# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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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.
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data_CCDC

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H46 Co N6 O10'
_chemical_formula_weight         853.78

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   12.937(8)
_cell_length_b                   11.150(7)
_cell_length_c                   17.445(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.80(3)
_cell_angle_gamma                90.00
_cell_volume                     2015(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2015
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             894
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9165
_exptl_absorpt_correction_T_max  0.9298
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10677
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3922
_reflns_number_gt                2533
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0010P)²+4.8000P] 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         3922
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.0000 1.0000 1.0000 0.0335(2) Uani 1 2 d S . .
O1 O 0.2344(3) 0.5960(2) 0.8656(2) 0.0571(9) Uani 1 1 d . . .
O2 O 0.0292(3) 1.1788(2) 0.9801(2) 0.0420(7) Uani 1 1 d . . .
O3 O -0.1674(3) 1.2345(2) 0.8567(2) 0.0546(8) Uani 1 1 d . . .
O1W O 0.1944(3) 0.9939(3) 1.1199(2) 0.0493(8) Uani 1 1 d . . .
H1WA H 0.2090 0.9303 1.1483 0.074 Uiso 1 1 d R . .
N1 N 0.0553(3) 0.9283(3) 0.9164(2) 0.0377(8) Uani 1 1 d . . .
N2 N 0.0611(3) 0.7976(3) 0.8235(2) 0.0357(8) Uani 1 1 d . . .
C1 C 0.0039(4) 0.8326(3) 0.8635(3) 0.0387(10) Uani 1 1 d . . .
H1 H -0.0657 0.7923 0.8543 0.046 Uiso 1 1 calc R . .
C2 C 0.1538(4) 0.9592(3) 0.9113(3) 0.0341(9) Uani 1 1 d . . .
C3 C 0.2410(4) 1.0528(3) 0.9536(3) 0.0451(11) Uani 1 1 d . . .
H3 H 0.2394 1.1077 0.9930 0.054 Uiso 1 1 calc R . .
C4 C 0.3293(5) 1.0615(4) 0.9354(3) 0.0552(12) Uani 1 1 d . . .
H4 H 0.3890 1.1237 0.9630 0.066 Uiso 1 1 calc R . .
C5 C 0.3326(5) 0.9800(4) 0.8768(4) 0.0589(13) Uani 1 1 d . . .
H5 H 0.3950 0.9887 0.8665 0.071 Uiso 1 1 calc R . .
C6 C 0.2468(4) 0.8874(4) 0.8337(3) 0.0467(11) Uani 1 1 d . . .
H6 H 0.2479 0.8336 0.7935 0.056 Uiso 1 1 calc R . .
C7 C 0.1589(4) 0.8782(3) 0.8531(3) 0.0344(9) Uani 1 1 d . . .
C8 C 0.0306(4) 0.6878(3) 0.7684(3) 0.0470(11) Uani 1 1 d . . .
H8A H 0.0502 0.6991 0.7232 0.056 Uiso 1 1 calc R . .
H8B H -0.0611 0.6716 0.7322 0.056 Uiso 1 1 calc R . .
C9 C 0.1047(4) 0.5822(3) 0.8308(3) 0.0503(12) Uani 1 1 d . . .
H9A H 0.0990 0.5785 0.8837 0.060 Uiso 1 1 calc R . .
H9B H 0.0695 0.5085 0.7942 0.060 Uiso 1 1 calc R . .
C10 C 0.3233(5) 0.5178(4) 0.9335(4) 0.0539(12) Uani 1 1 d . . .
C11 C 0.4502(4) 0.5368(3) 0.9632(4) 0.0525(13) Uani 1 1 d . . .
C12 C 0.4806(5) 0.6258(4) 0.9227(4) 0.0660(15) Uani 1 1 d . . .
H12 H 0.4157 0.6735 0.8733 0.079 Uiso 1 1 calc R . .
C13 C 0.6041(5) 0.6420(4) 0.9557(4) 0.0735(17) Uani 1 1 d . . .
H13 H 0.6230 0.7025 0.9292 0.088 Uiso 1 1 calc R . .
C14 C 0.2957(5) 0.4287(4) 0.9720(4) 0.0654(15) Uani 1 1 d . . .
H14 H 0.2112 0.4153 0.9503 0.078 Uiso 1 1 calc R . .
C15 C 0.0903(4) 1.4114(3) 1.0505(3) 0.0403(10) Uani 1 1 d . . .
H15 H 0.1518 1.3517 1.0852 0.048 Uiso 1 1 calc R . .
C16 C -0.0259(4) 1.3830(3) 0.9662(3) 0.0350(10) Uani 1 1 d . . .
C17 C -0.1172(4) 1.4724(3) 0.9155(3) 0.0415(10) Uani 1 1 d . . .
H17 H -0.1967 1.4541 0.8584 0.050 Uiso 1 1 calc R . .
C18 C -0.0578(5) 1.2550(3) 0.9307(3) 0.0375(10) Uani 1 1 d . . .
O4 O 0.7053(5) 0.8202(5) 0.7563(5) 0.152(2) Uani 1 1 d . . .
N3 N 0.4948(5) 0.7852(4) 0.6729(3) 0.0737(13) Uani 1 1 d . . .
C19 C 0.3830(6) 0.7321(6) 0.5873(5) 0.102(2) Uani 1 1 d . . .
H19A H 0.4029 0.7125 0.5438 0.154 Uiso 1 1 calc R . .
H19B H 0.3125 0.7880 0.5573 0.154 Uiso 1 1 calc R . .
H19C H 0.3592 0.6605 0.6038 0.154 Uiso 1 1 calc R . .
C20 C 0.4891(9) 0.8638(8) 0.7398(7) 0.170(4) Uani 1 1 d . . .
H20A H 0.5751 0.8789 0.7962 0.254 Uiso 1 1 calc R . .
H20B H 0.4401 0.8245 0.7574 0.254 Uiso 1 1 calc R . .
H20C H 0.4485 0.9385 0.7088 0.254 Uiso 1 1 calc R . .
C21 C 0.6060(8) 0.7822(6) 0.6896(5) 0.109(3) Uani 1 1 d . . .
H21 H 0.6085 0.7453 0.6429 0.130 Uiso 1 1 calc R . .
H1WB H 0.216(7) 1.034(6) 1.160(5) 0.13(3) Uiso 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
Co1 O2 2.097(3) 3_577 ?
Co1 O2 2.097(3) . ?
Co1 O1W 2.098(4) 3_577 ?
Co1 O1W 2.098(4) . ?
Co1 N1 2.128(3) 3_577 ?
Co1 N1 2.128(3) . ?
O1 C10 1.362(5) . ?
O1 C9 1.409(5) . ?
O2 C18 1.252(5) . ?
O3 C18 1.239(5) . ?
O1W H1WA 0.8201 . ?
O1W H1WB 0.74(6) . ?
N1 C1 1.303(5) . ?
N1 C2 1.374(5) . ?
N2 C1 1.343(4) . ?
N2 C7 1.375(5) . ?
N2 C8 1.458(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.358(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.497(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.361(6) . ?
C10 C11 1.411(6) . ?
C11 C12 1.404(6) . ?
C11 C11 1.414(9) 3_667 ?
C12 C13 1.347(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(7) 3_667 ?
C13 H13 0.9300 . ?
C14 C13 1.390(7) 3_667 ?
C14 H14 0.9300 . ?
C15 C16 1.369(6) . ?
C15 C17 1.380(5) 3_587 ?
C15 H15 0.9300 . ?
C16 C17 1.385(5) . ?
C16 C18 1.512(5) . ?
C17 C15 1.380(5) 3_587 ?
C17 H17 0.9300 . ?
O4 C21 1.180(7) . ?
N3 C21 1.285(8) . ?
N3 C19 1.444(7) . ?
N3 C20 1.497(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 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
O2 Co1 O2 180.00 3_577 . ?
O2 Co1 O1W 88.19(12) 3_577 3_577 ?
O2 Co1 O1W 91.81(12) . 3_577 ?
O2 Co1 O1W 91.81(12) 3_577 . ?
O2 Co1 O1W 88.19(12) . . ?
O1W Co1 O1W 180.00 3_577 . ?
O2 Co1 N1 94.37(11) 3_577 3_577 ?
O2 Co1 N1 85.63(11) . 3_577 ?
O1W Co1 N1 88.63(14) 3_577 3_577 ?
O1W Co1 N1 91.37(14) . 3_577 ?
O2 Co1 N1 85.63(11) 3_577 . ?
O2 Co1 N1 94.37(11) . . ?
O1W Co1 N1 91.37(14) 3_577 . ?
O1W Co1 N1 88.63(14) . . ?
N1 Co1 N1 180.00 3_577 . ?
C10 O1 C9 118.1(3) . . ?
C18 O2 Co1 125.6(3) . . ?
Co1 O1W H1WA 109.6 . . ?
Co1 O1W H1WB 118(6) . . ?
H1WA O1W H1WB 97.7 . . ?
C1 N1 C2 105.0(3) . . ?
C1 N1 Co1 123.7(3) . . ?
C2 N1 Co1 131.0(3) . . ?
C1 N2 C7 106.5(3) . . ?
C1 N2 C8 124.8(3) . . ?
C7 N2 C8 128.4(3) . . ?
N1 C1 N2 113.6(3) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
N1 C2 C3 130.3(4) . . ?
N1 C2 C7 109.6(3) . . ?
C3 C2 C7 120.0(4) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 121.8(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 116.3(4) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
C6 C7 N2 132.0(4) . . ?
C6 C7 C2 122.7(4) . . ?
N2 C7 C2 105.3(3) . . ?
N2 C8 C9 112.3(4) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
O1 C9 C8 107.8(3) . . ?
O1 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O1 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.5 . . ?
C14 C10 O1 124.2(4) . . ?
C14 C10 C11 121.3(4) . . ?
O1 C10 C11 114.4(4) . . ?
C12 C11 C10 122.5(4) . . ?
C12 C11 C11 119.3(5) . 3_667 ?
C10 C11 C11 118.2(5) . 3_667 ?
C13 C12 C11 119.9(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 122.3(5) . 3_667 ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 3_667 . ?
C10 C14 C13 118.9(5) . 3_667 ?
C10 C14 H14 120.5 . . ?
C13 C14 H14 120.5 3_667 . ?
C16 C15 C17 120.7(4) . 3_587 ?
C16 C15 H15 119.7 . . ?
C17 C15 H15 119.7 3_587 . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 C18 120.8(4) . . ?
C17 C16 C18 119.9(4) . . ?
C15 C17 C16 120.2(4) 3_587 . ?
C15 C17 H17 119.9 3_587 . ?
C16 C17 H17 119.9 . . ?
O3 C18 O2 126.0(4) . . ?
O3 C18 C16 117.5(4) . . ?
O2 C18 C16 116.5(4) . . ?
C21 N3 C19 121.0(5) . . ?
C21 N3 C20 114.2(6) . . ?
C19 N3 C20 124.0(6) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 N3 128.5(7) . . ?
O4 C21 H21 115.7 . . ?
N3 C21 H21 115.7 . . ?

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
O2 Co1 O2 C18 -60(100) 3_577 . . . ?
O1W Co1 O2 C18 18.0(3) 3_577 . . . ?
O1W Co1 O2 C18 -162.0(3) . . . . ?
N1 Co1 O2 C18 -70.5(3) 3_577 . . . ?
N1 Co1 O2 C18 109.5(3) . . . . ?
O2 Co1 N1 C1 34.3(3) 3_577 . . . ?
O2 Co1 N1 C1 -145.7(3) . . . . ?
O1W Co1 N1 C1 -53.8(3) 3_577 . . . ?
O1W Co1 N1 C1 126.2(3) . . . . ?
N1 Co1 N1 C1 38(100) 3_577 . . . ?
O2 Co1 N1 C2 -138.7(3) 3_577 . . . ?
O2 Co1 N1 C2 41.3(3) . . . . ?
O1W Co1 N1 C2 133.2(3) 3_577 . . . ?
O1W Co1 N1 C2 -46.8(3) . . . . ?
N1 Co1 N1 C2 -135(100) 3_577 . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
Co1 N1 C1 N2 -174.5(2) . . . . ?
C7 N2 C1 N1 0.0(5) . . . . ?
C8 N2 C1 N1 174.1(4) . . . . ?
C1 N1 C2 C3 -179.7(4) . . . . ?
Co1 N1 C2 C3 -5.7(6) . . . . ?
C1 N1 C2 C7 0.0(4) . . . . ?
Co1 N1 C2 C7 174.0(3) . . . . ?
N1 C2 C3 C4 -180.0 . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C5 C6 C7 N2 -179.6(4) . . . . ?
C5 C6 C7 C2 1.5(6) . . . . ?
C1 N2 C7 C6 -179.0(4) . . . . ?
C8 N2 C7 C6 7.1(7) . . . . ?
C1 N2 C7 C2 0.1(4) . . . . ?
C8 N2 C7 C2 -173.8(4) . . . . ?
N1 C2 C7 C6 179.1(4) . . . . ?
C3 C2 C7 C6 -1.1(6) . . . . ?
N1 C2 C7 N2 -0.1(4) . . . . ?
C3 C2 C7 N2 179.7(4) . . . . ?
C1 N2 C8 C9 -86.0(5) . . . . ?
C7 N2 C8 C9 86.9(5) . . . . ?
C10 O1 C9 C8 172.1(4) . . . . ?
N2 C8 C9 O1 -71.9(4) . . . . ?
C9 O1 C10 C14 -1.8(7) . . . . ?
C9 O1 C10 C11 179.0(4) . . . . ?
C14 C10 C11 C12 178.2(5) . . . . ?
O1 C10 C11 C12 -2.6(7) . . . . ?
C14 C10 C11 C11 -2.2(8) . . . 3_667 ?
O1 C10 C11 C11 177.0(5) . . . 3_667 ?
C10 C11 C12 C13 178.2(5) . . . . ?
C11 C11 C12 C13 -1.4(9) 3_667 . . . ?
C11 C12 C13 C14 1.5(9) . . . 3_667 ?
O1 C10 C14 C13 -176.9(5) . . . 3_667 ?
C11 C10 C14 C13 2.2(8) . . . 3_667 ?
C17 C15 C16 C17 -0.5(6) 3_587 . . . ?
C17 C15 C16 C18 -177.5(3) 3_587 . . . ?
C15 C16 C17 C15 0.5(6) . . . 3_587 ?
C18 C16 C17 C15 177.6(3) . . . 3_587 ?
Co1 O2 C18 O3 -33.0(5) . . . . ?
Co1 O2 C18 C16 145.9(3) . . . . ?
C15 C16 C18 O3 176.1(4) . . . . ?
C17 C16 C18 O3 -1.0(5) . . . . ?
C15 C16 C18 O2 -2.9(5) . . . . ?
C17 C16 C18 O2 -180.0 . . . . ?
C19 N3 C21 O4 -179.0(8) . . . . ?
C20 N3 C21 O4 10.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O3 0.82 1.90 2.635(4) 148.4 3_577
O1W H1WB O4 0.74(6) 2.00(6) 2.700(6) 158(7) 3_677

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 919447'
#######################################################################
#
#                 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_CCDDC

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 Co N4 O8'
_chemical_formula_weight         703.55

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           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.753(6)
_cell_length_b                   14.101(8)
_cell_length_c                   14.740(8)
_cell_angle_alpha                116.334(10)
_cell_angle_beta                 108.889(10)
_cell_angle_gamma                90.034(10)
_cell_volume                     1694.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1108
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      21.10

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8765
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9011
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1378
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6455
_reflns_number_gt                3562
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0000P)²+14.3753P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0261(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6455
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1153
_refine_ls_wR_factor_ref         0.2598
_refine_ls_wR_factor_gt          0.2370
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O1W O 0.6029(6) 0.5939(4) 0.6561(5) 0.0455(15) Uani 1 1 d . . .
C1 C 0.6308(9) 0.6044(7) 0.4204(7) 0.047(2) Uani 1 1 d . . .
H1 H 0.5499 0.5502 0.3876 0.056 Uiso 1 1 calc R . .
C2 C 0.7938(8) 0.7453(7) 0.5373(7) 0.041(2) Uani 1 1 d . . .
C3 C 0.8303(9) 0.6972(7) 0.4450(7) 0.044(2) Uani 1 1 d . . .
C4 C 0.9540(10) 0.7365(9) 0.4384(9) 0.061(3) Uani 1 1 d . . .
H4 H 0.9789 0.7035 0.3769 0.073 Uiso 1 1 calc R . .
C5 C 1.0387(11) 0.8287(10) 0.5300(10) 0.080(4) Uani 1 1 d . . .
H5 H 1.1238 0.8586 0.5301 0.096 Uiso 1 1 calc R . .
C6 C 1.0001(12) 0.8799(10) 0.6246(11) 0.080(4) Uani 1 1 d . . .
H6 H 1.0584 0.9423 0.6849 0.096 Uiso 1 1 calc R . .
C7 C 0.8770(10) 0.8356(8) 0.6240(8) 0.055(3) Uani 1 1 d . . .
H7 H 0.8497 0.8679 0.6843 0.066 Uiso 1 1 calc R . .
C8 C 0.7170(10) 0.5319(8) 0.2648(7) 0.057(3) Uani 1 1 d . . .
H8A H 0.7543 0.4694 0.2683 0.068 Uiso 1 1 calc R . .
H8B H 0.7809 0.5630 0.2429 0.068 Uiso 1 1 calc R . .
C9 C 0.5668(10) 0.4965(8) 0.1804(8) 0.055(3) Uani 1 1 d . . .
H9A H 0.5693 0.4434 0.1111 0.066 Uiso 1 1 calc R . .
H9B H 0.5012 0.4642 0.2003 0.066 Uiso 1 1 calc R . .
C10 C 0.3871(10) 0.5693(8) 0.0929(8) 0.053(2) Uani 1 1 d . . .
C11 C 0.3505(10) 0.6609(8) 0.0861(8) 0.057(3) Uani 1 1 d . . .
H11 H 0.4125 0.7265 0.1344 0.068 Uiso 1 1 calc R . .
C12 C 0.2240(11) 0.6551(8) 0.0091(9) 0.060(3) Uani 1 1 d . . .
H12 H 0.2021 0.7168 0.0032 0.072 Uiso 1 1 calc R . .
C13 C 0.1258(10) 0.5591(8) -0.0615(8) 0.053(2) Uani 1 1 d . . .
C14 C 0.1640(10) 0.4673(8) -0.0540(7) 0.048(2) Uani 1 1 d . . .
C15 C 0.2965(11) 0.4741(8) 0.0242(8) 0.057(3) Uani 1 1 d . . .
H15 H 0.3226 0.4126 0.0291 0.068 Uiso 1 1 calc R . .
C16 C 0.0645(10) 0.3670(8) -0.1270(8) 0.055(2) Uani 1 1 d . . .
H16 H 0.0884 0.3041 -0.1245 0.066 Uiso 1 1 calc R . .
C17 C -0.0640(10) 0.3659(8) -0.1990(8) 0.054(2) Uani 1 1 d . . .
C18 C -0.1022(11) 0.4562(9) -0.2070(8) 0.060(3) Uani 1 1 d . . .
H18 H -0.1915 0.4526 -0.2578 0.072 Uiso 1 1 calc R . .
C19 C -0.0092(11) 0.5499(9) -0.1409(9) 0.063(3) Uani 1 1 d . . .
H19 H -0.0346 0.6106 -0.1476 0.076 Uiso 1 1 calc R . .
C20 C -0.1419(11) 0.1738(9) -0.2791(8) 0.060(3) Uani 1 1 d . . .
H20A H -0.1087 0.1772 -0.2079 0.072 Uiso 1 1 calc R . .
H20B H -0.0684 0.1487 -0.3116 0.072 Uiso 1 1 calc R . .
C21 C -0.2900(10) 0.1007(8) -0.3510(8) 0.057(3) Uani 1 1 d . . .
H21A H -0.2778 0.0278 -0.3652 0.069 Uiso 1 1 calc R . .
H21B H -0.3570 0.1221 -0.3119 0.069 Uiso 1 1 calc R . .
C22 C -0.4198(10) 0.1796(8) -0.4666(8) 0.049(2) Uani 1 1 d . . .
H22 H -0.4365 0.2387 -0.4115 0.059 Uiso 1 1 calc R . .
C23 C -0.3530(9) 0.0283(7) -0.5524(8) 0.047(2) Uani 1 1 d . . .
C24 C -0.2977(10) -0.0675(9) -0.5848(10) 0.063(3) Uani 1 1 d . . .
H24 H -0.2520 -0.0928 -0.5359 0.076 Uiso 1 1 calc R . .
C25 C -0.3137(13) -0.1232(10) -0.6927(10) 0.076(3) Uani 1 1 d . . .
H25 H -0.2826 -0.1892 -0.7194 0.091 Uiso 1 1 calc R . .
C26 C -0.3775(12) -0.0788(9) -0.7613(9) 0.067(3) Uani 1 1 d . . .
H26 H -0.3826 -0.1152 -0.8329 0.081 Uiso 1 1 calc R . .
C27 C -0.4324(10) 0.0142(8) -0.7299(8) 0.057(3) Uani 1 1 d . . .
H27 H -0.4780 0.0398 -0.7785 0.069 Uiso 1 1 calc R . .
C28 C -0.4169(9) 0.0683(7) -0.6224(7) 0.041(2) Uani 1 1 d . . .
C29 C 0.2772(9) 0.6206(7) 0.5527(8) 0.045(2) Uani 1 1 d . . .
C30 C 0.1326(8) 0.5584(7) 0.5237(7) 0.040(2) Uani 1 1 d . . .
C31 C 0.0603(8) 0.5931(7) 0.5965(7) 0.042(2) Uani 1 1 d . . .
H31 H 0.1009 0.6564 0.6614 0.050 Uiso 1 1 calc R . .
C32 C -0.0708(8) 0.5356(7) 0.5746(7) 0.040(2) Uani 1 1 d . . .
H32 H -0.1177 0.5592 0.6247 0.048 Uiso 1 1 calc R . .
C33 C 0.7764(10) 0.8200(8) 0.8337(8) 0.056(3) Uani 1 1 d . . .
C34 C 0.8897(9) 0.9146(7) 0.9207(7) 0.050(2) Uani 1 1 d . . .
C35 C 0.8914(11) 1.0103(8) 0.9214(9) 0.067(3) Uani 1 1 d . . .
H35 H 0.8181 1.0189 0.8680 0.080 Uiso 1 1 calc R . .
C36 C 1.0002(12) 0.9053(8) 1.0003(9) 0.077(4) Uani 1 1 d . . .
H36 H 1.0013 0.8397 1.0009 0.092 Uiso 1 1 calc R . .
Co1 Co 0.53535(12) 0.71720(10) 0.61333(10) 0.0387(4) Uani 1 1 d . . .
N1 N 0.6650(7) 0.6834(6) 0.5180(6) 0.0445(18) Uani 1 1 d . . .
N2 N 0.7243(7) 0.6085(6) 0.3708(6) 0.0460(18) Uani 1 1 d . . .
N3 N -0.3538(8) 0.1019(6) -0.4507(6) 0.053(2) Uani 1 1 d . . .
N4 N -0.4588(8) 0.1651(6) -0.5667(6) 0.053(2) Uani 1 1 d . . .
O1 O 0.5172(7) 0.5852(6) 0.1723(6) 0.067(2) Uani 1 1 d . . .
O2 O -0.1682(7) 0.2757(6) -0.2714(6) 0.068(2) Uani 1 1 d . . .
O3 O 0.3369(6) 0.6976(5) 0.6440(5) 0.0508(16) Uani 1 1 d . . .
O4 O 0.3414(6) 0.5910(5) 0.4834(5) 0.0495(16) Uani 1 1 d . . .
O5 O 0.6784(6) 0.8297(5) 0.7610(5) 0.0466(15) Uani 1 1 d . . .
O6 O 0.7849(8) 0.7349(6) 0.8408(6) 0.083(3) Uani 1 1 d . . .
O2W O -0.5000 0.0000 -1.0000 0.259(12) Uiso 1 2 d S . .
O3W O -0.371(4) 0.219(3) -0.872(3) 0.196(12) Uiso 0.50 1 d P . .


_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
O1W Co1 2.136(6) . ?
C1 N1 1.300(11) . ?
C1 N2 1.355(10) . ?
C1 H1 0.9300 . ?
C2 C7 1.340(12) . ?
C2 C3 1.390(12) . ?
C2 N1 1.403(10) . ?
C3 N2 1.372(10) . ?
C3 C4 1.377(12) . ?
C4 C5 1.383(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.433(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.349(13) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.430(11) . ?
C8 C9 1.487(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.382(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.350(13) . ?
C10 O1 1.354(11) . ?
C10 C11 1.377(13) . ?
C11 C12 1.352(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(13) . ?
C13 C19 1.410(13) . ?
C14 C15 1.395(13) . ?
C14 C16 1.440(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(14) . ?
C17 O2 1.371(11) . ?
C18 C19 1.342(14) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O2 1.421(12) . ?
C20 C21 1.520(12) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N3 1.406(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N4 1.316(11) . ?
C22 N3 1.343(12) . ?
C22 H22 0.9300 . ?
C23 C28 1.368(12) . ?
C23 C24 1.392(14) . ?
C23 N3 1.397(12) . ?
C24 C25 1.379(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.400(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.357(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(13) . ?
C27 H27 0.9300 . ?
C28 N4 1.388(11) . ?
C29 O3 1.235(10) . ?
C29 O4 1.284(10) . ?
C29 C30 1.488(11) . ?
C30 C31 1.384(11) . ?
C30 C32 1.396(11) 2_566 ?
C31 C32 1.377(11) . ?
C31 H31 0.9300 . ?
C32 C30 1.396(11) 2_566 ?
C32 H32 0.9300 . ?
C33 O5 1.245(11) . ?
C33 O6 1.250(12) . ?
C33 C34 1.486(12) . ?
C34 C35 1.346(13) . ?
C34 C36 1.368(13) . ?
C35 C36 1.362(13) 2_777 ?
C35 H35 0.9300 . ?
C36 C35 1.362(13) 2_777 ?
C36 H36 0.9300 . ?
Co1 O5 2.041(6) . ?
Co1 N1 2.087(7) . ?
Co1 N4 2.113(9) 2_565 ?
Co1 O3 2.169(5) . ?
Co1 O4 2.246(6) . ?
N4 Co1 2.113(9) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 113.6(7) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
C7 C2 C3 120.6(8) . . ?
C7 C2 N1 131.4(8) . . ?
C3 C2 N1 108.0(7) . . ?
N2 C3 C4 130.4(9) . . ?
N2 C3 C2 106.9(7) . . ?
C4 C3 C2 122.7(9) . . ?
C3 C4 C5 115.1(10) . . ?
C3 C4 H4 122.5 . . ?
C5 C4 H4 122.5 . . ?
C4 C5 C6 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 118.4(10) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C2 C7 C6 120.7(10) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N2 C8 C9 114.3(8) . . ?
N2 C8 H8A 108.7 . . ?
C9 C8 H8A 108.7 . . ?
N2 C8 H8B 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
O1 C9 C8 108.3(8) . . ?
O1 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O1 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C15 C10 O1 125.3(10) . . ?
C15 C10 C11 120.4(9) . . ?
O1 C10 C11 114.2(9) . . ?
C12 C11 C10 119.8(9) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 121.6(10) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 118.1(9) . . ?
C14 C13 C19 118.4(9) . . ?
C12 C13 C19 123.5(10) . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 C16 118.9(9) . . ?
C15 C14 C16 121.4(9) . . ?
C10 C15 C14 120.4(10) . . ?
C10 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C14 118.7(10) . . ?
C17 C16 H16 120.6 . . ?
C14 C16 H16 120.6 . . ?
C16 C17 C18 122.6(9) . . ?
C16 C17 O2 124.1(10) . . ?
C18 C17 O2 113.4(9) . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C13 122.0(10) . . ?
C18 C19 H19 119.0 . . ?
C13 C19 H19 119.0 . . ?
O2 C20 C21 104.4(8) . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
N3 C21 C20 114.2(8) . . ?
N3 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N4 C22 N3 114.3(9) . . ?
N4 C22 H22 122.9 . . ?
N3 C22 H22 122.9 . . ?
C28 C23 C24 122.5(10) . . ?
C28 C23 N3 106.9(8) . . ?
C24 C23 N3 130.6(10) . . ?
C25 C24 C23 117.0(11) . . ?
C25 C24 H24 121.5 . . ?
C23 C24 H24 121.5 . . ?
C24 C25 C26 118.8(11) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 124.1(11) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C28 116.3(10) . . ?
C26 C27 H27 121.8 . . ?
C28 C27 H27 121.8 . . ?
C23 C28 C27 121.2(9) . . ?
C23 C28 N4 109.3(8) . . ?
C27 C28 N4 129.5(9) . . ?
O3 C29 O4 120.4(7) . . ?
O3 C29 C30 120.2(8) . . ?
O4 C29 C30 119.3(8) . . ?
C31 C30 C32 119.6(7) . 2_566 ?
C31 C30 C29 119.3(8) . . ?
C32 C30 C29 121.0(8) 2_566 . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C30 119.2(8) . 2_566 ?
C31 C32 H32 120.4 . . ?
C30 C32 H32 120.4 2_566 . ?
O5 C33 O6 124.1(9) . . ?
O5 C33 C34 119.5(9) . . ?
O6 C33 C34 116.3(9) . . ?
C35 C34 C36 117.8(9) . . ?
C35 C34 C33 121.5(9) . . ?
C36 C34 C33 120.5(9) . . ?
C34 C35 C36 120.4(10) . 2_777 ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 2_777 . ?
C35 C36 C34 121.7(10) 2_777 . ?
C35 C36 H36 119.1 2_777 . ?
C34 C36 H36 119.1 . . ?
O5 Co1 N1 101.6(3) . . ?
O5 Co1 N4 92.5(3) . 2_565 ?
N1 Co1 N4 89.2(3) . 2_565 ?
O5 Co1 O1W 89.8(2) . . ?
N1 Co1 O1W 91.7(3) . . ?
N4 Co1 O1W 177.4(3) 2_565 . ?
O5 Co1 O3 103.6(2) . . ?
N1 Co1 O3 154.7(3) . . ?
N4 Co1 O3 90.8(3) 2_565 . ?
O1W Co1 O3 87.4(2) . . ?
O5 Co1 O4 162.2(2) . . ?
N1 Co1 O4 95.4(2) . . ?
N4 Co1 O4 92.9(3) 2_565 . ?
O1W Co1 O4 84.6(2) . . ?
O3 Co1 O4 59.3(2) . . ?
C1 N1 C2 105.4(7) . . ?
C1 N1 Co1 125.4(6) . . ?
C2 N1 Co1 128.7(6) . . ?
C1 N2 C3 106.1(7) . . ?
C1 N2 C8 126.3(8) . . ?
C3 N2 C8 127.5(7) . . ?
C22 N3 C23 104.9(8) . . ?
C22 N3 C21 126.6(9) . . ?
C23 N3 C21 128.3(9) . . ?
C22 N4 C28 104.6(8) . . ?
C22 N4 Co1 123.7(7) . 2_565 ?
C28 N4 Co1 131.0(6) . 2_565 ?
C10 O1 C9 118.0(8) . . ?
C17 O2 C20 120.7(8) . . ?
C29 O3 Co1 92.4(5) . . ?
C29 O4 Co1 87.7(5) . . ?
C33 O5 Co1 131.0(6) . . ?

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
C7 C2 C3 N2 -179.1(9) . . . . ?
N1 C2 C3 N2 0.8(10) . . . . ?
C7 C2 C3 C4 2.1(15) . . . . ?
N1 C2 C3 C4 -178.1(9) . . . . ?
N2 C3 C4 C5 -179.6(10) . . . . ?
C2 C3 C4 C5 -1.0(15) . . . . ?
C3 C4 C5 C6 -0.3(17) . . . . ?
C4 C5 C6 C7 0.5(19) . . . . ?
C3 C2 C7 C6 -1.8(16) . . . . ?
N1 C2 C7 C6 178.5(10) . . . . ?
C5 C6 C7 C2 0.5(18) . . . . ?
N2 C8 C9 O1 61.2(11) . . . . ?
C15 C10 C11 C12 -1.0(16) . . . . ?
O1 C10 C11 C12 179.2(9) . . . . ?
C10 C11 C12 C13 2.6(16) . . . . ?
C11 C12 C13 C14 -2.8(15) . . . . ?
C11 C12 C13 C19 178.1(10) . . . . ?
C12 C13 C14 C15 1.2(14) . . . . ?
C19 C13 C14 C15 -179.6(9) . . . . ?
C12 C13 C14 C16 -179.4(9) . . . . ?
C19 C13 C14 C16 -0.3(13) . . . . ?
O1 C10 C15 C14 179.3(9) . . . . ?
C11 C10 C15 C14 -0.5(15) . . . . ?
C13 C14 C15 C10 0.4(14) . . . . ?
C16 C14 C15 C10 -178.9(9) . . . . ?
C13 C14 C16 C17 -1.2(13) . . . . ?
C15 C14 C16 C17 178.2(9) . . . . ?
C14 C16 C17 C18 1.4(15) . . . . ?
C14 C16 C17 O2 -179.1(8) . . . . ?
C16 C17 C18 C19 -0.2(16) . . . . ?
O2 C17 C18 C19 -179.7(9) . . . . ?
C17 C18 C19 C13 -1.3(16) . . . . ?
C14 C13 C19 C18 1.6(15) . . . . ?
C12 C13 C19 C18 -179.3(10) . . . . ?
O2 C20 C21 N3 53.2(12) . . . . ?
C28 C23 C24 C25 -1.8(14) . . . . ?
N3 C23 C24 C25 -180.0(9) . . . . ?
C23 C24 C25 C26 2.8(15) . . . . ?
C24 C25 C26 C27 -3.5(17) . . . . ?
C25 C26 C27 C28 2.9(16) . . . . ?
C24 C23 C28 C27 1.3(13) . . . . ?
N3 C23 C28 C27 179.8(8) . . . . ?
C24 C23 C28 N4 -179.0(8) . . . . ?
N3 C23 C28 N4 -0.5(9) . . . . ?
C26 C27 C28 C23 -1.8(13) . . . . ?
C26 C27 C28 N4 178.7(8) . . . . ?
O3 C29 C30 C31 5.4(13) . . . . ?
O4 C29 C30 C31 -177.1(8) . . . . ?
O3 C29 C30 C32 -173.1(8) . . . 2_566 ?
O4 C29 C30 C32 4.5(13) . . . 2_566 ?
C32 C30 C31 C32 1.0(15) 2_566 . . . ?
C29 C30 C31 C32 -177.4(8) . . . . ?
C30 C31 C32 C30 -1.0(15) . . . 2_566 ?
O5 C33 C34 C35 -1.8(16) . . . . ?
O6 C33 C34 C35 -179.9(11) . . . . ?
O5 C33 C34 C36 -178.8(10) . . . . ?
O6 C33 C34 C36 3.1(16) . . . . ?
C36 C34 C35 C36 0(2) . . . 2_777 ?
C33 C34 C35 C36 -177.4(11) . . . 2_777 ?
C35 C34 C36 C35 0(2) . . . 2_777 ?
C33 C34 C36 C35 177.5(11) . . . 2_777 ?
N2 C1 N1 C2 -1.1(11) . . . . ?
N2 C1 N1 Co1 171.7(6) . . . . ?
C7 C2 N1 C1 180.0(10) . . . . ?
C3 C2 N1 C1 0.2(10) . . . . ?
C7 C2 N1 Co1 7.5(15) . . . . ?
C3 C2 N1 Co1 -172.3(6) . . . . ?
O5 Co1 N1 C1 169.1(8) . . . . ?
N4 Co1 N1 C1 -98.6(8) 2_565 . . . ?
O1W Co1 N1 C1 79.0(8) . . . . ?
O3 Co1 N1 C1 -8.5(12) . . . . ?
O4 Co1 N1 C1 -5.7(8) . . . . ?
O5 Co1 N1 C2 -19.9(8) . . . . ?
N4 Co1 N1 C2 72.5(8) 2_565 . . . ?
O1W Co1 N1 C2 -110.0(8) . . . . ?
O3 Co1 N1 C2 162.6(7) . . . . ?
O4 Co1 N1 C2 165.3(7) . . . . ?
N1 C1 N2 C3 1.6(11) . . . . ?
N1 C1 N2 C8 178.5(8) . . . . ?
C4 C3 N2 C1 177.4(10) . . . . ?
C2 C3 N2 C1 -1.4(10) . . . . ?
C4 C3 N2 C8 0.6(16) . . . . ?
C2 C3 N2 C8 -178.2(9) . . . . ?
C9 C8 N2 C1 44.4(14) . . . . ?
C9 C8 N2 C3 -139.4(9) . . . . ?
N4 C22 N3 C23 -1.2(10) . . . . ?
N4 C22 N3 C21 174.3(8) . . . . ?
C28 C23 N3 C22 1.0(9) . . . . ?
C24 C23 N3 C22 179.3(9) . . . . ?
C28 C23 N3 C21 -174.4(8) . . . . ?
C24 C23 N3 C21 3.9(15) . . . . ?
C20 C21 N3 C22 -75.6(12) . . . . ?
C20 C21 N3 C23 98.9(11) . . . . ?
N3 C22 N4 C28 0.9(10) . . . . ?
N3 C22 N4 Co1 -170.4(5) . . . 2_565 ?
C23 C28 N4 C22 -0.2(9) . . . . ?
C27 C28 N4 C22 179.4(9) . . . . ?
C23 C28 N4 Co1 170.2(6) . . . 2_565 ?
C27 C28 N4 Co1 -10.1(13) . . . 2_565 ?
C15 C10 O1 C9 4.2(15) . . . . ?
C11 C10 O1 C9 -176.0(9) . . . . ?
C8 C9 O1 C10 174.2(8) . . . . ?
C16 C17 O2 C20 -3.8(14) . . . . ?
C18 C17 O2 C20 175.7(9) . . . . ?
C21 C20 O2 C17 170.0(8) . . . . ?
O4 C29 O3 Co1 -4.0(9) . . . . ?
C30 C29 O3 Co1 173.5(7) . . . . ?
O5 Co1 O3 C29 -172.0(5) . . . . ?
N1 Co1 O3 C29 5.5(10) . . . . ?
N4 Co1 O3 C29 95.2(6) 2_565 . . . ?
O1W Co1 O3 C29 -82.9(6) . . . . ?
O4 Co1 O3 C29 2.3(5) . . . . ?
O3 C29 O4 Co1 3.9(9) . . . . ?
C30 C29 O4 Co1 -173.7(8) . . . . ?
O5 Co1 O4 C29 16.1(11) . . . . ?
N1 Co1 O4 C29 179.1(5) . . . . ?
N4 Co1 O4 C29 -91.4(5) 2_565 . . . ?
O1W Co1 O4 C29 87.9(5) . . . . ?
O3 Co1 O4 C29 -2.2(5) . . . . ?
O6 C33 O5 Co1 -17.6(16) . . . . ?
C34 C33 O5 Co1 164.4(6) . . . . ?
N1 Co1 O5 C33 -82.5(9) . . . . ?
N4 Co1 O5 C33 -172.2(9) 2_565 . . . ?
O1W Co1 O5 C33 9.2(8) . . . . ?
O3 Co1 O5 C33 96.4(9) . . . . ?
O4 Co1 O5 C33 80.3(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.591
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 919448'
#######################################################################
#
#                 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_CCDC

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H37 N5 O8 Zn'
_chemical_formula_weight         769.09

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           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   18.724(7)
_cell_length_b                   19.302(7)
_cell_length_c                   20.004(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7229(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3472
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      19.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8424
_exptl_absorpt_correction_T_max  0.8908
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38432
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7109
_reflns_number_gt                4059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
The C26, C27, O5 and O6 atoms were refined with the
restraint "ISOR 0.01 C26 C27 O6 O5" due to their slight disorders.  
;

_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)+(0.0618P)²+4.0107P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7109
_refine_ls_number_parameters     480
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.033
_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
N4 N 0.80084(17) 0.62577(17) 0.67427(17) 0.0463(8) Uani 1 1 d . . .
C22 C 0.7436(2) 0.5936(2) 0.6946(2) 0.0490(10) Uani 1 1 d . . .
H22A H 0.7448 0.5529 0.7194 0.059 Uiso 1 1 calc R . .
N3 N 0.68317(17) 0.62468(18) 0.67628(18) 0.0500(9) Uani 1 1 d . . .
C21 C 0.6107(2) 0.5988(2) 0.6888(2) 0.0612(13) Uani 1 1 d . . .
H21A H 0.5766 0.6355 0.6803 0.073 Uiso 1 1 calc R . .
H21B H 0.6064 0.5855 0.7354 0.073 Uiso 1 1 calc R . .
O6 O 0.4562(3) 0.51652(19) 0.77861(18) 0.0982(14) Uani 1 1 d U . .
C36 C 0.4098(5) 0.4716(3) 0.7720(3) 0.0849(19) Uani 1 1 d . . .
Zn1 Zn 0.59626(2) 0.09210(2) 0.67309(2) 0.03968(16) Uani 1 1 d . . .
C1 C 0.5267(2) 0.09641(19) 0.5406(2) 0.0443(10) Uani 1 1 d . . .
H1A H 0.4903 0.1231 0.5588 0.053 Uiso 1 1 calc R . .
C2 C 0.6220(2) 0.03543(19) 0.5302(2) 0.0440(10) Uani 1 1 d . . .
C3 C 0.5911(2) 0.0408(2) 0.4672(2) 0.0461(10) Uani 1 1 d . . .
C4 C 0.6201(3) 0.0097(2) 0.4124(2) 0.0682(13) Uani 1 1 d . . .
H4A H 0.5991 0.0132 0.3704 0.082 Uiso 1 1 calc R . .
C5 C 0.6817(3) -0.0266(3) 0.4223(3) 0.0859(17) Uani 1 1 d . . .
H5A H 0.7029 -0.0485 0.3859 0.103 Uiso 1 1 calc R . .
C6 C 0.7138(3) -0.0322(3) 0.4842(3) 0.0745(15) Uani 1 1 d . . .
H6A H 0.7562 -0.0569 0.4884 0.089 Uiso 1 1 calc R . .
C7 C 0.6842(2) -0.0017(2) 0.5399(2) 0.0567(12) Uani 1 1 d . . .
H7A H 0.7051 -0.0059 0.5819 0.068 Uiso 1 1 calc R . .
C8 C 0.4841(2) 0.1069(2) 0.4246(2) 0.0546(12) Uani 1 1 d . . .
H8A H 0.4369 0.1150 0.4430 0.066 Uiso 1 1 calc R . .
H8B H 0.4796 0.0728 0.3893 0.066 Uiso 1 1 calc R . .
C9 C 0.5123(2) 0.1735(2) 0.3956(2) 0.0537(11) Uani 1 1 d . . .
H9A H 0.5601 0.1670 0.3781 0.064 Uiso 1 1 calc R . .
H9B H 0.4816 0.1898 0.3599 0.064 Uiso 1 1 calc R . .
C10 C 0.5389(2) 0.2872(2) 0.4376(2) 0.0479(10) Uani 1 1 d . . .
C11 C 0.5571(2) 0.3106(2) 0.3737(2) 0.0554(12) Uani 1 1 d . . .
H11A H 0.5536 0.2811 0.3370 0.066 Uiso 1 1 calc R . .
C12 C 0.5799(2) 0.3769(3) 0.3658(2) 0.0580(12) Uani 1 1 d . . .
H12A H 0.5917 0.3925 0.3231 0.070 Uiso 1 1 calc R . .
C13 C 0.5863(2) 0.4226(2) 0.4198(2) 0.0493(11) Uani 1 1 d . . .
C14 C 0.5689(2) 0.3986(2) 0.4843(2) 0.0455(10) Uani 1 1 d . . .
C15 C 0.5452(2) 0.3297(2) 0.4916(2) 0.0473(10) Uani 1 1 d . . .
H15A H 0.5336 0.3131 0.5338 0.057 Uiso 1 1 calc R . .
C16 C 0.5748(2) 0.4442(2) 0.5392(2) 0.0503(11) Uani 1 1 d . . .
H16A H 0.5648 0.4285 0.5821 0.060 Uiso 1 1 calc R . .
C17 C 0.5949(2) 0.5106(2) 0.5294(2) 0.0516(11) Uani 1 1 d . . .
C18 C 0.6115(2) 0.5348(2) 0.4653(2) 0.0615(12) Uani 1 1 d . . .
H18A H 0.6252 0.5807 0.4592 0.074 Uiso 1 1 calc R . .
C19 C 0.6078(2) 0.4921(3) 0.4124(2) 0.0628(13) Uani 1 1 d . . .
H19A H 0.6196 0.5087 0.3702 0.075 Uiso 1 1 calc R . .
C20 C 0.5938(2) 0.5378(2) 0.6452(2) 0.0554(11) Uani 1 1 d . . .
H20A H 0.6262 0.4999 0.6547 0.067 Uiso 1 1 calc R . .
H20B H 0.5453 0.5222 0.6531 0.067 Uiso 1 1 calc R . .
C23 C 0.7023(2) 0.6823(2) 0.6401(3) 0.0587(12) Uani 1 1 d . . .
C24 C 0.7763(2) 0.6827(2) 0.6402(2) 0.0512(11) Uani 1 1 d . . .
C25 C 0.8130(3) 0.7359(3) 0.6095(3) 0.0765(16) Uani 1 1 d . . .
H25A H 0.8627 0.7368 0.6090 0.092 Uiso 1 1 calc R . .
C26 C 0.7742(3) 0.7871(3) 0.5800(4) 0.109(2) Uani 1 1 d U . .
H26A H 0.7978 0.8241 0.5598 0.131 Uiso 1 1 calc R . .
C27 C 0.7004(4) 0.7851(4) 0.5794(4) 0.125(3) Uani 1 1 d U . .
H27A H 0.6753 0.8208 0.5587 0.150 Uiso 1 1 calc R . .
C28 C 0.6630(3) 0.7319(3) 0.6084(4) 0.103(2) Uani 1 1 d . . .
H28A H 0.6134 0.7298 0.6067 0.124 Uiso 1 1 calc R . .
C29 C 0.4908(2) 0.1970(2) 0.6866(2) 0.0443(10) Uani 1 1 d . . .
C30 C 0.4712(2) 0.2695(2) 0.7066(2) 0.0438(10) Uani 1 1 d . . .
C31 C 0.5225(2) 0.3198(2) 0.7147(2) 0.0503(11) Uani 1 1 d . . .
H31A H 0.5704 0.3095 0.7073 0.060 Uiso 1 1 calc R . .
C32 C 0.5023(3) 0.3861(2) 0.7340(2) 0.0574(12) Uani 1 1 d . . .
H32A H 0.5367 0.4205 0.7383 0.069 Uiso 1 1 calc R . .
C33 C 0.4320(3) 0.4012(2) 0.7467(2) 0.0606(13) Uani 1 1 d . . .
C34 C 0.3823(3) 0.3511(3) 0.7392(3) 0.0836(17) Uani 1 1 d . . .
H34A H 0.3346 0.3611 0.7478 0.100 Uiso 1 1 calc R . .
C35 C 0.4011(2) 0.2853(3) 0.7191(3) 0.0712(15) Uani 1 1 d . . .
H35A H 0.3662 0.2515 0.7140 0.085 Uiso 1 1 calc R . .
C37 C 0.7413(6) 0.1781(5) 0.4170(6) 0.221(6) Uani 1 1 d . . .
H37A H 0.7305 0.1354 0.3944 0.331 Uiso 1 1 calc R . .
H37B H 0.7088 0.1844 0.4536 0.331 Uiso 1 1 calc R . .
H37C H 0.7893 0.1765 0.4336 0.331 Uiso 1 1 calc R . .
C38 C 0.7588(5) 0.3034(5) 0.3871(6) 0.183(4) Uani 1 1 d . . .
H38A H 0.7552 0.3325 0.3483 0.275 Uiso 1 1 calc R . .
H38B H 0.8077 0.3013 0.4014 0.275 Uiso 1 1 calc R . .
H38C H 0.7300 0.3223 0.4224 0.275 Uiso 1 1 calc R . .
C39 C 0.7056(4) 0.2182(7) 0.3141(6) 0.165(5) Uani 1 1 d . . .
H39 H 0.7065 0.2517 0.2807 0.198 Uiso 1 1 calc R . .
N1 N 0.57963(17) 0.07138(16) 0.57610(16) 0.0430(8) Uani 1 1 d . . .
N2 N 0.53000(17) 0.08003(16) 0.47626(17) 0.0458(8) Uani 1 1 d . . .
N5 N 0.7341(3) 0.2349(4) 0.3709(5) 0.131(2) Uani 1 1 d . . .
O1 O 0.51288(16) 0.22174(15) 0.44980(14) 0.0577(8) Uani 1 1 d . . .
O2 O 0.60182(16) 0.56009(15) 0.57803(15) 0.0607(8) Uani 1 1 d . . .
O3 O 0.44570(16) 0.15890(16) 0.66172(16) 0.0643(9) Uani 1 1 d . . .
O4 O 0.55521(15) 0.17999(14) 0.69847(15) 0.0533(7) Uani 1 1 d . . .
O5 O 0.3482(3) 0.4813(3) 0.7885(3) 0.145(2) Uani 1 1 d U . .
O7 O 0.6792(4) 0.1657(4) 0.3007(4) 0.182(3) Uani 1 1 d . . .
O1W O 0.7006(4) 0.0623(4) 0.2327(6) 0.289(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4 C22 1.304(5) . ?
N4 C24 1.373(5) . ?
N4 Zn1 2.033(3) 8_765 ?
C22 N3 1.332(5) . ?
C22 H22A 0.9300 . ?
N3 C23 1.374(5) . ?
N3 C21 1.466(5) . ?
C21 C20 1.499(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
O6 C36 1.234(7) . ?
O6 Zn1 2.007(4) 3_656 ?
C36 O5 1.213(7) . ?
C36 C33 1.508(7) . ?
C36 Zn1 2.574(6) 3_656 ?
Zn1 O4 1.930(3) . ?
Zn1 O6 2.007(4) 3_646 ?
Zn1 N1 2.005(3) . ?
Zn1 N4 2.033(3) 8_755 ?
Zn1 C36 2.574(6) 3_646 ?
C1 N1 1.311(5) . ?
C1 N2 1.327(5) . ?
C1 H1A 0.9300 . ?
C2 N1 1.398(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.381(5) . ?
C3 C4 1.363(6) . ?
C3 N2 1.384(5) . ?
C4 C5 1.364(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.375(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 N2 1.441(5) . ?
C8 C9 1.507(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O1 1.428(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.362(5) . ?
C10 O1 1.376(5) . ?
C10 C11 1.398(6) . ?
C11 C12 1.360(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.399(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.410(6) . ?
C13 C19 1.408(6) . ?
C14 C16 1.411(6) . ?
C14 C15 1.409(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.352(5) . ?
C16 H16A 0.9300 . ?
C17 O2 1.370(5) . ?
C17 C18 1.399(6) . ?
C18 C19 1.343(6) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 O2 1.419(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C23 C28 1.364(7) . ?
C23 C24 1.385(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.361(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(8) . ?
C26 H26A 0.9300 . ?
C27 C28 1.372(8) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 O3 1.225(5) . ?
C29 O4 1.271(5) . ?
C29 C30 1.503(5) . ?
C30 C35 1.370(5) . ?
C30 C31 1.375(5) . ?
C31 C32 1.389(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.373(7) . ?
C32 H32A 0.9300 . ?
C33 C34 1.351(7) . ?
C34 C35 1.378(6) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 N5 1.438(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N5 1.439(9) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O7 1.159(11) . ?
C39 N5 1.296(11) . ?
C39 H39 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
C22 N4 C24 105.1(3) . . ?
C22 N4 Zn1 129.0(3) . 8_765 ?
C24 N4 Zn1 124.6(3) . 8_765 ?
N4 C22 N3 113.4(4) . . ?
N4 C22 H22A 123.3 . . ?
N3 C22 H22A 123.3 . . ?
C22 N3 C23 106.7(3) . . ?
C22 N3 C21 125.8(4) . . ?
C23 N3 C21 127.3(4) . . ?
N3 C21 C20 111.3(3) . . ?
N3 C21 H21A 109.4 . . ?
C20 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C36 O6 Zn1 102.5(4) . 3_656 ?
O5 C36 O6 122.2(6) . . ?
O5 C36 C33 119.4(7) . . ?
O6 C36 C33 118.3(6) . . ?
O5 C36 Zn1 72.8(4) . 3_656 ?
O6 C36 Zn1 49.6(3) . 3_656 ?
C33 C36 Zn1 165.7(5) . 3_656 ?
O4 Zn1 O6 108.50(16) . 3_646 ?
O4 Zn1 N1 111.58(13) . . ?
O6 Zn1 N1 104.17(14) 3_646 . ?
O4 Zn1 N4 95.35(13) . 8_755 ?
O6 Zn1 N4 133.68(18) 3_646 8_755 ?
N1 Zn1 N4 102.83(13) . 8_755 ?
O4 Zn1 C36 131.62(19) . 3_646 ?
O6 Zn1 C36 27.9(2) 3_646 3_646 ?
N1 Zn1 C36 103.05(15) . 3_646 ?
N4 Zn1 C36 109.0(2) 8_755 3_646 ?
N1 C1 N2 113.7(4) . . ?
N1 C1 H1A 123.1 . . ?
N2 C1 H1A 123.1 . . ?
N1 C2 C3 108.8(3) . . ?
N1 C2 C7 130.2(4) . . ?
C3 C2 C7 121.1(4) . . ?
C4 C3 N2 132.5(4) . . ?
C4 C3 C2 122.1(4) . . ?
N2 C3 C2 105.5(3) . . ?
C3 C4 C5 116.5(5) . . ?
C3 C4 H4A 121.7 . . ?
C5 C4 H4A 121.7 . . ?
C6 C5 C4 122.5(5) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C7 121.2(5) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C2 C7 C6 116.7(4) . . ?
C2 C7 H7A 121.7 . . ?
C6 C7 H7A 121.7 . . ?
N2 C8 C9 111.9(3) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
O1 C9 C8 105.5(3) . . ?
O1 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
O1 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C15 C10 O1 116.3(4) . . ?
C15 C10 C11 120.7(4) . . ?
O1 C10 C11 123.0(4) . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 C19 118.3(4) . . ?
C12 C13 C19 122.9(4) . . ?
C13 C14 C16 119.3(4) . . ?
C13 C14 C15 118.5(4) . . ?
C16 C14 C15 122.2(4) . . ?
C10 C15 C14 121.0(4) . . ?
C10 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C14 120.1(4) . . ?
C17 C16 H16A 120.0 . . ?
C14 C16 H16A 120.0 . . ?
C16 C17 O2 125.8(4) . . ?
C16 C17 C18 120.7(4) . . ?
O2 C17 C18 113.5(4) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C13 121.2(4) . . ?
C18 C19 H19A 119.4 . . ?
C13 C19 H19A 119.4 . . ?
O2 C20 C21 106.9(4) . . ?
O2 C20 H20A 110.3 . . ?
C21 C20 H20A 110.3 . . ?
O2 C20 H20B 110.3 . . ?
C21 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C28 C23 N3 132.3(4) . . ?
C28 C23 C24 122.4(5) . . ?
N3 C23 C24 105.4(4) . . ?
N4 C24 C23 109.3(4) . . ?
N4 C24 C25 130.5(4) . . ?
C23 C24 C25 120.2(4) . . ?
C26 C25 C24 117.9(5) . . ?
C26 C25 H25A 121.1 . . ?
C24 C25 H25A 121.1 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C23 C28 C27 116.6(5) . . ?
C23 C28 H28A 121.7 . . ?
C27 C28 H28A 121.7 . . ?
O3 C29 O4 125.1(4) . . ?
O3 C29 C30 119.9(4) . . ?
O4 C29 C30 115.0(4) . . ?
C35 C30 C31 119.4(4) . . ?
C35 C30 C29 119.4(4) . . ?
C31 C30 C29 121.2(4) . . ?
C30 C31 C32 119.5(4) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 C36 119.5(6) . . ?
C32 C33 C36 121.2(5) . . ?
C33 C34 C35 121.1(5) . . ?
C33 C34 H34A 119.5 . . ?
C35 C34 H34A 119.5 . . ?
C30 C35 C34 120.2(5) . . ?
C30 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 N5 126.6(13) . . ?
O7 C39 H39 116.7 . . ?
N5 C39 H39 116.7 . . ?
C1 N1 C2 104.9(3) . . ?
C1 N1 Zn1 124.6(3) . . ?
C2 N1 Zn1 130.2(3) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C8 125.6(3) . . ?
C3 N2 C8 126.7(4) . . ?
C39 N5 C37 114.3(9) . . ?
C39 N5 C38 123.9(11) . . ?
C37 N5 C38 121.8(10) . . ?
C10 O1 C9 117.8(3) . . ?
C17 O2 C20 116.9(3) . . ?
C29 O4 Zn1 123.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N4 C22 N3 0.3(5) . . . . ?
Zn1 N4 C22 N3 -167.3(3) 8_765 . . . ?
N4 C22 N3 C23 0.6(5) . . . . ?
N4 C22 N3 C21 176.7(4) . . . . ?
C22 N3 C21 C20 -72.5(6) . . . . ?
C23 N3 C21 C20 102.8(5) . . . . ?
Zn1 O6 C36 O5 5.2(7) 3_656 . . . ?
Zn1 O6 C36 C33 -170.8(3) 3_656 . . . ?
N1 C2 C3 C4 -178.9(4) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
N1 C2 C3 N2 -0.1(4) . . . . ?
C7 C2 C3 N2 179.1(4) . . . . ?
N2 C3 C4 C5 -178.9(5) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 1.0(9) . . . . ?
N1 C2 C7 C6 179.6(4) . . . . ?
C3 C2 C7 C6 0.6(6) . . . . ?
C5 C6 C7 C2 -1.2(7) . . . . ?
N2 C8 C9 O1 -62.4(4) . . . . ?
C15 C10 C11 C12 -1.2(6) . . . . ?
O1 C10 C11 C12 177.6(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C11 C12 C13 C19 -178.0(4) . . . . ?
C12 C13 C14 C16 -179.7(4) . . . . ?
C19 C13 C14 C16 -1.2(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C19 C13 C14 C15 177.9(4) . . . . ?
O1 C10 C15 C14 -177.8(4) . . . . ?
C11 C10 C15 C14 1.1(6) . . . . ?
C13 C14 C15 C10 -0.1(6) . . . . ?
C16 C14 C15 C10 178.9(4) . . . . ?
C13 C14 C16 C17 1.9(6) . . . . ?
C15 C14 C16 C17 -177.1(4) . . . . ?
C14 C16 C17 O2 179.2(4) . . . . ?
C14 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
O2 C17 C18 C19 179.5(4) . . . . ?
C17 C18 C19 C13 0.9(7) . . . . ?
C14 C13 C19 C18 -0.2(6) . . . . ?
C12 C13 C19 C18 178.3(4) . . . . ?
N3 C21 C20 O2 -58.3(5) . . . . ?
C22 N3 C23 C28 178.6(6) . . . . ?
C21 N3 C23 C28 2.6(9) . . . . ?
C22 N3 C23 C24 -1.2(5) . . . . ?
C21 N3 C23 C24 -177.2(4) . . . . ?
C22 N4 C24 C23 -1.0(5) . . . . ?
Zn1 N4 C24 C23 167.2(3) 8_765 . . . ?
C22 N4 C24 C25 178.0(5) . . . . ?
Zn1 N4 C24 C25 -13.7(7) 8_765 . . . ?
C28 C23 C24 N4 -178.5(5) . . . . ?
N3 C23 C24 N4 1.4(5) . . . . ?
C28 C23 C24 C25 2.4(8) . . . . ?
N3 C23 C24 C25 -177.8(4) . . . . ?
N4 C24 C25 C26 -178.8(5) . . . . ?
C23 C24 C25 C26 0.2(8) . . . . ?
C24 C25 C26 C27 -1.4(11) . . . . ?
C25 C26 C27 C28 0.1(13) . . . . ?
N3 C23 C28 C27 176.7(6) . . . . ?
C24 C23 C28 C27 -3.5(10) . . . . ?
C26 C27 C28 C23 2.3(12) . . . . ?
O3 C29 C30 C35 22.6(6) . . . . ?
O4 C29 C30 C35 -156.4(4) . . . . ?
O3 C29 C30 C31 -159.5(4) . . . . ?
O4 C29 C30 C31 21.5(6) . . . . ?
C35 C30 C31 C32 -1.4(6) . . . . ?
C29 C30 C31 C32 -179.3(4) . . . . ?
C30 C31 C32 C33 1.8(6) . . . . ?
C31 C32 C33 C34 -1.1(7) . . . . ?
C31 C32 C33 C36 176.0(4) . . . . ?
O5 C36 C33 C34 3.7(8) . . . . ?
O6 C36 C33 C34 179.8(5) . . . . ?
Zn1 C36 C33 C34 150.3(16) 3_656 . . . ?
O5 C36 C33 C32 -173.4(5) . . . . ?
O6 C36 C33 C32 2.7(7) . . . . ?
Zn1 C36 C33 C32 -27(2) 3_656 . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C36 C33 C34 C35 -177.1(5) . . . . ?
C31 C30 C35 C34 0.4(7) . . . . ?
C29 C30 C35 C34 178.3(5) . . . . ?
C33 C34 C35 C30 0.3(9) . . . . ?
N2 C1 N1 C2 0.4(4) . . . . ?
N2 C1 N1 Zn1 174.7(2) . . . . ?
C3 C2 N1 C1 -0.2(4) . . . . ?
C7 C2 N1 C1 -179.3(4) . . . . ?
C3 C2 N1 Zn1 -174.0(3) . . . . ?
C7 C2 N1 Zn1 6.9(6) . . . . ?
O4 Zn1 N1 C1 -25.4(3) . . . . ?
O6 Zn1 N1 C1 91.4(3) 3_646 . . . ?
N4 Zn1 N1 C1 -126.6(3) 8_755 . . . ?
C36 Zn1 N1 C1 120.1(4) 3_646 . . . ?
O4 Zn1 N1 C2 147.3(3) . . . . ?
O6 Zn1 N1 C2 -95.8(4) 3_646 . . . ?
N4 Zn1 N1 C2 46.2(3) 8_755 . . . ?
C36 Zn1 N1 C2 -67.1(4) 3_646 . . . ?
N1 C1 N2 C3 -0.5(5) . . . . ?
N1 C1 N2 C8 -172.3(3) . . . . ?
C4 C3 N2 C1 179.0(5) . . . . ?
C2 C3 N2 C1 0.4(4) . . . . ?
C4 C3 N2 C8 -9.3(7) . . . . ?
C2 C3 N2 C8 172.1(4) . . . . ?
C9 C8 N2 C1 87.6(5) . . . . ?
C9 C8 N2 C3 -82.6(5) . . . . ?
O7 C39 N5 C37 9.1(14) . . . . ?
O7 C39 N5 C38 -172.6(9) . . . . ?
C15 C10 O1 C9 -173.9(4) . . . . ?
C11 C10 O1 C9 7.3(6) . . . . ?
C8 C9 O1 C10 177.9(3) . . . . ?
C16 C17 O2 C20 6.5(6) . . . . ?
C18 C17 O2 C20 -173.1(4) . . . . ?
C21 C20 O2 C17 174.5(3) . . . . ?
O3 C29 O4 Zn1 4.9(6) . . . . ?
C30 C29 O4 Zn1 -176.2(2) . . . . ?
O6 Zn1 O4 C29 -62.6(4) 3_646 . . . ?
N1 Zn1 O4 C29 51.6(3) . . . . ?
N4 Zn1 O4 C29 157.6(3) 8_755 . . . ?
C36 Zn1 O4 C29 -81.0(4) 3_646 . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 919449'
#######################################################################
#
#                 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_a4
#TrackingRef '2,7-imidazole-Cd_1.cif.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H33 Cd N5 O8'
_chemical_formula_weight         716.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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   'P2(1)/c '

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

_cell_length_a                   16.982(4)
_cell_length_b                   10.725(2)
_cell_length_c                   22.521(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.552(11)
_cell_angle_gamma                90.00
_cell_volume                     3207.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5631
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.43

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_T_max  0.8911
_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17136
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6270
_reflns_number_gt                4997
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0374P)²+1.8232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6270
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Cd1 Cd -0.159861(16) 0.559617(18) 0.515107(12) 0.03633(8) Uani 1 1 d . . .
O1 O 0.15791(19) 0.4673(2) 0.86319(14) 0.0576(6) Uani 1 1 d . . .
O2 O 0.6864(2) 0.4917(2) 1.19793(14) 0.0669(7) Uani 1 1 d . . .
O3 O -0.06312(19) 0.7376(2) 0.56770(13) 0.0567(6) Uani 1 1 d . . .
O4 O -0.1449(2) 0.7125(2) 0.44656(14) 0.0616(7) Uani 1 1 d . . .
O5 O -0.3195(2) 0.5771(3) 0.46958(16) 0.0698(7) Uani 1 1 d . . .
O6 O -0.23424(18) 0.5550(2) 0.59190(16) 0.0629(7) Uani 1 1 d . . .
N1 N -0.0533(2) 0.4315(2) 0.61327(15) 0.0435(6) Uani 1 1 d . . .
N2 N 0.02409(19) 0.3293(2) 0.72042(14) 0.0425(6) Uani 1 1 d . . .
N3 N 0.8069(2) 0.3424(3) 1.33553(15) 0.0492(6) Uani 1 1 d . . .
N4 N 0.8171(2) 0.4208(2) 1.42973(15) 0.0490(7) Uani 1 1 d . . .
C1 C -0.0392(2) 0.4204(3) 0.67769(18) 0.0444(7) Uani 1 1 d . . .
H1A H -0.0700 0.4708 0.6914 0.053 Uiso 1 1 calc R . .
C2 C 0.0051(3) 0.3406(3) 0.6164(2) 0.0560(9) Uani 1 1 d . . .
H2A H 0.0113 0.3248 0.5788 0.067 Uiso 1 1 calc R . .
C3 C 0.0523(3) 0.2773(4) 0.6816(2) 0.0643(10) Uani 1 1 d . . .
H3A H 0.0960 0.2104 0.6971 0.077 Uiso 1 1 calc R . .
C4 C 0.0573(3) 0.2922(3) 0.79509(18) 0.0510(8) Uani 1 1 d . . .
H4A H 0.0548 0.2020 0.7970 0.061 Uiso 1 1 calc R . .
H4B H 0.0113 0.3263 0.8028 0.061 Uiso 1 1 calc R . .
C5 C 0.1613(3) 0.3353(3) 0.85755(19) 0.0494(8) Uani 1 1 d . . .
H5A H 0.1855 0.2961 0.9050 0.059 Uiso 1 1 calc R . .
H5B H 0.2064 0.3134 0.8466 0.059 Uiso 1 1 calc R . .
C6 C 0.2439(3) 0.5228(3) 0.9230(2) 0.0499(8) Uani 1 1 d . . .
C7 C 0.2345(3) 0.6509(3) 0.9300(2) 0.0608(10) Uani 1 1 d . . .
H7A H 0.1726 0.6901 0.8962 0.073 Uiso 1 1 calc R . .
C8 C 0.3154(3) 0.7170(3) 0.9858(2) 0.0653(11) Uani 1 1 d . . .
H8A H 0.3084 0.8021 0.9893 0.078 Uiso 1 1 calc R . .
C9 C 0.4099(3) 0.6611(3) 1.0388(2) 0.0560(9) Uani 1 1 d . . .
C10 C 0.4190(3) 0.5311(3) 1.0325(2) 0.0498(8) Uani 1 1 d . . .
C11 C 0.3343(3) 0.4644(3) 0.97341(19) 0.0501(8) Uani 1 1 d . . .
H11A H 0.3398 0.3794 0.9685 0.060 Uiso 1 1 calc R . .
C12 C 0.5124(3) 0.4728(3) 1.08508(19) 0.0525(8) Uani 1 1 d . . .
H12A H 0.5190 0.3879 1.0807 0.063 Uiso 1 1 calc R . .
C13 C 0.5932(3) 0.5389(3) 1.1424(2) 0.0574(9) Uani 1 1 d . . .
C14 C 0.5850(4) 0.6679(4) 1.1483(2) 0.0711(11) Uani 1 1 d . . .
H14A H 0.6409 0.7131 1.1870 0.085 Uiso 1 1 calc R . .
C15 C 0.4965(4) 0.7262(3) 1.0979(3) 0.0734(12) Uani 1 1 d . . .
H15A H 0.4923 0.8118 1.1024 0.088 Uiso 1 1 calc R . .
C16 C 0.7027(3) 0.3618(3) 1.1979(2) 0.0611(9) Uani 1 1 d . . .
H16A H 0.6992 0.3400 1.1545 0.073 Uiso 1 1 calc R . .
H16B H 0.6518 0.3145 1.1952 0.073 Uiso 1 1 calc R . .
C17 C 0.8045(3) 0.3329(4) 1.2698(2) 0.0641(10) Uani 1 1 d . . .
H17A H 0.8236 0.2492 1.2671 0.077 Uiso 1 1 calc R . .
H17B H 0.8531 0.3905 1.2759 0.077 Uiso 1 1 calc R . .
C18 C 0.7878(3) 0.2485(3) 1.3650(2) 0.0636(10) Uani 1 1 d . . .
H18A H 0.7727 0.1663 1.3483 0.076 Uiso 1 1 calc R . .
C19 C 0.8239(3) 0.4440(3) 1.37598(18) 0.0491(8) Uani 1 1 d . . .
H19A H 0.8388 0.5219 1.3671 0.059 Uiso 1 1 calc R . .
C20 C 0.7946(3) 0.2965(3) 1.4228(2) 0.0649(10) Uani 1 1 d . . .
H20A H 0.7856 0.2522 1.4537 0.078 Uiso 1 1 calc R . .
C21 C -0.0868(2) 0.7734(3) 0.50589(19) 0.0417(7) Uani 1 1 d . . .
C22 C -0.0429(2) 0.8922(2) 0.50295(17) 0.0358(6) Uani 1 1 d . . .
C23 C -0.0630(3) 0.9291(3) 0.43572(18) 0.0438(7) Uani 1 1 d . . .
H23A H -0.1060 0.8816 0.3920 0.053 Uiso 1 1 calc R . .
C24 C 0.0197(3) 0.9644(3) 0.56699(18) 0.0439(7) Uani 1 1 d . . .
H24A H 0.0329 0.9412 0.6122 0.053 Uiso 1 1 calc R . .
C25 C -0.3138(3) 0.5569(3) 0.5270(2) 0.0476(8) Uani 1 1 d . . .
C26 C -0.4112(2) 0.5301(3) 0.51289(19) 0.0404(7) Uani 1 1 d . . .
C27 C -0.4102(3) 0.4567(3) 0.5643(2) 0.0492(8) Uani 1 1 d . . .
H27A H -0.3494 0.4275 0.6079 0.059 Uiso 1 1 calc R . .
C28 C -0.5012(2) 0.5724(3) 0.44947(19) 0.0468(8) Uani 1 1 d . . .
H28A H -0.5025 0.6218 0.4150 0.056 Uiso 1 1 calc R . .
O7 O 0.6697(4) 0.9973(5) 0.2521(2) 0.1314(15) Uani 1 1 d . . .
N5 N 0.5781(4) 0.9002(5) 0.2774(3) 0.1062(14) Uani 1 1 d . . .
C29 C 0.5925(9) 0.8056(10) 0.3278(6) 0.269(6) Uani 1 1 d . . .
H29A H 0.6267 0.7359 0.3263 0.403 Uiso 1 1 calc R . .
H29B H 0.5283 0.7790 0.3126 0.403 Uiso 1 1 calc R . .
H29C H 0.6323 0.8382 0.3786 0.403 Uiso 1 1 calc R . .
C30 C 0.4836(8) 0.9494(10) 0.2325(6) 0.240(6) Uani 1 1 d . . .
H30A H 0.4727 0.9922 0.1905 0.359 Uiso 1 1 calc R . .
H30B H 0.4765 1.0069 0.2615 0.359 Uiso 1 1 calc R . .
H30C H 0.4351 0.8836 0.2138 0.359 Uiso 1 1 calc R . .
C31 C 0.6428(9) 0.9291(10) 0.2717(7) 0.282(9) Uani 1 1 d . . .
H31 H 0.6897 0.8647 0.2939 0.339 Uiso 1 1 calc R . .
O1W O 0.8218(2) 0.5108(4) 0.73760(18) 0.1026(11) Uani 1 1 d . . .
H1 H 0.7773 0.5201 0.7388 0.154 Uiso 1 1 d R . .
H2 H 0.7908 0.5445 0.6880 0.154 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
Cd1 O5 2.230(3) . ?
Cd1 N1 2.250(3) . ?
Cd1 N4 2.264(3) 1_454 ?
Cd1 O3 2.307(2) . ?
Cd1 O4 2.372(2) . ?
Cd1 C21 2.676(3) . ?
O1 C6 1.361(4) . ?
O1 C5 1.425(4) . ?
O2 C13 1.363(5) . ?
O2 C16 1.421(4) . ?
O3 C21 1.244(4) . ?
O4 C21 1.242(4) . ?
O5 C25 1.252(4) . ?
O6 C25 1.225(4) . ?
N1 C1 1.320(4) . ?
N1 C2 1.362(4) . ?
N2 C1 1.322(4) . ?
N2 C3 1.352(4) . ?
N2 C4 1.457(4) . ?
N3 C19 1.332(4) . ?
N3 C18 1.352(4) . ?
N3 C17 1.459(4) . ?
N4 C19 1.310(4) . ?
N4 C20 1.369(4) . ?
N4 Cd1 2.264(3) 1_656 ?
C1 H1A 0.9300 . ?
C2 C3 1.339(5) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.489(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C11 1.366(5) . ?
C6 C7 1.403(4) . ?
C7 C8 1.348(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.405(5) . ?
C8 H8A 0.9300 . ?
C9 C15 1.407(5) . ?
C9 C10 1.419(4) . ?
C10 C11 1.402(5) . ?
C10 C12 1.403(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.358(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.405(5) . ?
C14 C15 1.346(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.489(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.335(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.499(4) . ?
C22 C24 1.378(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.380(4) 3_576 ?
C23 H23A 0.9300 . ?
C24 C23 1.380(4) 3_576 ?
C24 H24A 0.9300 . ?
C25 C26 1.507(4) . ?
C26 C28 1.364(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.370(4) 3_466 ?
C27 H27A 0.9300 . ?
C28 C27 1.370(4) 3_466 ?
C28 H28A 0.9300 . ?
O7 C31 1.091(9) . ?
N5 C31 1.223(8) . ?
N5 C30 1.360(9) . ?
N5 C29 1.426(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
O1W H1 0.7791 . ?
O1W H2 0.9609 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 N1 120.38(9) . . ?
O5 Cd1 N4 98.48(10) . 1_454 ?
N1 Cd1 N4 92.32(10) . 1_454 ?
O5 Cd1 O3 116.06(10) . . ?
N1 Cd1 O3 96.99(9) . . ?
N4 Cd1 O3 132.15(9) 1_454 . ?
O5 Cd1 O4 103.63(9) . . ?
N1 Cd1 O4 135.64(9) . . ?
N4 Cd1 O4 86.20(9) 1_454 . ?
O3 Cd1 O4 55.33(8) . . ?
O5 Cd1 C21 112.45(9) . . ?
N1 Cd1 C21 118.15(10) . . ?
N4 Cd1 C21 109.92(9) 1_454 . ?
O3 Cd1 C21 27.68(9) . . ?
O4 Cd1 C21 27.65(8) . . ?
C6 O1 C5 116.4(3) . . ?
C13 O2 C16 118.6(3) . . ?
C21 O3 Cd1 92.89(19) . . ?
C21 O4 Cd1 89.91(18) . . ?
C25 O5 Cd1 102.7(2) . . ?
C1 N1 C2 104.6(3) . . ?
C1 N1 Cd1 128.3(2) . . ?
C2 N1 Cd1 127.0(2) . . ?
C1 N2 C3 106.8(3) . . ?
C1 N2 C4 126.6(3) . . ?
C3 N2 C4 126.6(3) . . ?
C19 N3 C18 106.8(3) . . ?
C19 N3 C17 127.4(3) . . ?
C18 N3 C17 125.7(3) . . ?
C19 N4 C20 105.0(3) . . ?
C19 N4 Cd1 126.3(2) . 1_656 ?
C20 N4 Cd1 128.7(2) . 1_656 ?
N1 C1 N2 112.1(3) . . ?
N1 C1 H1A 124.0 . . ?
N2 C1 H1A 124.0 . . ?
C3 C2 N1 109.8(3) . . ?
C3 C2 H2A 125.1 . . ?
N1 C2 H2A 125.1 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
N2 C4 C5 112.5(3) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 C4 107.6(3) . . ?
O1 C5 H5A 110.2 . . ?
C4 C5 H5A 110.2 . . ?
O1 C5 H5B 110.2 . . ?
C4 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
O1 C6 C11 125.4(3) . . ?
O1 C6 C7 114.4(3) . . ?
C11 C6 C7 120.2(4) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C8 C9 C15 123.9(3) . . ?
C8 C9 C10 118.1(4) . . ?
C15 C9 C10 117.9(4) . . ?
C11 C10 C12 121.7(3) . . ?
C11 C10 C9 119.1(3) . . ?
C12 C10 C9 119.3(3) . . ?
C6 C11 C10 120.7(3) . . ?
C6 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C13 C12 C10 120.7(3) . . ?
C13 C12 H12A 119.6 . . ?
C10 C12 H12A 119.6 . . ?
C12 C13 O2 125.9(3) . . ?
C12 C13 C14 120.2(4) . . ?
O2 C13 C14 113.9(4) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C9 121.7(4) . . ?
C14 C15 H15A 119.1 . . ?
C9 C15 H15A 119.1 . . ?
O2 C16 C17 107.3(3) . . ?
O2 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
O2 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N3 C17 C16 111.6(3) . . ?
N3 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
N3 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C20 C18 N3 106.9(3) . . ?
C20 C18 H18A 126.6 . . ?
N3 C18 H18A 126.6 . . ?
N4 C19 N3 111.7(3) . . ?
N4 C19 H19A 124.1 . . ?
N3 C19 H19A 124.1 . . ?
C18 C20 N4 109.6(3) . . ?
C18 C20 H20A 125.2 . . ?
N4 C20 H20A 125.2 . . ?
O4 C21 O3 121.9(3) . . ?
O4 C21 C22 118.9(3) . . ?
O3 C21 C22 119.3(3) . . ?
O4 C21 Cd1 62.44(15) . . ?
O3 C21 Cd1 59.44(15) . . ?
C22 C21 Cd1 178.3(3) . . ?
C24 C22 C23 119.1(3) . . ?
C24 C22 C21 120.8(3) . . ?
C23 C22 C21 120.0(3) . . ?
C24 C23 C22 120.6(3) 3_576 . ?
C24 C23 H23A 119.7 3_576 . ?
C22 C23 H23A 119.7 . . ?
C22 C24 C23 120.2(3) . 3_576 ?
C22 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 3_576 . ?
O6 C25 O5 123.6(3) . . ?
O6 C25 C26 119.8(3) . . ?
O5 C25 C26 116.6(3) . . ?
C28 C26 C27 119.0(3) . . ?
C28 C26 C25 121.6(3) . . ?
C27 C26 C25 119.4(3) . . ?
C28 C27 C26 119.9(3) 3_466 . ?
C28 C27 H27A 120.1 3_466 . ?
C26 C27 H27A 120.1 . . ?
C26 C28 C27 121.1(3) . 3_466 ?
C26 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 3_466 . ?
C31 N5 C30 123.0(10) . . ?
C31 N5 C29 122.9(10) . . ?
C30 N5 C29 113.9(8) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C31 N5 147.4(15) . . ?
O7 C31 H31 106.3 . . ?
N5 C31 H31 106.3 . . ?
H1 O1W H2 98.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cd1 O3 C21 -89.0(2) . . . . ?
N1 Cd1 O3 C21 142.15(19) . . . . ?
N4 Cd1 O3 C21 42.6(2) 1_454 . . . ?
O4 Cd1 O3 C21 -0.13(18) . . . . ?
O5 Cd1 O4 C21 112.6(2) . . . . ?
N1 Cd1 O4 C21 -60.2(2) . . . . ?
N4 Cd1 O4 C21 -149.6(2) 1_454 . . . ?
O3 Cd1 O4 C21 0.13(18) . . . . ?
N1 Cd1 O5 C25 30.0(2) . . . . ?
N4 Cd1 O5 C25 127.8(2) 1_454 . . . ?
O3 Cd1 O5 C25 -86.3(2) . . . . ?
O4 Cd1 O5 C25 -144.1(2) . . . . ?
C21 Cd1 O5 C25 -116.5(2) . . . . ?
O5 Cd1 N1 C1 -46.8(3) . . . . ?
N4 Cd1 N1 C1 -148.0(3) 1_454 . . . ?
O3 Cd1 N1 C1 79.0(3) . . . . ?
O4 Cd1 N1 C1 125.0(3) . . . . ?
C21 Cd1 N1 C1 97.8(3) . . . . ?
O5 Cd1 N1 C2 127.3(3) . . . . ?
N4 Cd1 N1 C2 26.1(3) 1_454 . . . ?
O3 Cd1 N1 C2 -106.9(3) . . . . ?
O4 Cd1 N1 C2 -60.9(3) . . . . ?
C21 Cd1 N1 C2 -88.0(3) . . . . ?
C2 N1 C1 N2 0.2(4) . . . . ?
Cd1 N1 C1 N2 175.3(2) . . . . ?
C3 N2 C1 N1 -0.5(4) . . . . ?
C4 N2 C1 N1 179.4(3) . . . . ?
C1 N1 C2 C3 0.2(4) . . . . ?
Cd1 N1 C2 C3 -175.0(3) . . . . ?
N1 C2 C3 N2 -0.5(5) . . . . ?
C1 N2 C3 C2 0.6(4) . . . . ?
C4 N2 C3 C2 -179.3(3) . . . . ?
C1 N2 C4 C5 -103.8(4) . . . . ?
C3 N2 C4 C5 76.1(4) . . . . ?
C6 O1 C5 C4 172.7(3) . . . . ?
N2 C4 C5 O1 70.6(3) . . . . ?
C5 O1 C6 C11 6.1(5) . . . . ?
C5 O1 C6 C7 -174.7(3) . . . . ?
O1 C6 C7 C8 -178.1(3) . . . . ?
C11 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
C7 C8 C9 C15 179.9(4) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C9 C10 C11 0.9(5) . . . . ?
C15 C9 C10 C11 -179.0(3) . . . . ?
C8 C9 C10 C12 -179.5(3) . . . . ?
C15 C9 C10 C12 0.5(5) . . . . ?
O1 C6 C11 C10 178.9(3) . . . . ?
C7 C6 C11 C10 -0.3(5) . . . . ?
C12 C10 C11 C6 179.7(3) . . . . ?
C9 C10 C11 C6 -0.8(5) . . . . ?
C11 C10 C12 C13 -179.3(3) . . . . ?
C9 C10 C12 C13 1.1(5) . . . . ?
C10 C12 C13 O2 177.8(3) . . . . ?
C10 C12 C13 C14 -2.0(5) . . . . ?
C16 O2 C13 C12 -0.6(5) . . . . ?
C16 O2 C13 C14 179.2(3) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
O2 C13 C14 C15 -178.6(3) . . . . ?
C13 C14 C15 C9 0.5(6) . . . . ?
C8 C9 C15 C14 178.7(4) . . . . ?
C10 C9 C15 C14 -1.4(6) . . . . ?
C13 O2 C16 C17 -171.9(3) . . . . ?
C19 N3 C17 C16 -86.9(4) . . . . ?
C18 N3 C17 C16 90.2(4) . . . . ?
O2 C16 C17 N3 70.6(4) . . . . ?
C19 N3 C18 C20 -0.5(4) . . . . ?
C17 N3 C18 C20 -178.1(3) . . . . ?
C20 N4 C19 N3 0.2(4) . . . . ?
Cd1 N4 C19 N3 179.5(2) 1_656 . . . ?
C18 N3 C19 N4 0.2(4) . . . . ?
C17 N3 C19 N4 177.7(3) . . . . ?
N3 C18 C20 N4 0.6(5) . . . . ?
C19 N4 C20 C18 -0.5(5) . . . . ?
Cd1 N4 C20 C18 -179.8(3) 1_656 . . . ?
Cd1 O4 C21 O3 -0.2(3) . . . . ?
Cd1 O4 C21 C22 178.7(2) . . . . ?
Cd1 O3 C21 O4 0.2(3) . . . . ?
Cd1 O3 C21 C22 -178.7(2) . . . . ?
O5 Cd1 C21 O4 -76.1(2) . . . . ?
N1 Cd1 C21 O4 136.54(19) . . . . ?
N4 Cd1 C21 O4 32.5(2) 1_454 . . . ?
O3 Cd1 C21 O4 -179.8(3) . . . . ?
O5 Cd1 C21 O3 103.6(2) . . . . ?
N1 Cd1 C21 O3 -43.7(2) . . . . ?
N4 Cd1 C21 O3 -147.75(19) 1_454 . . . ?
O4 Cd1 C21 O3 179.8(3) . . . . ?
O5 Cd1 C21 C22 145(7) . . . . ?
N1 Cd1 C21 C22 -3(7) . . . . ?
N4 Cd1 C21 C22 -107(7) 1_454 . . . ?
O3 Cd1 C21 C22 41(7) . . . . ?
O4 Cd1 C21 C22 -139(7) . . . . ?
O4 C21 C22 C24 178.3(3) . . . . ?
O3 C21 C22 C24 -2.8(4) . . . . ?
Cd1 C21 C22 C24 -43(7) . . . . ?
O4 C21 C22 C23 -3.4(4) . . . . ?
O3 C21 C22 C23 175.6(3) . . . . ?
Cd1 C21 C22 C23 135(7) . . . . ?
C24 C22 C23 C24 1.0(5) . . . 3_576 ?
C21 C22 C23 C24 -177.4(3) . . . 3_576 ?
C23 C22 C24 C23 -1.0(5) . . . 3_576 ?
C21 C22 C24 C23 177.4(3) . . . 3_576 ?
Cd1 O5 C25 O6 12.9(4) . . . . ?
Cd1 O5 C25 C26 -165.3(2) . . . . ?
O6 C25 C26 C28 156.4(3) . . . . ?
O5 C25 C26 C28 -25.4(4) . . . . ?
O6 C25 C26 C27 -26.0(4) . . . . ?
O5 C25 C26 C27 152.2(3) . . . . ?
C28 C26 C27 C28 0.3(5) . . . 3_466 ?
C25 C26 C27 C28 -177.4(3) . . . 3_466 ?
C27 C26 C28 C27 -0.3(5) . . . 3_466 ?
C25 C26 C28 C27 177.4(3) . . . 3_466 ?
C30 N5 C31 O7 20.8(19) . . . . ?
C29 N5 C31 O7 -163.8(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 919450'
#######################################################################
#
#                 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_a5
#TrackingRef '2,7-imidazole-Co_2.cif.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 Co N4 O9'
_chemical_formula_weight         625.44

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           Trigonal
_symmetry_space_group_name_H-M   'P3(2) '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   11.473(3)
_cell_length_b                   11.473(3)
_cell_length_c                   19.268(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2196.4(8)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1741
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      17.96

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             957
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_T_max  0.8983
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12286
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4923
_reflns_number_gt                3654
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1069P)²+2.9500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_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   0.13(4)
_refine_ls_number_reflns         4923
_refine_ls_number_parameters     380
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2195
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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 0.83059(10) 0.99832(12) 0.50052(7) 0.0407(3) Uani 1 1 d . . .
C1 C 1.0723(9) 0.9746(11) 0.4544(6) 0.054(3) Uani 1 1 d . . .
C2 C 1.2043(8) 0.9741(8) 0.4742(5) 0.046(2) Uani 1 1 d . . .
C3 C 1.2531(11) 1.0291(10) 0.5392(6) 0.059(3) Uani 1 1 d . . .
H3 H 1.2040 1.0508 0.5696 0.071 Uiso 1 1 calc R . .
C4 C 1.3882(14) 1.0510(11) 0.5570(6) 0.078(4) Uani 1 1 d . . .
H4 H 1.4341 1.0967 0.5968 0.093 Uiso 1 1 calc R . .
C5 C 1.4426(8) 0.9970(10) 0.5088(7) 0.054(3) Uani 1 1 d . . .
C6 C 1.5776(11) 1.0117(11) 0.5362(7) 0.066(3) Uani 1 1 d . . .
C7 C 1.3811(10) 0.9421(10) 0.4518(6) 0.059(3) Uani 1 1 d . . .
H7A H 1.4185 0.9047 0.4228 0.070 Uiso 1 1 calc R . .
C8 C 1.2698(12) 0.9361(11) 0.4328(7) 0.068(3) Uani 1 1 d . . .
H8A H 1.2356 0.9041 0.3887 0.081 Uiso 1 1 calc R . .
C9 C -0.6090(10) 0.0979(9) 0.8345(5) 0.055(2) Uani 1 1 d . . .
H9A H -0.5629 0.1626 0.8684 0.066 Uiso 1 1 calc R . .
C10 C -0.7638(12) -0.0393(10) 0.7647(7) 0.076(4) Uani 1 1 d . . .
H10A H -0.8443 -0.0851 0.7404 0.091 Uiso 1 1 calc R . .
C11 C -0.6601(13) -0.0645(11) 0.7618(7) 0.072(3) Uani 1 1 d . . .
H11A H -0.6568 -0.1309 0.7356 0.087 Uiso 1 1 calc R . .
C12 C -0.4273(11) 0.0418(12) 0.8161(7) 0.072(3) Uani 1 1 d . . .
H12A H -0.4359 -0.0467 0.8169 0.087 Uiso 1 1 calc R . .
H12B H -0.3951 0.0823 0.8613 0.087 Uiso 1 1 calc R . .
C13 C -0.3257(10) 0.1248(11) 0.7634(6) 0.056(3) Uani 1 1 d . . .
H13A H -0.2393 0.1335 0.7746 0.067 Uiso 1 1 calc R . .
H13B H -0.3531 0.0843 0.7178 0.067 Uiso 1 1 calc R . .
C14 C -0.2119(9) 0.3588(10) 0.7305(6) 0.055(2) Uani 1 1 d . . .
C15 C -0.2091(10) 0.4818(9) 0.7329(6) 0.049(2) Uani 1 1 d . . .
H15A H -0.2775 0.4868 0.7561 0.058 Uiso 1 1 calc R . .
C16 C -0.1108(9) 0.5931(11) 0.7026(5) 0.053(2) Uani 1 1 d . . .
H16A H -0.1133 0.6729 0.7033 0.063 Uiso 1 1 calc R . .
C17 C -0.0013(11) 0.5877(10) 0.6689(6) 0.0475(19) Uani 1 1 d . . .
C18 C -0.0034(9) 0.4639(8) 0.6688(5) 0.0444(19) Uani 1 1 d . . .
C19 C -0.1064(9) 0.3517(9) 0.7006(5) 0.050(2) Uani 1 1 d . . .
H19A H -0.1046 0.2716 0.7019 0.060 Uiso 1 1 calc R . .
C20 C 0.1094(9) 0.4589(10) 0.6384(5) 0.052(2) Uani 1 1 d . . .
H20A H 0.1147 0.3808 0.6414 0.063 Uiso 1 1 calc R . .
C21 C 0.2061(9) 0.5678(10) 0.6059(5) 0.052(2) Uani 1 1 d . . .
C22 C 0.2115(12) 0.6914(11) 0.6089(6) 0.060(3) Uani 1 1 d . . .
H22A H 0.2863 0.7675 0.5913 0.072 Uiso 1 1 calc R . .
C23 C 0.1080(10) 0.7031(10) 0.6377(6) 0.059(3) Uani 1 1 d . . .
H23A H 0.1094 0.7848 0.6367 0.070 Uiso 1 1 calc R . .
C24 C 0.3234(11) 0.4530(13) 0.5783(7) 0.067(3) Uani 1 1 d . . .
H24A H 0.2374 0.3723 0.5704 0.080 Uiso 1 1 calc R . .
H24B H 0.3546 0.4483 0.6245 0.080 Uiso 1 1 calc R . .
C25 C 0.4254(12) 0.4651(12) 0.5240(7) 0.075(3) Uani 1 1 d . . .
H25A H 0.4359 0.3864 0.5266 0.090 Uiso 1 1 calc R . .
H25B H 0.3915 0.4672 0.4782 0.090 Uiso 1 1 calc R . .
C26 C 0.6584(10) 0.5958(11) 0.5763(7) 0.065(3) Uani 1 1 d . . .
H26A H 0.6583 0.5290 0.6037 0.078 Uiso 1 1 calc R . .
C27 C 0.5995(9) 0.7059(9) 0.5066(5) 0.049(2) Uani 1 1 d . . .
H27A H 0.5475 0.7270 0.4779 0.059 Uiso 1 1 calc R . .
C28 C 0.7577(11) 0.7246(13) 0.5687(7) 0.075(3) Uani 1 1 d . . .
H28A H 0.8399 0.7614 0.5916 0.090 Uiso 1 1 calc R . .
N1 N 0.7250(7) 0.7934(8) 0.5246(4) 0.0487(19) Uani 1 1 d . . .
N2 N 0.5568(8) 0.5861(9) 0.5337(5) 0.060(2) Uani 1 1 d . . .
N3 N -0.5619(8) 0.0258(8) 0.8046(5) 0.056(2) Uani 1 1 d . . .
N4 N -0.7281(7) 0.0676(7) 0.8107(4) 0.0496(19) Uani 1 1 d . . .
O1 O 0.3102(7) 0.5696(7) 0.5718(4) 0.068(2) Uani 1 1 d . . .
O1W O 0.8430(6) 1.0461(7) 0.6095(4) 0.0556(16) Uani 1 1 d . . .
O2 O -0.3169(7) 0.2562(7) 0.7649(4) 0.065(2) Uani 1 1 d . . .
O2W O 0.8015(6) 0.9494(7) 0.3915(4) 0.0559(17) Uani 1 1 d . . .
O3 O 1.0119(6) 0.9980(7) 0.5016(4) 0.0554(17) Uani 1 1 d . . .
O3W O 0.7005(9) 0.1319(11) 0.3566(5) 0.100(3) Uani 1 1 d . . .
O4 O 1.0380(9) 0.9575(12) 0.3915(5) 0.109(4) Uani 1 1 d . . .
O5 O 1.6036(10) 1.0272(15) 0.5983(5) 0.136(5) Uani 1 1 d . . .
O6 O 1.6482(6) 1.0015(7) 0.4930(4) 0.0598(19) 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
Co1 O3 2.083(6) . ?
Co1 N1 2.089(8) . ?
Co1 N4 2.095(8) 2_674 ?
Co1 O6 2.116(6) 1_455 ?
Co1 O2W 2.156(7) . ?
Co1 O1W 2.158(7) . ?
C1 O3 1.250(11) . ?
C1 O4 1.260(13) . ?
C1 C2 1.565(12) . ?
C2 C8 1.311(15) . ?
C2 C3 1.388(14) . ?
C3 C4 1.481(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(17) . ?
C4 H4 0.9300 . ?
C5 C7 1.287(16) . ?
C5 C6 1.563(14) . ?
C6 O6 1.208(13) . ?
C6 O5 1.226(15) . ?
C7 C8 1.298(15) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 N4 1.312(12) . ?
C9 N3 1.325(13) . ?
C9 H9A 0.9300 . ?
C10 C11 1.358(16) . ?
C10 N4 1.399(13) . ?
C10 H10A 0.9300 . ?
C11 N3 1.363(14) . ?
C11 H11A 0.9300 . ?
C12 N3 1.477(13) . ?
C12 C13 1.478(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.460(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O2 1.362(12) . ?
C14 C19 1.379(13) . ?
C14 C15 1.397(13) . ?
C15 C16 1.343(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.443(14) . ?
C16 H16A 0.9300 . ?
C17 C18 1.409(12) . ?
C17 C23 1.423(15) . ?
C18 C19 1.381(13) . ?
C18 C20 1.447(13) . ?
C19 H19A 0.9300 . ?
C20 C21 1.342(13) . ?
C20 H20A 0.9300 . ?
C21 O1 1.354(11) . ?
C21 C22 1.389(14) . ?
C22 C23 1.377(15) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 O1 1.425(14) . ?
C24 C25 1.523(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 N2 1.463(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.349(15) . ?
C26 N2 1.384(13) . ?
C26 H26A 0.9300 . ?
C27 N2 1.315(12) . ?
C27 N1 1.325(11) . ?
C27 H27A 0.9300 . ?
C28 N1 1.334(14) . ?
C28 H28A 0.9300 . ?
N4 Co1 2.095(8) 3_465 ?
O6 Co1 2.116(6) 1_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 N1 90.8(3) . . ?
O3 Co1 N4 90.6(3) . 2_674 ?
N1 Co1 N4 178.5(3) . 2_674 ?
O3 Co1 O6 176.6(3) . 1_455 ?
N1 Co1 O6 90.7(3) . 1_455 ?
N4 Co1 O6 88.0(3) 2_674 1_455 ?
O3 Co1 O2W 92.0(2) . . ?
N1 Co1 O2W 89.8(3) . . ?
N4 Co1 O2W 90.7(3) 2_674 . ?
O6 Co1 O2W 84.9(3) 1_455 . ?
O3 Co1 O1W 92.9(3) . . ?
N1 Co1 O1W 89.8(3) . . ?
N4 Co1 O1W 89.5(3) 2_674 . ?
O6 Co1 O1W 90.2(3) 1_455 . ?
O2W Co1 O1W 175.1(2) . . ?
O3 C1 O4 124.8(9) . . ?
O3 C1 C2 117.7(9) . . ?
O4 C1 C2 117.3(8) . . ?
C8 C2 C3 122.2(10) . . ?
C8 C2 C1 124.8(10) . . ?
C3 C2 C1 112.9(8) . . ?
C2 C3 C4 115.9(8) . . ?
C2 C3 H3 122.1 . . ?
C4 C3 H3 122.1 . . ?
C5 C4 C3 115.1(9) . . ?
C5 C4 H4 122.4 . . ?
C3 C4 H4 122.4 . . ?
C7 C5 C4 121.2(9) . . ?
C7 C5 C6 127.7(10) . . ?
C4 C5 C6 111.1(11) . . ?
O6 C6 O5 124.1(11) . . ?
O6 C6 C5 115.7(11) . . ?
O5 C6 C5 120.1(11) . . ?
C5 C7 C8 123.5(11) . . ?
C5 C7 H7A 118.3 . . ?
C8 C7 H7A 118.3 . . ?
C7 C8 C2 121.5(12) . . ?
C7 C8 H8A 119.3 . . ?
C2 C8 H8A 119.3 . . ?
N4 C9 N3 112.3(9) . . ?
N4 C9 H9A 123.9 . . ?
N3 C9 H9A 123.9 . . ?
C11 C10 N4 108.0(10) . . ?
C11 C10 H10A 126.0 . . ?
N4 C10 H10A 126.0 . . ?
C10 C11 N3 107.0(9) . . ?
C10 C11 H11A 126.5 . . ?
N3 C11 H11A 126.5 . . ?
N3 C12 C13 114.6(9) . . ?
N3 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
N3 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O2 C13 C12 106.1(9) . . ?
O2 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
O2 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
O2 C14 C19 125.2(9) . . ?
O2 C14 C15 114.8(8) . . ?
C19 C14 C15 119.7(9) . . ?
C16 C15 C14 122.1(9) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 119.4(9) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C23 120.0(10) . . ?
C18 C17 C16 117.9(9) . . ?
C23 C17 C16 122.1(9) . . ?
C19 C18 C17 121.0(9) . . ?
C19 C18 C20 120.5(8) . . ?
C17 C18 C20 118.4(9) . . ?
C14 C19 C18 119.9(8) . . ?
C14 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C18 119.5(9) . . ?
C21 C20 H20A 120.3 . . ?
C18 C20 H20A 120.3 . . ?
C20 C21 O1 123.6(10) . . ?
C20 C21 C22 121.7(10) . . ?
O1 C21 C22 114.6(9) . . ?
C23 C22 C21 121.1(11) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C17 118.7(10) . . ?
C22 C23 H23A 120.6 . . ?
C17 C23 H23A 120.6 . . ?
O1 C24 C25 107.0(10) . . ?
O1 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
O1 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
N2 C25 C24 112.3(9) . . ?
N2 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C28 C26 N2 103.9(10) . . ?
C28 C26 H26A 128.1 . . ?
N2 C26 H26A 128.1 . . ?
N2 C27 N1 112.6(8) . . ?
N2 C27 H27A 123.7 . . ?
N1 C27 H27A 123.7 . . ?
N1 C28 C26 112.6(10) . . ?
N1 C28 H28A 123.7 . . ?
C26 C28 H28A 123.7 . . ?
C27 N1 C28 103.9(8) . . ?
C27 N1 Co1 126.4(6) . . ?
C28 N1 Co1 129.1(7) . . ?
C27 N2 C26 107.0(8) . . ?
C27 N2 C25 127.6(10) . . ?
C26 N2 C25 125.4(10) . . ?
C9 N3 C11 107.3(9) . . ?
C9 N3 C12 125.8(10) . . ?
C11 N3 C12 126.9(10) . . ?
C9 N4 C10 105.2(9) . . ?
C9 N4 Co1 126.0(7) . 3_465 ?
C10 N4 Co1 128.7(7) . 3_465 ?
C21 O1 C24 116.8(8) . . ?
C14 O2 C13 117.2(7) . . ?
C1 O3 Co1 130.8(7) . . ?
C6 O6 Co1 132.2(8) . 1_655 ?

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
O3 C1 C2 C8 171.6(10) . . . . ?
O4 C1 C2 C8 -11.5(16) . . . . ?
O3 C1 C2 C3 -13.4(13) . . . . ?
O4 C1 C2 C3 163.5(11) . . . . ?
C8 C2 C3 C4 4.1(13) . . . . ?
C1 C2 C3 C4 -171.1(9) . . . . ?
C2 C3 C4 C5 -7.7(14) . . . . ?
C3 C4 C5 C7 4.7(16) . . . . ?
C3 C4 C5 C6 -173.9(9) . . . . ?
C7 C5 C6 O6 19.8(16) . . . . ?
C4 C5 C6 O6 -161.7(10) . . . . ?
C7 C5 C6 O5 -157.5(14) . . . . ?
C4 C5 C6 O5 20.9(16) . . . . ?
C4 C5 C7 C8 2.7(18) . . . . ?
C6 C5 C7 C8 -179.0(11) . . . . ?
C5 C7 C8 C2 -7.1(18) . . . . ?
C3 C2 C8 C7 3.3(16) . . . . ?
C1 C2 C8 C7 177.9(10) . . . . ?
N4 C10 C11 N3 -0.6(14) . . . . ?
N3 C12 C13 O2 58.6(13) . . . . ?
O2 C14 C15 C16 178.8(10) . . . . ?
C19 C14 C15 C16 4.6(17) . . . . ?
C14 C15 C16 C17 -2.6(17) . . . . ?
C15 C16 C17 C18 0.6(15) . . . . ?
C15 C16 C17 C23 -178.1(10) . . . . ?
C23 C17 C18 C19 178.0(10) . . . . ?
C16 C17 C18 C19 -0.7(14) . . . . ?
C23 C17 C18 C20 1.9(14) . . . . ?
C16 C17 C18 C20 -176.8(9) . . . . ?
O2 C14 C19 C18 -178.2(10) . . . . ?
C15 C14 C19 C18 -4.6(16) . . . . ?
C17 C18 C19 C14 2.7(15) . . . . ?
C20 C18 C19 C14 178.7(9) . . . . ?
C19 C18 C20 C21 178.0(9) . . . . ?
C17 C18 C20 C21 -5.9(14) . . . . ?
C18 C20 C21 O1 -175.2(9) . . . . ?
C18 C20 C21 C22 9.3(15) . . . . ?
C20 C21 C22 C23 -8.7(16) . . . . ?
O1 C21 C22 C23 175.4(10) . . . . ?
C21 C22 C23 C17 4.4(17) . . . . ?
C18 C17 C23 C22 -1.2(16) . . . . ?
C16 C17 C23 C22 177.4(10) . . . . ?
O1 C24 C25 N2 59.6(14) . . . . ?
N2 C26 C28 N1 -0.5(14) . . . . ?
N2 C27 N1 C28 -3.8(12) . . . . ?
N2 C27 N1 Co1 -175.2(7) . . . . ?
C26 C28 N1 C27 2.5(14) . . . . ?
C26 C28 N1 Co1 173.6(8) . . . . ?
O3 Co1 N1 C27 -150.6(8) . . . . ?
N4 Co1 N1 C27 53(15) 2_674 . . . ?
O6 Co1 N1 C27 26.3(8) 1_455 . . . ?
O2W Co1 N1 C27 -58.7(8) . . . . ?
O1W Co1 N1 C27 116.5(8) . . . . ?
O3 Co1 N1 C28 40.2(10) . . . . ?
N4 Co1 N1 C28 -116(14) 2_674 . . . ?
O6 Co1 N1 C28 -142.9(10) 1_455 . . . ?
O2W Co1 N1 C28 132.1(10) . . . . ?
O1W Co1 N1 C28 -52.8(10) . . . . ?
N1 C27 N2 C26 3.6(12) . . . . ?
N1 C27 N2 C25 -178.8(9) . . . . ?
C28 C26 N2 C27 -1.8(13) . . . . ?
C28 C26 N2 C25 -179.5(11) . . . . ?
C24 C25 N2 C27 -90.3(14) . . . . ?
C24 C25 N2 C26 86.8(14) . . . . ?
N4 C9 N3 C11 -4.4(12) . . . . ?
N4 C9 N3 C12 175.5(9) . . . . ?
C10 C11 N3 C9 2.9(14) . . . . ?
C10 C11 N3 C12 -177.0(10) . . . . ?
C13 C12 N3 C9 -97.0(14) . . . . ?
C13 C12 N3 C11 82.9(15) . . . . ?
N3 C9 N4 C10 4.0(11) . . . . ?
N3 C9 N4 Co1 -172.6(6) . . . 3_465 ?
C11 C10 N4 C9 -2.0(13) . . . . ?
C11 C10 N4 Co1 174.4(8) . . . 3_465 ?
C20 C21 O1 C24 -7.2(14) . . . . ?
C22 C21 O1 C24 168.5(10) . . . . ?
C25 C24 O1 C21 167.8(9) . . . . ?
C19 C14 O2 C13 -6.9(15) . . . . ?
C15 C14 O2 C13 179.3(9) . . . . ?
C12 C13 O2 C14 167.7(10) . . . . ?
O4 C1 O3 Co1 7.2(18) . . . . ?
C2 C1 O3 Co1 -176.2(6) . . . . ?
N1 Co1 O3 C1 88.7(9) . . . . ?
N4 Co1 O3 C1 -91.8(9) 2_674 . . . ?
O6 Co1 O3 C1 -27(5) 1_455 . . . ?
O2W Co1 O3 C1 -1.1(9) . . . . ?
O1W Co1 O3 C1 178.6(9) . . . . ?
O5 C6 O6 Co1 2.3(19) . . . 1_655 ?
C5 C6 O6 Co1 -174.9(6) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.096
_database_code_depnum_ccdc_archive 'CCDC 919451'
#######################################################################
#
#                 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_CCDC

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 N8 O15 Zn2'
_chemical_formula_weight         1203.76

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'
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                   9.779(4)
_cell_length_b                   13.952(6)
_cell_length_c                   21.144(9)
_cell_angle_alpha                92.178(9)
_cell_angle_beta                 96.238(9)
_cell_angle_gamma                109.309(8)
_cell_volume                     2698(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2160
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_process_details   SADABS

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14979
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.1138
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10469
_reflns_number_gt                5406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0507P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10469
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
O10 O 1.0434(4) 0.2043(3) 0.12769(18) 0.0747(12) Uani 1 1 d . . .
C21 C 1.3220(9) 0.4300(6) 0.0323(3) 0.104(3) Uani 1 1 d . . .
H21A H 1.3019 0.3782 0.0001 0.125 Uiso 1 1 calc R . .
N4 N 1.3502(5) 0.4201(4) 0.0946(2) 0.0543(12) Uani 1 1 d . . .
C19 C 1.3746(7) 0.5100(5) 0.1221(3) 0.0713(18) Uani 1 1 d . . .
H19A H 1.4007 0.5264 0.1658 0.086 Uiso 1 1 calc R . .
C20 C 1.3270(10) 0.5254(7) 0.0234(4) 0.121(3) Uani 1 1 d . . .
H20A H 1.3118 0.5518 -0.0155 0.145 Uiso 1 1 calc R . .
N3 N 1.3581(7) 0.5756(4) 0.0812(3) 0.0785(16) Uani 1 1 d . . .
C18 C 1.3918(9) 0.6851(5) 0.0947(3) 0.099(2) Uani 1 1 d . . .
H18A H 1.3631 0.7135 0.0563 0.119 Uiso 1 1 calc R . .
H18B H 1.4965 0.7170 0.1058 0.119 Uiso 1 1 calc R . .
N8 N -0.3750(5) -0.1947(3) 0.92722(19) 0.0507(11) Uani 1 1 d . . .
C39 C -0.2598(6) -0.1167(4) 0.9487(3) 0.0555(15) Uani 1 1 d . . .
H39A H -0.1685 -0.1043 0.9352 0.067 Uiso 1 1 calc R . .
C41 C -0.4294(7) -0.1007(5) 0.9979(3) 0.084(2) Uani 1 1 d . . .
H41A H -0.4809 -0.0768 1.0255 0.100 Uiso 1 1 calc R . .
N7 N -0.2882(5) -0.0576(3) 0.9918(2) 0.0516(12) Uani 1 1 d . . .
C42 C -0.1876(6) 0.0356(4) 1.0238(2) 0.0565(15) Uani 1 1 d . . .
H42A H -0.1042 0.0220 1.0456 0.068 Uiso 1 1 calc R . .
H42B H -0.2349 0.0599 1.0558 0.068 Uiso 1 1 calc R . .
O9 O 1.2439(4) 0.2575(3) 0.19591(16) 0.0593(10) Uani 1 1 d . . .
C58 C 1.1070(7) 0.2305(4) 0.1820(3) 0.0492(14) Uani 1 1 d . . .
Zn1 Zn 0.73197(6) 0.33395(4) 0.50018(2) 0.04067(18) Uani 1 1 d . . .
Zn2 Zn 1.61967(6) 0.69598(5) 0.86439(3) 0.04465(19) Uani 1 1 d . . .
C1 C 0.5706(6) 0.1687(4) 0.5731(2) 0.0508(14) Uani 1 1 d . . .
H1A H 0.6385 0.1960 0.6091 0.061 Uiso 1 1 calc R . .
C2 C 0.4526(6) 0.1484(4) 0.4799(2) 0.0482(13) Uani 1 1 d . . .
H2A H 0.4231 0.1592 0.4382 0.058 Uiso 1 1 calc R . .
C3 C 0.3858(6) 0.0689(4) 0.5111(3) 0.0563(15) Uani 1 1 d . . .
H3A H 0.3027 0.0143 0.4953 0.068 Uiso 1 1 calc R . .
C4 C 0.4317(7) 0.0161(5) 0.6219(3) 0.0660(17) Uani 1 1 d . . .
H4A H 0.5224 0.0261 0.6493 0.079 Uiso 1 1 calc R . .
H4B H 0.3943 -0.0543 0.6044 0.079 Uiso 1 1 calc R . .
C5 C 0.3249(7) 0.0355(4) 0.6607(3) 0.0675(17) Uani 1 1 d . . .
H5A H 0.2308 0.0206 0.6350 0.081 Uiso 1 1 calc R . .
H5B H 0.3124 -0.0067 0.6965 0.081 Uiso 1 1 calc R . .
C6 C 0.3177(7) 0.1735(5) 0.7281(3) 0.0578(15) Uani 1 1 d . . .
C7 C 0.3603(7) 0.2799(5) 0.7371(3) 0.0656(17) Uani 1 1 d . . .
H7A H 0.4271 0.3205 0.7126 0.079 Uiso 1 1 calc R . .
C8 C 0.3051(7) 0.3231(5) 0.7807(3) 0.0678(18) Uani 1 1 d . . .
H8A H 0.3318 0.3937 0.7851 0.081 Uiso 1 1 calc R . .
C9 C 0.2089(7) 0.2652(4) 0.8196(3) 0.0562(15) Uani 1 1 d . . .
C10 C 0.1666(6) 0.1586(4) 0.8115(2) 0.0507(14) Uani 1 1 d . . .
C11 C 0.2213(6) 0.1139(4) 0.7642(3) 0.0583(15) Uani 1 1 d . . .
H11A H 0.1917 0.0433 0.7575 0.070 Uiso 1 1 calc R . .
C12 C 0.0728(6) 0.1007(4) 0.8513(3) 0.0561(15) Uani 1 1 d . . .
H12A H 0.0435 0.0300 0.8458 0.067 Uiso 1 1 calc R . .
C13 C 0.0229(6) 0.1447(4) 0.8978(3) 0.0529(14) Uani 1 1 d . . .
C14 C 0.0610(7) 0.2506(5) 0.9055(3) 0.0643(17) Uani 1 1 d . . .
H14A H 0.0249 0.2811 0.9365 0.077 Uiso 1 1 calc R . .
C15 C 0.1523(7) 0.3081(5) 0.8666(3) 0.0675(18) Uani 1 1 d . . .
H15A H 0.1778 0.3786 0.8715 0.081 Uiso 1 1 calc R . .
O11 O -0.0587(4) 0.0807(3) 0.93722(17) 0.0640(11) Uani 1 1 d . . .
C17 C -0.1351(7) 0.1169(4) 0.9799(3) 0.0611(16) Uani 1 1 d . . .
H17A H -0.2170 0.1307 0.9568 0.073 Uiso 1 1 calc R . .
H17B H -0.0711 0.1792 1.0038 0.073 Uiso 1 1 calc R . .
C22 C 0.7772(6) 0.5500(4) 0.4900(2) 0.0464(13) Uani 1 1 d . . .
H22A H 0.8659 0.5667 0.5162 0.056 Uiso 1 1 calc R . .
C23 C 0.5748(6) 0.4676(5) 0.4357(2) 0.0558(15) Uani 1 1 d . . .
H23A H 0.4934 0.4141 0.4169 0.067 Uiso 1 1 calc R . .
C24 C 0.5971(7) 0.5662(5) 0.4291(3) 0.0622(17) Uani 1 1 d . . .
H24A H 0.5358 0.5934 0.4048 0.075 Uiso 1 1 calc R . .
C25 C 0.8007(8) 0.7266(5) 0.4660(3) 0.0735(19) Uani 1 1 d . . .
H25A H 0.8609 0.7502 0.5069 0.088 Uiso 1 1 calc R . .
H25B H 0.7306 0.7622 0.4612 0.088 Uiso 1 1 calc R . .
C26 C 0.8954(6) 0.7495(4) 0.4130(3) 0.0623(16) Uani 1 1 d . . .
H26A H 0.9717 0.7194 0.4197 0.075 Uiso 1 1 calc R . .
H26B H 0.8372 0.7213 0.3722 0.075 Uiso 1 1 calc R . .
C27 C 1.0483(7) 0.8921(5) 0.3682(3) 0.0604(16) Uani 1 1 d . . .
C28 C 1.0996(7) 0.9994(5) 0.3683(3) 0.0689(18) Uani 1 1 d . . .
H28A H 1.0724 1.0391 0.3974 0.083 Uiso 1 1 calc R . .
C29 C 1.1879(7) 1.0428(5) 0.3257(3) 0.0690(18) Uani 1 1 d . . .
H29A H 1.2219 1.1134 0.3258 0.083 Uiso 1 1 calc R . .
C30 C 1.2310(7) 0.9855(5) 0.2811(3) 0.0620(16) Uani 1 1 d . . .
C31 C 1.1793(6) 0.8783(4) 0.2812(3) 0.0570(16) Uani 1 1 d . . .
C32 C 1.0876(6) 0.8344(4) 0.3262(3) 0.0571(16) Uani 1 1 d . . .
H32A H 1.0532 0.7639 0.3272 0.068 Uiso 1 1 calc R . .
C33 C 1.2232(7) 0.8210(4) 0.2374(3) 0.0620(16) Uani 1 1 d . . .
H33A H 1.1917 0.7505 0.2378 0.074 Uiso 1 1 calc R . .
C34 C 1.3099(7) 0.8661(5) 0.1948(3) 0.0661(17) Uani 1 1 d . . .
C35 C 1.3617(7) 0.9723(5) 0.1937(3) 0.0762(19) Uani 1 1 d . . .
H35A H 1.4231 1.0030 0.1642 0.091 Uiso 1 1 calc R . .
C36 C 1.3218(7) 1.0291(5) 0.2355(3) 0.0738(19) Uani 1 1 d . . .
H36A H 1.3554 1.0995 0.2342 0.089 Uiso 1 1 calc R . .
O12 O 1.3575(5) 0.8182(3) 0.1487(2) 0.0809(13) Uani 1 1 d . . .
C38 C 1.3174(8) 0.7099(5) 0.1471(3) 0.0765(19) Uani 1 1 d . . .
H38A H 1.2123 0.6774 0.1380 0.092 Uiso 1 1 calc R . .
H38B H 1.3514 0.6888 0.1872 0.092 Uiso 1 1 calc R . .
C40 C -0.4828(7) -0.1828(5) 0.9582(3) 0.086(2) Uani 1 1 d . . .
H40A H -0.5796 -0.2259 0.9523 0.103 Uiso 1 1 calc R . .
C43 C 0.7950(7) 0.2696(4) 0.3916(3) 0.0484(14) Uani 1 1 d . . .
C44 C 0.8727(6) 0.2525(4) 0.3377(2) 0.0402(12) Uani 1 1 d . . .
C45 C 0.7984(6) 0.2132(4) 0.2786(2) 0.0479(13) Uani 1 1 d . . .
H45A H 0.6970 0.1930 0.2722 0.057 Uiso 1 1 calc R . .
C46 C 0.8729(6) 0.2033(4) 0.2287(2) 0.0481(13) Uani 1 1 d . . .
H46A H 0.8209 0.1756 0.1890 0.058 Uiso 1 1 calc R . .
C47 C 1.0221(6) 0.2334(4) 0.2361(2) 0.0402(12) Uani 1 1 d . . .
C48 C 1.0962(6) 0.2708(4) 0.2958(2) 0.0506(14) Uani 1 1 d . . .
H48A H 1.1975 0.2897 0.3022 0.061 Uiso 1 1 calc R . .
C49 C 1.0225(6) 0.2805(4) 0.3461(2) 0.0485(14) Uani 1 1 d . . .
H49A H 1.0744 0.3062 0.3861 0.058 Uiso 1 1 calc R . .
C50 C 0.8406(6) 0.4122(4) 0.6282(2) 0.0441(13) Uani 1 1 d . . .
C51 C 0.9646(5) 0.4597(4) 0.6797(2) 0.0383(12) Uani 1 1 d . . .
C52 C 1.1037(6) 0.4874(4) 0.6656(2) 0.0420(13) Uani 1 1 d . . .
H52A H 1.1202 0.4741 0.6242 0.050 Uiso 1 1 calc R . .
C53 C 1.2217(6) 0.5353(4) 0.7115(2) 0.0424(12) Uani 1 1 d . . .
H53A H 1.3164 0.5547 0.7009 0.051 Uiso 1 1 calc R . .
C54 C 1.1975(5) 0.5537(3) 0.7727(2) 0.0383(12) Uani 1 1 d . . .
C55 C 1.0581(6) 0.5236(4) 0.7877(2) 0.0466(13) Uani 1 1 d . . .
H55A H 1.0417 0.5343 0.8295 0.056 Uiso 1 1 calc R . .
C56 C 0.9415(6) 0.4776(4) 0.7414(2) 0.0466(13) Uani 1 1 d . . .
H56A H 0.8468 0.4586 0.7519 0.056 Uiso 1 1 calc R . .
C57 C 1.3241(6) 0.6079(4) 0.8226(3) 0.0455(13) Uani 1 1 d . . .
N1 N 0.5717(4) 0.2119(3) 0.51868(18) 0.0459(11) Uani 1 1 d . . .
N2 N 0.4612(5) 0.0823(3) 0.5701(2) 0.0500(11) Uani 1 1 d . . .
N5 N 0.6899(4) 0.4571(3) 0.47432(17) 0.0403(10) Uani 1 1 d . . .
N6 N 0.7247(5) 0.6185(4) 0.4641(2) 0.0532(12) Uani 1 1 d . . .
O1 O 0.3826(5) 0.1395(3) 0.68251(19) 0.0741(12) Uani 1 1 d . . .
O2 O 0.9578(5) 0.8567(3) 0.4134(2) 0.0744(12) Uani 1 1 d . . .
O3 O 0.8687(4) 0.3058(3) 0.44511(16) 0.0543(10) Uani 1 1 d . . .
O4 O 0.6610(4) 0.2492(3) 0.38303(17) 0.0647(11) Uani 1 1 d . . .
O5 O 0.8721(4) 0.3830(3) 0.57661(15) 0.0509(9) Uani 1 1 d . . .
O6 O 0.7143(4) 0.4023(3) 0.63864(17) 0.0674(11) Uani 1 1 d . . .
O7 O 1.3059(4) 0.6129(3) 0.87895(17) 0.0659(11) Uani 1 1 d . . .
O8 O 1.4464(4) 0.6443(3) 0.80295(16) 0.0590(10) Uani 1 1 d . . .
O3W O 0.4379(5) 0.2870(4) 0.3191(2) 0.0934(14) Uani 1 1 d . . .
O2W O 0.4020(5) 0.4971(3) 0.27508(18) 0.0795(12) Uani 1 1 d . . .
O1W O 0.1162(6) 0.6760(5) 0.9407(2) 0.140(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
O10 C58 1.225(6) . ?
C21 C20 1.338(9) . ?
C21 N4 1.337(7) . ?
C21 H21A 0.9300 . ?
N4 C19 1.299(7) . ?
N4 Zn2 1.957(5) 2_866 ?
C19 N3 1.319(7) . ?
C19 H19A 0.9300 . ?
C20 N3 1.338(8) . ?
C20 H20A 0.9300 . ?
N3 C18 1.462(8) . ?
C18 C38 1.479(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N8 C39 1.304(6) . ?
N8 C40 1.351(7) . ?
N8 Zn2 1.968(4) 1_345 ?
C39 N7 1.318(6) . ?
C39 H39A 0.9300 . ?
C41 C40 1.315(8) . ?
C41 N7 1.334(7) . ?
C41 H41A 0.9300 . ?
N7 C42 1.435(6) . ?
C42 C17 1.485(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
O9 C58 1.262(6) . ?
O9 Zn2 1.920(4) 2_866 ?
C58 C47 1.493(7) . ?
Zn1 O5 1.942(3) . ?
Zn1 N5 1.978(4) . ?
Zn1 N1 1.982(4) . ?
Zn1 O3 1.987(3) . ?
Zn2 O9 1.920(4) 2_866 ?
Zn2 O8 1.929(4) . ?
Zn2 N4 1.957(5) 2_866 ?
Zn2 N8 1.968(4) 1_765 ?
C1 N2 1.315(6) . ?
C1 N1 1.319(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.328(7) . ?
C2 N1 1.367(6) . ?
C2 H2A 0.9300 . ?
C3 N2 1.351(6) . ?
C3 H3A 0.9300 . ?
C4 N2 1.452(6) . ?
C4 C5 1.481(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O1 1.410(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O1 1.361(6) . ?
C6 C11 1.359(7) . ?
C6 C7 1.403(7) . ?
C7 C8 1.337(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.390(8) . ?
C8 H8A 0.9300 . ?
C9 C15 1.394(8) . ?
C9 C10 1.405(7) . ?
C10 C12 1.390(7) . ?
C10 C11 1.401(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(7) . ?
C12 H12A 0.9300 . ?
C13 O11 1.363(6) . ?
C13 C14 1.397(7) . ?
C14 C15 1.362(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
O11 C17 1.412(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C22 N5 1.301(6) . ?
C22 N6 1.334(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.336(7) . ?
C23 N5 1.368(6) . ?
C23 H23A 0.9300 . ?
C24 N6 1.340(7) . ?
C24 H24A 0.9300 . ?
C25 N6 1.441(7) . ?
C25 C26 1.508(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O2 1.416(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C32 1.345(7) . ?
C27 O2 1.367(7) . ?
C27 C28 1.413(8) . ?
C28 C29 1.336(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.400(8) . ?
C29 H29A 0.9300 . ?
C30 C36 1.401(8) . ?
C30 C31 1.411(7) . ?
C31 C32 1.398(7) . ?
C31 C33 1.393(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.335(8) . ?
C33 H33A 0.9300 . ?
C34 O12 1.367(7) . ?
C34 C35 1.401(8) . ?
C35 C36 1.336(8) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
O12 C38 1.428(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 H40A 0.9300 . ?
C43 O4 1.236(6) . ?
C43 O3 1.263(6) . ?
C43 C44 1.489(7) . ?
C44 C49 1.375(7) . ?
C44 C45 1.371(6) . ?
C45 C46 1.373(6) . ?
C45 H45A 0.9300 . ?
C46 C47 1.367(7) . ?
C46 H46A 0.9300 . ?
C47 C48 1.374(6) . ?
C48 C49 1.375(6) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 O6 1.242(6) . ?
C50 O5 1.253(6) . ?
C50 C51 1.491(6) . ?
C51 C52 1.355(6) . ?
C51 C56 1.376(6) . ?
C52 C53 1.385(6) . ?
C52 H52A 0.9300 . ?
C53 C54 1.371(6) . ?
C53 H53A 0.9300 . ?
C54 C55 1.364(6) . ?
C54 C57 1.501(7) . ?
C55 C56 1.377(6) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 O7 1.226(6) . ?
C57 O8 1.259(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
C20 C21 N4 109.9(6) . . ?
C20 C21 H21A 125.0 . . ?
N4 C21 H21A 125.0 . . ?
C19 N4 C21 104.8(5) . . ?
C19 N4 Zn2 126.1(4) . 2_866 ?
C21 N4 Zn2 128.4(5) . 2_866 ?
N4 C19 N3 112.5(6) . . ?
N4 C19 H19A 123.8 . . ?
N3 C19 H19A 123.8 . . ?
C21 C20 N3 106.6(6) . . ?
C21 C20 H20A 126.7 . . ?
N3 C20 H20A 126.7 . . ?
C19 N3 C20 106.2(6) . . ?
C19 N3 C18 126.8(6) . . ?
C20 N3 C18 126.3(6) . . ?
N3 C18 C38 113.1(6) . . ?
N3 C18 H18A 109.0 . . ?
C38 C18 H18A 109.0 . . ?
N3 C18 H18B 109.0 . . ?
C38 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C39 N8 C40 104.9(5) . . ?
C39 N8 Zn2 125.4(4) . 1_345 ?
C40 N8 Zn2 129.7(4) . 1_345 ?
N8 C39 N7 111.9(5) . . ?
N8 C39 H39A 124.1 . . ?
N7 C39 H39A 124.1 . . ?
C40 C41 N7 108.0(5) . . ?
C40 C41 H41A 126.0 . . ?
N7 C41 H41A 126.0 . . ?
C39 N7 C41 106.0(5) . . ?
C39 N7 C42 126.4(5) . . ?
C41 N7 C42 127.5(5) . . ?
N7 C42 C17 113.3(4) . . ?
N7 C42 H42A 108.9 . . ?
C17 C42 H42A 108.9 . . ?
N7 C42 H42B 108.9 . . ?
C17 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C58 O9 Zn2 124.0(3) . 2_866 ?
O10 C58 O9 123.9(5) . . ?
O10 C58 C47 119.9(5) . . ?
O9 C58 C47 116.1(5) . . ?
O5 Zn1 N5 103.47(16) . . ?
O5 Zn1 N1 108.85(16) . . ?
N5 Zn1 N1 120.20(17) . . ?
O5 Zn1 O3 96.70(15) . . ?
N5 Zn1 O3 109.43(15) . . ?
N1 Zn1 O3 114.89(16) . . ?
O9 Zn2 O8 96.81(16) 2_866 . ?
O9 Zn2 N4 110.20(17) 2_866 2_866 ?
O8 Zn2 N4 107.76(18) . 2_866 ?
O9 Zn2 N8 112.77(18) 2_866 1_765 ?
O8 Zn2 N8 116.32(17) . 1_765 ?
N4 Zn2 N8 111.95(19) 2_866 1_765 ?
N2 C1 N1 111.4(5) . . ?
N2 C1 H1A 124.3 . . ?
N1 C1 H1A 124.3 . . ?
C3 C2 N1 109.2(5) . . ?
C3 C2 H2A 125.4 . . ?
N1 C2 H2A 125.4 . . ?
C2 C3 N2 107.2(5) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N2 C4 C5 112.6(5) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O1 C5 C4 106.3(5) . . ?
O1 C5 H5A 110.5 . . ?
C4 C5 H5A 110.5 . . ?
O1 C5 H5B 110.5 . . ?
C4 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
O1 C6 C11 125.7(5) . . ?
O1 C6 C7 114.1(6) . . ?
C11 C6 C7 120.2(6) . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 121.7(6) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C8 C9 C15 123.0(6) . . ?
C8 C9 C10 118.7(6) . . ?
C15 C9 C10 118.3(6) . . ?
C12 C10 C11 122.1(5) . . ?
C12 C10 C9 118.7(5) . . ?
C11 C10 C9 119.2(5) . . ?
C6 C11 C10 120.1(5) . . ?
C6 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C10 121.6(5) . . ?
C13 C12 H12A 119.2 . . ?
C10 C12 H12A 119.2 . . ?
C12 C13 O11 116.4(5) . . ?
C12 C13 C14 120.3(6) . . ?
O11 C13 C14 123.2(5) . . ?
C15 C14 C13 118.6(6) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C9 122.4(6) . . ?
C14 C15 H15A 118.8 . . ?
C9 C15 H15A 118.8 . . ?
C13 O11 C17 120.3(4) . . ?
O11 C17 C42 106.6(4) . . ?
O11 C17 H17A 110.4 . . ?
C42 C17 H17A 110.4 . . ?
O11 C17 H17B 110.4 . . ?
C42 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N5 C22 N6 112.1(5) . . ?
N5 C22 H22A 124.0 . . ?
N6 C22 H22A 124.0 . . ?
C24 C23 N5 109.8(5) . . ?
C24 C23 H23A 125.1 . . ?
N5 C23 H23A 125.1 . . ?
C23 C24 N6 106.8(5) . . ?
C23 C24 H24A 126.6 . . ?
N6 C24 H24A 126.6 . . ?
N6 C25 C26 109.7(5) . . ?
N6 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N6 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
O2 C26 C25 107.7(5) . . ?
O2 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
O2 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C32 C27 O2 125.8(6) . . ?
C32 C27 C28 120.7(6) . . ?
O2 C27 C28 113.5(6) . . ?
C29 C28 C27 118.8(6) . . ?
C29 C28 H28A 120.6 . . ?
C27 C28 H28A 120.6 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29A 118.9 . . ?
C30 C29 H29A 118.9 . . ?
C36 C30 C31 118.0(6) . . ?
C36 C30 C29 123.3(6) . . ?
C31 C30 C29 118.7(6) . . ?
C32 C31 C33 122.8(6) . . ?
C32 C31 C30 118.2(6) . . ?
C33 C31 C30 119.0(6) . . ?
C27 C32 C31 121.3(6) . . ?
C27 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C34 C33 C31 120.8(6) . . ?
C34 C33 H33A 119.6 . . ?
C31 C33 H33A 119.6 . . ?
C33 C34 O12 126.3(6) . . ?
C33 C34 C35 121.0(7) . . ?
O12 C34 C35 112.7(6) . . ?
C36 C35 C34 119.3(7) . . ?
C36 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
C35 C36 C30 121.9(6) . . ?
C35 C36 H36A 119.1 . . ?
C30 C36 H36A 119.1 . . ?
C34 O12 C38 117.8(5) . . ?
O12 C38 C18 103.3(5) . . ?
O12 C38 H38A 111.1 . . ?
C18 C38 H38A 111.1 . . ?
O12 C38 H38B 111.1 . . ?
C18 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C41 C40 N8 109.2(6) . . ?
C41 C40 H40A 125.4 . . ?
N8 C40 H40A 125.4 . . ?
O4 C43 O3 121.5(5) . . ?
O4 C43 C44 119.8(5) . . ?
O3 C43 C44 118.7(5) . . ?
C49 C44 C45 118.7(5) . . ?
C49 C44 C43 119.9(5) . . ?
C45 C44 C43 121.4(5) . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C47 C46 C45 121.4(5) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C48 C47 C46 118.2(5) . . ?
C48 C47 C58 119.1(5) . . ?
C46 C47 C58 122.8(5) . . ?
C47 C48 C49 120.9(5) . . ?
C47 C48 H48A 119.6 . . ?
C49 C48 H48A 119.6 . . ?
C44 C49 C48 120.5(5) . . ?
C44 C49 H49A 119.7 . . ?
C48 C49 H49A 119.7 . . ?
O6 C50 O5 124.2(5) . . ?
O6 C50 C51 119.2(5) . . ?
O5 C50 C51 116.6(5) . . ?
C52 C51 C56 118.8(5) . . ?
C52 C51 C50 119.6(4) . . ?
C56 C51 C50 121.6(5) . . ?
C51 C52 C53 121.4(5) . . ?
C51 C52 H52A 119.3 . . ?
C53 C52 H52A 119.3 . . ?
C54 C53 C52 119.3(5) . . ?
C54 C53 H53A 120.3 . . ?
C52 C53 H53A 120.3 . . ?
C55 C54 C53 119.7(5) . . ?
C55 C54 C57 120.4(5) . . ?
C53 C54 C57 119.9(5) . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 120.3(5) . . ?
C51 C56 H56A 119.8 . . ?
C55 C56 H56A 119.8 . . ?
O7 C57 O8 123.7(5) . . ?
O7 C57 C54 120.3(5) . . ?
O8 C57 C54 116.0(5) . . ?
C1 N1 C2 105.1(5) . . ?
C1 N1 Zn1 123.8(4) . . ?
C2 N1 Zn1 130.7(4) . . ?
C1 N2 C3 107.2(4) . . ?
C1 N2 C4 124.6(5) . . ?
C3 N2 C4 128.2(5) . . ?
C22 N5 C23 104.5(4) . . ?
C22 N5 Zn1 124.5(3) . . ?
C23 N5 Zn1 130.9(4) . . ?
C24 N6 C22 106.8(5) . . ?
C24 N6 C25 126.4(5) . . ?
C22 N6 C25 126.2(5) . . ?
C6 O1 C5 118.0(5) . . ?
C27 O2 C26 116.1(5) . . ?
C43 O3 Zn1 106.6(3) . . ?
C50 O5 Zn1 123.5(3) . . ?
C57 O8 Zn2 119.0(3) . . ?

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
C20 C21 N4 C19 -1.2(9) . . . . ?
C20 C21 N4 Zn2 -172.2(5) . . . 2_866 ?
C21 N4 C19 N3 2.4(8) . . . . ?
Zn2 N4 C19 N3 173.6(4) 2_866 . . . ?
N4 C21 C20 N3 -0.3(10) . . . . ?
N4 C19 N3 C20 -2.6(9) . . . . ?
N4 C19 N3 C18 -173.1(6) . . . . ?
C21 C20 N3 C19 1.7(9) . . . . ?
C21 C20 N3 C18 172.2(7) . . . . ?
C19 N3 C18 C38 -55.0(10) . . . . ?
C20 N3 C18 C38 136.4(8) . . . . ?
C40 N8 C39 N7 0.9(7) . . . . ?
Zn2 N8 C39 N7 -178.1(3) 1_345 . . . ?
N8 C39 N7 C41 0.0(7) . . . . ?
N8 C39 N7 C42 -178.2(5) . . . . ?
C40 C41 N7 C39 -1.0(8) . . . . ?
C40 C41 N7 C42 177.2(6) . . . . ?
C39 N7 C42 C17 63.9(7) . . . . ?
C41 N7 C42 C17 -114.0(7) . . . . ?
Zn2 O9 C58 O10 20.6(8) 2_866 . . . ?
Zn2 O9 C58 C47 -158.3(3) 2_866 . . . ?
N1 C2 C3 N2 0.7(6) . . . . ?
N2 C4 C5 O1 -56.4(7) . . . . ?
O1 C6 C7 C8 -179.7(5) . . . . ?
C11 C6 C7 C8 -0.7(9) . . . . ?
C6 C7 C8 C9 2.2(9) . . . . ?
C7 C8 C9 C15 178.4(6) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
C8 C9 C10 C12 178.7(5) . . . . ?
C15 C9 C10 C12 -1.3(8) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C15 C9 C10 C11 179.5(5) . . . . ?
O1 C6 C11 C10 177.4(5) . . . . ?
C7 C6 C11 C10 -1.4(8) . . . . ?
C12 C10 C11 C6 -177.2(5) . . . . ?
C9 C10 C11 C6 2.0(8) . . . . ?
C11 C10 C12 C13 178.5(5) . . . . ?
C9 C10 C12 C13 -0.7(8) . . . . ?
C10 C12 C13 O11 -174.8(5) . . . . ?
C10 C12 C13 C14 2.3(8) . . . . ?
C12 C13 C14 C15 -1.9(8) . . . . ?
O11 C13 C14 C15 175.0(5) . . . . ?
C13 C14 C15 C9 -0.1(9) . . . . ?
C8 C9 C15 C14 -178.3(5) . . . . ?
C10 C9 C15 C14 1.7(9) . . . . ?
C12 C13 O11 C17 -169.5(5) . . . . ?
C14 C13 O11 C17 13.6(8) . . . . ?
C13 O11 C17 C42 -169.2(4) . . . . ?
N7 C42 C17 O11 -62.6(6) . . . . ?
N5 C23 C24 N6 -0.9(6) . . . . ?
N6 C25 C26 O2 175.1(4) . . . . ?
C32 C27 C28 C29 0.1(9) . . . . ?
O2 C27 C28 C29 -179.3(5) . . . . ?
C27 C28 C29 C30 0.1(9) . . . . ?
C28 C29 C30 C36 179.2(6) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C36 C30 C31 C32 -179.5(5) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C36 C30 C31 C33 1.5(8) . . . . ?
C29 C30 C31 C33 -179.2(5) . . . . ?
O2 C27 C32 C31 178.9(5) . . . . ?
C28 C27 C32 C31 -0.4(8) . . . . ?
C33 C31 C32 C27 179.4(5) . . . . ?
C30 C31 C32 C27 0.5(8) . . . . ?
C32 C31 C33 C34 179.5(5) . . . . ?
C30 C31 C33 C34 -1.6(8) . . . . ?
C31 C33 C34 O12 -178.4(5) . . . . ?
C31 C33 C34 C35 1.3(9) . . . . ?
C33 C34 C35 C36 -0.9(10) . . . . ?
O12 C34 C35 C36 178.9(5) . . . . ?
C34 C35 C36 C30 0.8(10) . . . . ?
C31 C30 C36 C35 -1.2(9) . . . . ?
C29 C30 C36 C35 179.6(6) . . . . ?
C33 C34 O12 C38 -3.1(9) . . . . ?
C35 C34 O12 C38 177.1(5) . . . . ?
C34 O12 C38 C18 -177.4(5) . . . . ?
N3 C18 C38 O12 -176.2(5) . . . . ?
N7 C41 C40 N8 1.6(9) . . . . ?
C39 N8 C40 C41 -1.5(8) . . . . ?
Zn2 N8 C40 C41 177.4(5) 1_345 . . . ?
O4 C43 C44 C49 176.3(5) . . . . ?
O3 C43 C44 C49 -3.0(7) . . . . ?
O4 C43 C44 C45 -0.8(7) . . . . ?
O3 C43 C44 C45 179.8(5) . . . . ?
C49 C44 C45 C46 -0.8(7) . . . . ?
C43 C44 C45 C46 176.3(4) . . . . ?
C44 C45 C46 C47 -0.9(8) . . . . ?
C45 C46 C47 C48 2.3(7) . . . . ?
C45 C46 C47 C58 -175.7(5) . . . . ?
O10 C58 C47 C48 -174.8(5) . . . . ?
O9 C58 C47 C48 4.2(7) . . . . ?
O10 C58 C47 C46 3.1(8) . . . . ?
O9 C58 C47 C46 -177.9(5) . . . . ?
C46 C47 C48 C49 -2.0(7) . . . . ?
C58 C47 C48 C49 176.1(5) . . . . ?
C45 C44 C49 C48 1.1(7) . . . . ?
C43 C44 C49 C48 -176.1(4) . . . . ?
C47 C48 C49 C44 0.3(8) . . . . ?
O6 C50 C51 C52 -168.3(5) . . . . ?
O5 C50 C51 C52 12.8(7) . . . . ?
O6 C50 C51 C56 10.8(7) . . . . ?
O5 C50 C51 C56 -168.0(4) . . . . ?
C56 C51 C52 C53 -1.6(7) . . . . ?
C50 C51 C52 C53 177.6(4) . . . . ?
C51 C52 C53 C54 0.9(7) . . . . ?
C52 C53 C54 C55 0.8(7) . . . . ?
C52 C53 C54 C57 -178.4(4) . . . . ?
C53 C54 C55 C56 -1.9(7) . . . . ?
C57 C54 C55 C56 177.3(4) . . . . ?
C52 C51 C56 C55 0.5(7) . . . . ?
C50 C51 C56 C55 -178.6(5) . . . . ?
C54 C55 C56 C51 1.3(8) . . . . ?
C55 C54 C57 O7 10.4(7) . . . . ?
C53 C54 C57 O7 -170.4(5) . . . . ?
C55 C54 C57 O8 -171.2(5) . . . . ?
C53 C54 C57 O8 8.0(7) . . . . ?
N2 C1 N1 C2 1.3(6) . . . . ?
N2 C1 N1 Zn1 -172.2(3) . . . . ?
C3 C2 N1 C1 -1.2(6) . . . . ?
C3 C2 N1 Zn1 171.6(4) . . . . ?
O5 Zn1 N1 C1 -4.9(5) . . . . ?
N5 Zn1 N1 C1 -123.8(4) . . . . ?
O3 Zn1 N1 C1 102.2(4) . . . . ?
O5 Zn1 N1 C2 -176.6(4) . . . . ?
N5 Zn1 N1 C2 64.5(5) . . . . ?
O3 Zn1 N1 C2 -69.5(5) . . . . ?
N1 C1 N2 C3 -0.9(6) . . . . ?
N1 C1 N2 C4 179.1(5) . . . . ?
C2 C3 N2 C1 0.1(6) . . . . ?
C2 C3 N2 C4 -179.9(5) . . . . ?
C5 C4 N2 C1 94.6(7) . . . . ?
C5 C4 N2 C3 -85.4(7) . . . . ?
N6 C22 N5 C23 0.3(6) . . . . ?
N6 C22 N5 Zn1 177.5(3) . . . . ?
C24 C23 N5 C22 0.4(6) . . . . ?
C24 C23 N5 Zn1 -176.5(4) . . . . ?
O5 Zn1 N5 C22 23.5(4) . . . . ?
N1 Zn1 N5 C22 145.1(4) . . . . ?
O3 Zn1 N5 C22 -78.7(4) . . . . ?
O5 Zn1 N5 C23 -160.1(4) . . . . ?
N1 Zn1 N5 C23 -38.5(5) . . . . ?
O3 Zn1 N5 C23 97.6(4) . . . . ?
C23 C24 N6 C22 1.1(6) . . . . ?
C23 C24 N6 C25 172.9(5) . . . . ?
N5 C22 N6 C24 -0.9(6) . . . . ?
N5 C22 N6 C25 -172.7(5) . . . . ?
C26 C25 N6 C24 -86.2(7) . . . . ?
C26 C25 N6 C22 84.1(6) . . . . ?
C11 C6 O1 C5 14.2(8) . . . . ?
C7 C6 O1 C5 -166.9(5) . . . . ?
C4 C5 O1 C6 -169.1(5) . . . . ?
C32 C27 O2 C26 -3.3(8) . . . . ?
C28 C27 O2 C26 176.1(5) . . . . ?
C25 C26 O2 C27 179.8(5) . . . . ?
O4 C43 O3 Zn1 -6.6(6) . . . . ?
C44 C43 O3 Zn1 172.8(3) . . . . ?
O5 Zn1 O3 C43 178.5(3) . . . . ?
N5 Zn1 O3 C43 -74.7(3) . . . . ?
N1 Zn1 O3 C43 64.1(3) . . . . ?
O6 C50 O5 Zn1 8.7(7) . . . . ?
C51 C50 O5 Zn1 -172.5(3) . . . . ?
N5 Zn1 O5 C50 68.2(4) . . . . ?
N1 Zn1 O5 C50 -60.7(4) . . . . ?
O3 Zn1 O5 C50 -179.9(4) . . . . ?
O7 C57 O8 Zn2 8.1(7) . . . . ?
C54 C57 O8 Zn2 -170.2(3) . . . . ?
O9 Zn2 O8 C57 -177.5(4) 2_866 . . . ?
N4 Zn2 O8 C57 68.7(4) 2_866 . . . ?
N8 Zn2 O8 C57 -57.9(4) 1_765 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.284
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 919452'
