 C -0.1034(9) -0.1469(8) 0.1900(7) 0.083(3) Uani 1 1 d . . .
H43A H -0.1417 -0.1855 0.2183 0.100 Uiso 1 1 calc R . .
C44 C -0.1164(9) -0.1888(8) 0.1068(6) 0.076(3) Uani 1 1 d . . .
H44A H -0.1597 -0.2568 0.0792 0.092 Uiso 1 1 calc R . .
C45 C -0.0648(9) -0.1289(7) 0.0648(6) 0.074(2) Uani 1 1 d . . .
H45A H -0.0762 -0.1548 0.0081 0.089 Uiso 1 1 calc R . .
C46 C 0.0037(8) -0.0306(7) 0.1063(5) 0.062(2) Uani 1 1 d . . .
H46A H 0.0399 0.0085 0.0775 0.074 Uiso 1 1 calc R . .
C47 C 0.5463(16) 0.1183(12) 0.3067(11) 0.096(5) Uani 0.50 1 d PDU . 1
C48 C 0.6641(15) 0.0613(18) 0.3417(12) 0.126(7) Uani 0.50 1 d PDU . 1
H48A H 0.7203 0.1155 0.3844 0.152 Uiso 0.50 1 d PR . 1
H48B H 0.7100 0.0271 0.3013 0.152 Uiso 0.50 1 d PR . 1
C49 C 0.623(2) -0.0104(14) 0.3919(10) 0.122(6) Uani 0.50 1 d PDU . 1
H49A H 0.6904 -0.0503 0.4129 0.146 Uiso 0.50 1 d PR . 1
H49B H 0.5561 -0.0604 0.3548 0.146 Uiso 0.50 1 d PR . 1
C50 C 0.572(2) 0.0670(12) 0.4631(11) 0.129(6) Uani 0.50 1 d PDU . 1
H50A H 0.5165 0.1145 0.4399 0.155 Uiso 0.50 1 d PR . 1
H50B H 0.6422 0.1112 0.5016 0.155 Uiso 0.50 1 d PR . 1
C51 C 0.5000 0.0000 0.5000 0.149(6) Uani 1 2 d SDU . 1
H51A H 0.5612 -0.0439 0.5228 0.179 Uiso 0.50 1 d PR . 1
H51B H 0.4405 -0.0507 0.4568 0.179 Uiso 0.50 1 d PR . 1
C52 C 0.4497(18) 0.0681(16) 0.5718(7) 0.126(6) Uani 0.50 1 d PDU . 1
H52A H 0.3646 0.0711 0.5436 0.151 Uiso 0.50 1 d PR . 1
H52B H 0.4832 0.1432 0.5951 0.151 Uiso 0.50 1 d PR . 1
C53 C 0.4658(18) 0.0174(19) 0.6430(8) 0.149(7) Uani 0.50 1 d PDU . 1
H53A H 0.4441 -0.0606 0.6248 0.179 Uiso 0.50 1 d PR . 1
H53B H 0.4032 0.0532 0.6701 0.179 Uiso 0.50 1 d PR . 1
C54 C 0.5988(17) 0.0580(14) 0.7024(9) 0.083(4) Uani 0.50 1 d PDU A 1
N1 N 0.2323(7) -0.2005(6) 0.1503(4) 0.0704(19) Uani 1 1 d . . .
H1B H 0.2316 -0.1897 0.2013 0.085 Uiso 1 1 calc R . .
N2 N 0.2718(7) -0.1231(6) 0.1195(4) 0.0680(19) Uani 1 1 d . . .
N3 N 0.3269(6) 0.0010(5) 0.0333(4) 0.0566(16) Uani 1 1 d . . .
N4 N 0.3981(6) 0.1952(5) 0.1315(4) 0.0571(16) Uani 1 1 d . . .
N5 N 0.4327(6) 0.3030(5) 0.1723(4) 0.0591(17) Uani 1 1 d . . .
N6 N 0.6601(8) 0.5264(7) 0.3593(5) 0.086(2) Uani 1 1 d . . .
H6A H 0.7116 0.4945 0.3309 0.103 Uiso 1 1 calc R . .
N7 N 0.5474(8) 0.4816(6) 0.3590(5) 0.077(2) Uani 1 1 d . . .
N8 N 0.3206(7) 0.4281(6) 0.3680(4) 0.0652(18) Uani 1 1 d . . .
N9 N 0.2604(6) 0.2344(5) 0.2696(4) 0.0583(17) Uani 1 1 d . . .
N10 N 0.2108(6) 0.1327(5) 0.2198(4) 0.0611(17) Uani 1 1 d . . .
O1W O 0.7848(10) 0.3039(8) 0.3165(8) 0.156(4) Uani 1 1 d . B 1
H1WA H 0.8144 0.2367 0.3122 0.188 Uiso 1 1 d R B 1
H1WB H 0.8379 0.3632 0.3263 0.234 Uiso 1 1 d R B 1
O1 O 0.4783(7) 0.0427(6) 0.2470(4) 0.0184(17) Uani 0.50 1 d PD . 1
O1A O 0.533(2) -0.0136(18) 0.7315(14) 0.134(8) Uiso 0.50 1 d PD . 1
O2W O 0.8000(15) 0.395(2) 0.2668(10) 0.305(12) Uani 1 1 d . . .
H2WA H 0.8372 0.3398 0.2376 0.365 Uiso 1 1 d R . .
O2 O 0.5539(7) 0.2318(6) 0.3316(4) 0.101(2) Uani 1 1 d D . 1
Zn2 Zn 0.43170(9) 0.33603(8) 0.29242(6) 0.0627(4) 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
Zn1 O1 1.973(7) . ?
Zn1 N10 1.983(7) . ?
Zn1 N3 2.108(7) . ?
Zn1 N4 2.129(7) . ?
Zn1 N2 2.206(7) . ?
Zn1 O1A 2.30(2) 2_656 ?
C1 C2 1.363(15) . ?
C1 C6 1.384(15) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.357(13) . ?
C5 H5A 0.9300 . ?
C6 C7 1.482(13) . ?
C7 N1 1.329(10) . ?
C7 C8 1.379(12) . ?
C8 C9 1.372(11) . ?
C8 H8A 0.9300 . ?
C9 N2 1.343(10) . ?
C9 C10 1.463(12) . ?
C10 N3 1.347(10) . ?
C10 C11 1.382(11) . ?
C11 C12 1.369(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.365(13) . ?
C12 H12A 0.9300 . ?
C13 C14 1.392(11) . ?
C13 H13A 0.9300 . ?
C14 N3 1.332(10) . ?
C14 C15 1.500(11) . ?
C15 N4 1.327(10) . ?
C15 C16 1.371(11) . ?
C16 C17 1.400(12) . ?
C16 H16A 0.9300 . ?
C17 N5 1.346(10) . ?
C17 C18 1.468(12) . ?
C18 C19 1.365(13) . ?
C18 C23 1.391(13) . ?
C19 C20 1.360(16) . ?
C19 H19A 0.9300 . ?
C20 C21 1.401(19) . ?
C20 H20A 0.9300 . ?
C21 C22 1.381(17) . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(13) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C29 1.385(16) . ?
C24 C25 1.412(16) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(19) . ?
C25 H25A 0.9300 . ?
C26 C27 1.339(19) . ?
C26 H26A 0.9300 . ?
C27 C28 1.368(16) . ?
C27 H27A 0.9300 . ?
C28 C29 1.349(14) . ?
C28 H28A 0.9300 . ?
C29 C30 1.497(15) . ?
C30 N6 1.340(12) . ?
C30 C31 1.380(14) . ?
C31 C32 1.371(13) . ?
C31 H31A 0.9300 . ?
C32 N7 1.355(12) . ?
C32 C33 1.466(13) . ?
C33 C34 1.362(13) . ?
C33 N8 1.362(10) . ?
C34 C35 1.381(14) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(13) . ?
C35 H35A 0.9300 . ?
C36 C37 1.400(12) . ?
C36 H36A 0.9300 . ?
C37 N8 1.320(11) . ?
C37 C38 1.451(11) . ?
C38 N9 1.347(10) . ?
C38 C39 1.386(12) . ?
C39 C40 1.384(12) . ?
C39 H39A 0.9300 . ?
C40 N10 1.347(10) . ?
C40 C41 1.489(11) . ?
C41 C46 1.376(11) . ?
C41 C42 1.393(12) . ?
C42 C43 1.364(13) . ?
C42 H42A 0.9300 . ?
C43 C44 1.374(13) . ?
C43 H43A 0.9300 . ?
C44 C45 1.373(13) . ?
C44 H44A 0.9300 . ?
C45 C46 1.375(12) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 O1 1.289(15) . ?
C47 O2 1.376(14) . ?
C47 O1A 1.48(3) 2_656 ?
C47 C48 1.569(10) . ?
C48 C49 1.539(10) . ?
C48 C53 1.83(2) 2_656 ?
C48 H48A 0.9600 . ?
C48 H48B 0.9599 . ?
C49 C53 1.02(3) 2_656 ?
C49 C52 1.418(18) 2_656 ?
C49 C50 1.563(10) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C50 C51 1.497(9) . ?
C50 C52 1.64(3) 2_656 ?
C50 C53 1.82(2) 2_656 ?
C50 H50A 0.9598 . ?
C50 H50B 0.9599 . ?
C51 C50 1.497(9) 2_656 ?
C51 C52 1.523(9) . ?
C51 C52 1.523(9) 2_656 ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C52 C49 1.418(18) 2_656 ?
C52 C53 1.518(10) . ?
C52 C50 1.64(3) 2_656 ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C53 C49 1.02(3) 2_656 ?
C53 C54 1.583(10) . ?
C53 O1A 1.70(3) . ?
C53 C50 1.82(2) 2_656 ?
C53 C48 1.83(2) 2_656 ?
C53 H53A 0.9601 . ?
C53 H53B 0.9600 . ?
C54 O1A 1.410(17) . ?
N1 N2 1.341(10) . ?
N1 H1B 0.8600 . ?
N4 N5 1.362(8) . ?
N5 Zn2 2.016(7) . ?
N6 N7 1.350(10) . ?
N6 H6A 0.8600 . ?
N7 Zn2 2.123(8) . ?
N8 Zn2 2.106(7) . ?
N9 N10 1.371(8) . ?
N9 Zn2 2.163(7) . ?
O1W H1WA 0.9000 . ?
O1W H1WB 0.9000 . ?
O1 O1A 0.62(2) 2_656 ?
O1A O1 0.62(2) 2_656 ?
O1A C47 1.48(3) 2_656 ?
O1A Zn1 2.30(2) 2_656 ?
O2W H1WB 1.2017 . ?
O2W H2WA 0.8999 . ?
O2 Zn2 2.026(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N10 104.8(3) . . ?
O1 Zn1 N3 124.9(3) . . ?
N10 Zn1 N3 130.1(3) . . ?
O1 Zn1 N4 99.8(3) . . ?
N10 Zn1 N4 94.6(3) . . ?
N3 Zn1 N4 75.1(3) . . ?
O1 Zn1 N2 96.0(3) . . ?
N10 Zn1 N2 107.3(3) . . ?
N3 Zn1 N2 73.6(3) . . ?
N4 Zn1 N2 148.6(3) . . ?
O1 Zn1 O1A 14.1(6) . 2_656 ?
N10 Zn1 O1A 98.7(6) . 2_656 ?
N3 Zn1 O1A 130.5(6) . 2_656 ?
N4 Zn1 O1A 113.2(5) . 2_656 ?
N2 Zn1 O1A 85.9(6) . 2_656 ?
C2 C1 C6 120.3(11) . . ?
C2 C1 H1A 119.8 . . ?
C6 C1 H1A 119.8 . . ?
C3 C2 C1 121.9(12) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 118.1(12) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 C5 120.8(12) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 120.1(12) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 118.5(11) . . ?
C5 C6 C7 120.6(10) . . ?
C1 C6 C7 120.9(9) . . ?
N1 C7 C8 106.0(8) . . ?
N1 C7 C6 122.5(9) . . ?
C8 C7 C6 131.5(8) . . ?
C9 C8 C7 106.3(8) . . ?
C9 C8 H8A 126.9 . . ?
C7 C8 H8A 126.9 . . ?
N2 C9 C8 110.1(8) . . ?
N2 C9 C10 116.5(7) . . ?
C8 C9 C10 133.4(8) . . ?
N3 C10 C11 121.4(9) . . ?
N3 C10 C9 112.7(7) . . ?
C11 C10 C9 125.9(8) . . ?
C12 C11 C10 118.6(9) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C13 C12 C11 120.8(9) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C12 C13 C14 117.9(9) . . ?
C12 C13 H13A 121.1 . . ?
C14 C13 H13A 121.1 . . ?
N3 C14 C13 122.1(8) . . ?
N3 C14 C15 112.4(7) . . ?
C13 C14 C15 125.5(9) . . ?
N4 C15 C16 112.2(7) . . ?
N4 C15 C14 115.7(7) . . ?
C16 C15 C14 132.0(8) . . ?
C15 C16 C17 103.6(7) . . ?
C15 C16 H16A 128.2 . . ?
C17 C16 H16A 128.2 . . ?
N5 C17 C16 108.6(7) . . ?
N5 C17 C18 122.1(8) . . ?
C16 C17 C18 129.3(8) . . ?
C19 C18 C23 118.9(9) . . ?
C19 C18 C17 120.2(10) . . ?
C23 C18 C17 121.0(8) . . ?
C20 C19 C18 122.6(12) . . ?
C20 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C19 C20 C21 116.4(12) . . ?
C19 C20 H20A 121.8 . . ?
C21 C20 H20A 121.8 . . ?
C22 C21 C20 122.9(11) . . ?
C22 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
C23 C22 C21 117.6(12) . . ?
C23 C22 H22A 121.2 . . ?
C21 C22 H22A 121.2 . . ?
C22 C23 C18 121.4(10) . . ?
C22 C23 H23A 119.3 . . ?
C18 C23 H23A 119.3 . . ?
C29 C24 C25 118.6(13) . . ?
C29 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 119.1(15) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C27 C26 C25 120.5(14) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.4(14) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C29 C28 C27 121.4(14) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C28 C29 C24 119.9(12) . . ?
C28 C29 C30 120.9(12) . . ?
C24 C29 C30 119.1(11) . . ?
N6 C30 C31 108.5(9) . . ?
N6 C30 C29 122.0(11) . . ?
C31 C30 C29 129.5(10) . . ?
C32 C31 C30 105.7(9) . . ?
C32 C31 H31A 127.2 . . ?
C30 C31 H31A 127.2 . . ?
N7 C32 C31 109.3(9) . . ?
N7 C32 C33 116.8(8) . . ?
C31 C32 C33 133.9(9) . . ?
C34 C33 N8 120.7(10) . . ?
C34 C33 C32 126.2(9) . . ?
N8 C33 C32 113.2(8) . . ?
C33 C34 C35 118.5(9) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C36 C35 C34 120.7(10) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 118.6(10) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
N8 C37 C36 120.0(8) . . ?
N8 C37 C38 113.8(8) . . ?
C36 C37 C38 126.1(9) . . ?
N9 C38 C39 111.0(7) . . ?
N9 C38 C37 115.5(8) . . ?
C39 C38 C37 133.5(8) . . ?
C40 C39 C38 103.6(8) . . ?
C40 C39 H39A 128.2 . . ?
C38 C39 H39A 128.2 . . ?
N10 C40 C39 110.6(8) . . ?
N10 C40 C41 120.8(7) . . ?
C39 C40 C41 128.6(9) . . ?
C46 C41 C42 118.6(8) . . ?
C46 C41 C40 120.4(8) . . ?
C42 C41 C40 121.0(8) . . ?
C43 C42 C41 120.1(9) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 121.0(9) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C43 119.2(9) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 120.2(9) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.8(9) . . ?
C45 C46 H46A 119.6 . . ?
C41 C46 H46A 119.6 . . ?
O1 C47 O2 135.6(12) . . ?
O1 C47 O1A 24.5(9) . 2_656 ?
O2 C47 O1A 148.5(16) . 2_656 ?
O1 C47 C48 106.1(13) . . ?
O2 C47 C48 116.2(14) . . ?
O1A C47 C48 94.3(14) 2_656 . ?
C49 C48 C47 107.9(9) . . ?
C49 C48 C53 33.8(10) . 2_656 ?
C47 C48 C53 77.4(10) . 2_656 ?
C49 C48 H48A 100.3 . . ?
C47 C48 H48A 109.2 . . ?
C53 C48 H48A 124.8 2_656 . ?
C49 C48 H48B 117.3 . . ?
C47 C48 H48B 113.5 . . ?
C53 C48 H48B 119.7 2_656 . ?
H48A C48 H48B 107.7 . . ?
C53 C49 C52 75.1(13) 2_656 2_656 ?
C53 C49 C48 89.1(13) 2_656 . ?
C52 C49 C48 163.4(15) 2_656 . ?
C53 C49 C50 86.9(14) 2_656 . ?
C52 C49 C50 66.7(10) 2_656 . ?
C48 C49 C50 107.9(9) . . ?
C53 C49 H49A 144.8 2_656 . ?
C52 C49 H49A 84.5 2_656 . ?
C48 C49 H49A 111.8 . . ?
C50 C49 H49A 111.1 . . ?
C53 C49 H49B 34.5 2_656 . ?
C52 C49 H49B 64.0 2_656 . ?
C48 C49 H49B 105.6 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 110.5 . . ?
C51 C50 C49 110.2(10) . . ?
C51 C50 C52 57.8(7) . 2_656 ?
C49 C50 C52 52.4(7) . 2_656 ?
C51 C50 C53 99.6(11) . 2_656 ?
C49 C50 C53 34.0(10) . 2_656 ?
C52 C50 C53 51.7(7) 2_656 2_656 ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 107.6 . . ?
C52 C50 H50A 121.7 2_656 . ?
C53 C50 H50A 81.6 2_656 . ?
C51 C50 H50B 113.6 . . ?
C49 C50 H50B 107.6 . . ?
C52 C50 H50B 129.1 2_656 . ?
C53 C50 H50B 138.4 2_656 . ?
H50A C50 H50B 108.8 . . ?
C50 C51 C50 179.999(3) . 2_656 ?
C50 C51 C52 114.1(9) . . ?
C50 C51 C52 66.0(9) 2_656 . ?
C50 C51 C52 66.0(9) . 2_656 ?
C50 C51 C52 114.0(9) 2_656 2_656 ?
C52 C51 C52 180.0(12) . 2_656 ?
C50 C51 H51A 104.3 . . ?
C50 C51 H51A 75.7 2_656 . ?
C52 C51 H51A 105.7 . . ?
C52 C51 H51A 74.3 2_656 . ?
C50 C51 H51B 108.9 . . ?
C50 C51 H51B 71.1 2_656 . ?
C52 C51 H51B 116.4 . . ?
C52 C51 H51B 63.6 2_656 . ?
H51A C51 H51B 106.3 . . ?
C49 C52 C53 40.4(12) 2_656 . ?
C49 C52 C51 117.1(14) 2_656 . ?
C53 C52 C51 113.4(10) . . ?
C49 C52 C50 60.9(10) 2_656 2_656 ?
C53 C52 C50 70.1(12) . 2_656 ?
C51 C52 C50 56.3(6) . 2_656 ?
C49 C52 H52A 75.6 2_656 . ?
C53 C52 H52A 115.6 . . ?
C51 C52 H52A 99.2 . . ?
C50 C52 H52A 87.2 2_656 . ?
C49 C52 H52B 125.0 2_656 . ?
C53 C52 H52B 105.8 . . ?
C51 C52 H52B 116.7 . . ?
C50 C52 H52B 166.2 2_656 . ?
H52A C52 H52B 106.2 . . ?
C49 C53 C52 64.5(11) 2_656 . ?
C49 C53 C54 167(2) 2_656 . ?
C52 C53 C54 109.3(10) . . ?
C49 C53 O1A 134.9(13) 2_656 . ?
C52 C53 O1A 160.0(13) . . ?
C54 C53 O1A 50.7(8) . . ?
C49 C53 C50 59.1(11) 2_656 2_656 ?
C52 C53 C50 58.2(11) . 2_656 ?
C54 C53 C50 129.1(14) . 2_656 ?
O1A C53 C50 131.2(17) . 2_656 ?
C49 C53 C48 57.1(10) 2_656 2_656 ?
C52 C53 C48 121.4(13) . 2_656 ?
C54 C53 C48 128.8(10) . 2_656 ?
O1A C53 C48 78.5(10) . 2_656 ?
C50 C53 C48 86.8(10) 2_656 2_656 ?
C49 C53 H53A 75.9 2_656 . ?
C52 C53 H53A 111.9 . . ?
C54 C53 H53A 117.2 . . ?
O1A C53 H53A 81.9 . . ?
C50 C53 H53A 54.1 2_656 . ?
C48 C53 H53A 50.4 2_656 . ?
C49 C53 H53B 63.5 2_656 . ?
C52 C53 H53B 100.4 . . ?
C54 C53 H53B 108.0 . . ?
O1A C53 H53B 88.1 . . ?
C50 C53 H53B 122.5 2_656 . ?
C48 C53 H53B 58.3 2_656 . ?
H53A C53 H53B 108.6 . . ?
O1A C54 C53 69.1(13) . . ?
C7 N1 N2 112.6(8) . . ?
C7 N1 H1B 123.7 . . ?
N2 N1 H1B 123.7 . . ?
N1 N2 C9 105.0(7) . . ?
N1 N2 Zn1 138.9(6) . . ?
C9 N2 Zn1 115.7(6) . . ?
C14 N3 C10 119.1(7) . . ?
C14 N3 Zn1 119.6(5) . . ?
C10 N3 Zn1 121.2(6) . . ?
C15 N4 N5 106.4(7) . . ?
C15 N4 Zn1 117.2(5) . . ?
N5 N4 Zn1 136.4(5) . . ?
C17 N5 N4 109.2(7) . . ?
C17 N5 Zn2 138.7(6) . . ?
N4 N5 Zn2 112.0(5) . . ?
C30 N6 N7 109.3(9) . . ?
C30 N6 H6A 125.3 . . ?
N7 N6 H6A 125.3 . . ?
N6 N7 C32 107.1(8) . . ?
N6 N7 Zn2 136.9(7) . . ?
C32 N7 Zn2 115.6(7) . . ?
C37 N8 C33 121.4(8) . . ?
C37 N8 Zn2 120.5(6) . . ?
C33 N8 Zn2 118.0(6) . . ?
C38 N9 N10 107.0(6) . . ?
C38 N9 Zn2 116.4(5) . . ?
N10 N9 Zn2 136.5(5) . . ?
C40 N10 N9 107.7(6) . . ?
C40 N10 Zn1 140.4(6) . . ?
N9 N10 Zn1 111.3(5) . . ?
H1WA O1W H1WB 120.0 . . ?
O1A O1 C47 96(3) 2_656 . ?
O1A O1 Zn1 115(3) 2_656 . ?
C47 O1 Zn1 130.6(8) . . ?
O1 O1A C54 160(3) 2_656 . ?
O1 O1A C47 60(2) 2_656 2_656 ?
C54 O1A C47 135(2) . 2_656 ?
O1 O1A C53 140(3) 2_656 . ?
C54 O1A C53 60.3(9) . . ?
C47 O1A C53 84.0(15) 2_656 . ?
O1 O1A Zn1 51(2) 2_656 2_656 ?
C54 O1A Zn1 108.3(13) . 2_656 ?
C47 O1A Zn1 101.8(12) 2_656 2_656 ?
C53 O1A Zn1 166.2(13) . 2_656 ?
H1WB O2W H2WA 88.8 . . ?
C47 O2 Zn2 128.6(8) . . ?
N5 Zn2 O2 103.0(3) . . ?
N5 Zn2 N8 134.7(3) . . ?
O2 Zn2 N8 121.6(3) . . ?
N5 Zn2 N7 109.6(3) . . ?
O2 Zn2 N7 95.1(3) . . ?
N8 Zn2 N7 76.3(3) . . ?
N5 Zn2 N9 93.5(3) . . ?
O2 Zn2 N9 98.1(3) . . ?
N8 Zn2 N9 73.8(3) . . ?
N7 Zn2 N9 150.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.491
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.098
_database_code_depnum_ccdc_archive 'CCDC 928255'
