# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H16 N2 O6 Zn'
_chemical_formula_weight         421.70

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.0358(18)
_cell_length_b                   11.6305(9)
_cell_length_c                   14.5521(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.4920(10)
_cell_angle_gamma                90.00
_cell_volume                     3548.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_T_max  0.8708
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omga scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11781
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4036
_reflns_number_gt                3460
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0666P)^2^+5.7848P] where P=(Fo^2^+2Fc^2^)/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         4036
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1183
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.113676(13) 1.07517(2) 0.22613(2) 0.03184(12) Uani 1 1 d . . .
C1 C 0.60675(13) 0.6840(2) 0.7602(2) 0.0386(6) Uani 1 1 d . . .
H1 H 0.6441 0.6726 0.8180 0.046 Uiso 1 1 calc R . .
C2 C 0.58326(12) 0.7944(2) 0.7369(2) 0.0354(6) Uani 1 1 d . . .
H2 H 0.6050 0.8555 0.7781 0.042 Uiso 1 1 calc R . .
C3 C 0.52717(11) 0.81423(19) 0.65188(18) 0.0272(5) Uani 1 1 d . . .
C4 C 0.49779(12) 0.7183(2) 0.5939(2) 0.0360(6) Uani 1 1 d . . .
H4 H 0.4600 0.7266 0.5362 0.043 Uiso 1 1 calc R . .
C5 C 0.52472(13) 0.6110(2) 0.6219(2) 0.0374(6) Uani 1 1 d . . .
H5 H 0.5044 0.5484 0.5817 0.045 Uiso 1 1 calc R . .
C6 C 0.49909(11) 0.93032(18) 0.62350(19) 0.0266(5) Uani 1 1 d . . .
C7 C 0.53514(10) 1.0298(2) 0.66079(18) 0.0274(5) Uani 1 1 d . . .
H7 H 0.5778 1.0238 0.7057 0.033 Uiso 1 1 calc R . .
C8 C 0.50791(11) 1.13787(19) 0.63154(18) 0.0274(5) Uani 1 1 d . . .
C9 C 0.44463(11) 1.1483(2) 0.56419(19) 0.0294(5) Uani 1 1 d . . .
H9 H 0.4267 1.2210 0.5453 0.035 Uiso 1 1 calc R . .
C10 C 0.40749(11) 1.0507(2) 0.52441(19) 0.0291(5) Uani 1 1 d . . .
C11 C 0.43506(11) 0.9429(2) 0.55596(19) 0.0294(5) Uani 1 1 d . . .
H11 H 0.4102 0.8775 0.5314 0.035 Uiso 1 1 calc R . .
C12 C 0.54851(11) 1.2437(2) 0.6696(2) 0.0312(5) Uani 1 1 d . . .
C13 C 0.24881(12) 0.9834(2) 0.3114(2) 0.0391(6) Uani 1 1 d . . .
H13 H 0.2309 0.9257 0.2638 0.047 Uiso 1 1 calc R . .
C14 C 0.31250(12) 0.9743(2) 0.3772(2) 0.0378(6) Uani 1 1 d . . .
H14 H 0.3365 0.9117 0.3733 0.045 Uiso 1 1 calc R . .
C15 C 0.34030(11) 1.0595(2) 0.4490(2) 0.0312(5) Uani 1 1 d . . .
C16 C 0.30270(13) 1.1540(2) 0.4454(2) 0.0443(7) Uani 1 1 d . . .
H16 H 0.3201 1.2160 0.4884 0.053 Uiso 1 1 calc R . .
C17 C 0.23938(13) 1.1559(2) 0.3780(2) 0.0447(7) Uani 1 1 d . . .
H17 H 0.2148 1.2194 0.3779 0.054 Uiso 1 1 calc R . .
C18 C 0.16011(18) 1.0998(3) 0.0675(2) 0.0517(8) Uani 1 1 d . . .
H18 H 0.1859 1.1536 0.1137 0.062 Uiso 1 1 calc R . .
N1 N 0.57841(11) 0.59268(17) 0.70366(17) 0.0338(5) Uani 1 1 d . . .
N2 N 0.21180(10) 1.07109(18) 0.31308(18) 0.0356(5) Uani 1 1 d . . .
O1 O 0.52163(9) 1.34082(14) 0.65453(15) 0.0363(4) Uani 1 1 d . . .
O2 O 0.60758(8) 1.23377(17) 0.71271(16) 0.0447(5) Uani 1 1 d . . .
O4 O 0.12191(11) 1.0562(2) 0.08863(18) 0.0525(5) Uani 1 1 d . . .
O5 O 0.17157(16) 1.0849(3) -0.0088(2) 0.0815(10) Uani 1 1 d . . .
O1W O 0.10323(10) 1.09173(17) 0.36747(16) 0.0436(5) Uani 1 1 d . . .
H1WA H 0.0647 1.1045 0.3577 0.052 Uiso 1 1 d RD . .
H1WB H 0.1189 1.0381 0.4089 0.052 Uiso 1 1 d RD . .
O2W O 0.2884(4) 0.1942(9) 0.0406(7) 0.263(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02350(17) 0.01989(17) 0.0411(2) 0.00060(10) 0.00234(13) 0.00256(9)
C1 0.0356(13) 0.0251(12) 0.0394(14) -0.0005(10) -0.0001(11) 0.0026(10)
C2 0.0325(12) 0.0238(12) 0.0384(13) -0.0045(10) 0.0033(11) -0.0013(9)
C3 0.0267(11) 0.0201(10) 0.0323(12) 0.0014(9) 0.0098(9) -0.0002(8)
C4 0.0319(12) 0.0231(11) 0.0389(14) -0.0004(10) 0.0006(10) -0.0004(9)
C5 0.0355(13) 0.0213(11) 0.0415(14) -0.0025(10) 0.0021(11) -0.0016(10)
C6 0.0257(11) 0.0194(10) 0.0316(12) -0.0008(8) 0.0088(9) -0.0007(8)
C7 0.0218(10) 0.0222(11) 0.0335(12) -0.0019(9) 0.0068(9) -0.0010(8)
C8 0.0257(11) 0.0196(10) 0.0350(12) -0.0055(9) 0.0108(9) -0.0042(8)
C9 0.0269(11) 0.0187(10) 0.0375(13) -0.0026(9) 0.0083(10) 0.0003(8)
C10 0.0215(10) 0.0245(11) 0.0359(13) -0.0034(9) 0.0064(9) -0.0005(8)
C11 0.0243(11) 0.0211(10) 0.0366(13) -0.0032(9) 0.0064(10) -0.0044(8)
C12 0.0293(11) 0.0222(11) 0.0381(13) -0.0050(9) 0.0098(10) -0.0055(9)
C13 0.0304(12) 0.0310(13) 0.0448(15) -0.0101(11) 0.0044(11) -0.0002(10)
C14 0.0271(12) 0.0279(12) 0.0483(15) -0.0080(11) 0.0054(11) 0.0052(9)
C15 0.0226(11) 0.0269(11) 0.0370(13) -0.0036(10) 0.0054(10) 0.0005(9)
C16 0.0308(13) 0.0343(14) 0.0530(17) -0.0151(12) 0.0025(12) 0.0043(11)
C17 0.0308(13) 0.0364(14) 0.0525(17) -0.0118(12) 0.0028(12) 0.0097(11)
C18 0.062(2) 0.0525(18) 0.0345(15) 0.0006(13) 0.0143(15) 0.0027(16)
N1 0.0327(11) 0.0217(10) 0.0378(12) 0.0014(8) 0.0054(9) 0.0006(8)
N2 0.0234(10) 0.0313(11) 0.0410(12) -0.0041(9) 0.0025(9) 0.0037(8)
O1 0.0343(9) 0.0192(8) 0.0487(11) -0.0046(7) 0.0107(8) -0.0026(7)
O2 0.0266(9) 0.0280(10) 0.0662(14) -0.0070(9) 0.0060(9) -0.0066(7)
O4 0.0464(12) 0.0537(13) 0.0464(12) -0.0017(10) 0.0084(10) -0.0066(10)
O5 0.084(2) 0.108(3) 0.0571(17) -0.0172(15) 0.0334(16) -0.0369(17)
O1W 0.0381(10) 0.0420(11) 0.0459(11) 0.0033(9) 0.0127(9) 0.0091(8)
O2W 0.202(8) 0.322(13) 0.246(10) -0.042(8) 0.075(7) -0.047(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.083(2) . ?
Zn1 N1 2.087(2) 8_465 ?
Zn1 O4 2.098(2) . ?
Zn1 O1 2.1688(18) 8_475 ?
Zn1 O1W 2.176(2) . ?
Zn1 O2 2.230(2) 8_475 ?
Zn1 C12 2.519(2) 8_475 ?
C1 N1 1.336(3) . ?
C1 C2 1.380(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(3) . ?
C3 C6 1.480(3) . ?
C4 C5 1.377(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.331(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.397(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.390(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(3) . ?
C8 C12 1.506(3) . ?
C9 C10 1.395(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(3) . ?
C10 C15 1.484(3) . ?
C11 H11 0.9300 . ?
C12 O2 1.245(3) . ?
C12 O1 1.263(3) . ?
C12 Zn1 2.519(2) 8_576 ?
C13 N2 1.336(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 N2 1.331(3) . ?
C17 H17 0.9300 . ?
C18 O4 1.162(4) . ?
C18 O5 1.255(4) . ?
C18 H18 0.9300 . ?
N1 Zn1 2.088(2) 8_566 ?
O1 Zn1 2.1689(18) 8_576 ?
O2 Zn1 2.230(2) 8_576 ?
O1W H1WA 0.8521 . ?
O1W H1WB 0.8380 . ?

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
N2 Zn1 N1 109.12(8) . 8_465 ?
N2 Zn1 O4 94.16(9) . . ?
N1 Zn1 O4 86.31(9) 8_465 . ?
N2 Zn1 O1 154.21(7) . 8_475 ?
N1 Zn1 O1 96.12(8) 8_465 8_475 ?
O4 Zn1 O1 92.64(8) . 8_475 ?
N2 Zn1 O1W 86.86(9) . . ?
N1 Zn1 O1W 92.43(9) 8_465 . ?
O4 Zn1 O1W 178.59(8) . . ?
O1 Zn1 O1W 86.85(8) 8_475 . ?
N2 Zn1 O2 95.10(7) . 8_475 ?
N1 Zn1 O2 155.77(8) 8_465 8_475 ?
O4 Zn1 O2 92.77(9) . 8_475 ?
O1 Zn1 O2 59.70(6) 8_475 8_475 ?
O1W Zn1 O2 88.11(8) . 8_475 ?
N2 Zn1 C12 124.54(8) . 8_475 ?
N1 Zn1 C12 126.19(8) 8_465 8_475 ?
O4 Zn1 C12 93.08(9) . 8_475 ?
O1 Zn1 C12 30.09(7) 8_475 8_475 ?
O1W Zn1 C12 87.13(8) . 8_475 ?
O2 Zn1 C12 29.61(7) 8_475 8_475 ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.5(2) . . ?
C2 C3 C6 122.5(2) . . ?
C4 C3 C6 121.0(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C11 118.0(2) . . ?
C7 C6 C3 121.8(2) . . ?
C11 C6 C3 120.2(2) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 C12 120.0(2) . . ?
C7 C8 C12 119.6(2) . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 C15 119.9(2) . . ?
C9 C10 C15 121.5(2) . . ?
C10 C11 C6 121.9(2) . . ?
C10 C11 H11 119.0 . . ?
C6 C11 H11 119.0 . . ?
O2 C12 O1 121.7(2) . . ?
O2 C12 C8 119.5(2) . . ?
O1 C12 C8 118.8(2) . . ?
O2 C12 Zn1 62.25(13) . 8_576 ?
O1 C12 Zn1 59.45(12) . 8_576 ?
C8 C12 Zn1 177.53(19) . 8_576 ?
N2 C13 C14 123.2(2) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C10 121.8(2) . . ?
C14 C15 C10 121.4(2) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 C16 123.1(2) . . ?
N2 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
O4 C18 O5 129.3(4) . . ?
O4 C18 H18 115.3 . . ?
O5 C18 H18 115.3 . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Zn1 116.56(17) . 8_566 ?
C1 N1 Zn1 126.00(18) . 8_566 ?
C17 N2 C13 117.3(2) . . ?
C17 N2 Zn1 119.52(17) . . ?
C13 N2 Zn1 123.12(17) . . ?
C12 O1 Zn1 90.47(14) . 8_576 ?
C12 O2 Zn1 88.14(15) . 8_576 ?
C18 O4 Zn1 125.8(2) . . ?
Zn1 O1W H1WA 112.0 . . ?
Zn1 O1W H1WB 115.5 . . ?
H1WA O1W H1WB 110.9 . . ?

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
N1 C1 C2 C3 0.9(5) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C6 179.2(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C6 C3 C4 C5 -179.8(2) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C2 C3 C6 C7 19.4(4) . . . . ?
C4 C3 C6 C7 -161.0(2) . . . . ?
C2 C3 C6 C11 -161.9(3) . . . . ?
C4 C3 C6 C11 17.7(4) . . . . ?
C11 C6 C7 C8 0.1(4) . . . . ?
C3 C6 C7 C8 178.8(2) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C8 C12 -177.6(2) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C12 C8 C9 C10 176.7(2) . . . . ?
C8 C9 C10 C11 1.6(4) . . . . ?
C8 C9 C10 C15 -177.5(2) . . . . ?
C9 C10 C11 C6 -2.1(4) . . . . ?
C15 C10 C11 C6 177.1(2) . . . . ?
C7 C6 C11 C10 1.2(4) . . . . ?
C3 C6 C11 C10 -177.5(2) . . . . ?
C9 C8 C12 O2 -165.2(2) . . . . ?
C7 C8 C12 O2 11.9(4) . . . . ?
C9 C8 C12 O1 12.9(4) . . . . ?
C7 C8 C12 O1 -170.0(2) . . . . ?
C9 C8 C12 Zn1 -32(4) . . . 8_576 ?
C7 C8 C12 Zn1 145(4) . . . 8_576 ?
N2 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -4.4(4) . . . . ?
C13 C14 C15 C10 176.9(3) . . . . ?
C11 C10 C15 C16 152.7(3) . . . . ?
C9 C10 C15 C16 -28.2(4) . . . . ?
C11 C10 C15 C14 -28.8(4) . . . . ?
C9 C10 C15 C14 150.4(3) . . . . ?
C14 C15 C16 C17 5.1(5) . . . . ?
C10 C15 C16 C17 -176.3(3) . . . . ?
C15 C16 C17 N2 -1.4(5) . . . . ?
C4 C5 N1 C1 0.0(4) . . . . ?
C4 C5 N1 Zn1 -176.0(2) . . . 8_566 ?
C2 C1 N1 C5 -0.7(4) . . . . ?
C2 C1 N1 Zn1 175.0(2) . . . 8_566 ?
C16 C17 N2 C13 -3.1(5) . . . . ?
C16 C17 N2 Zn1 173.2(3) . . . . ?
C14 C13 N2 C17 3.8(4) . . . . ?
C14 C13 N2 Zn1 -172.4(2) . . . . ?
N1 Zn1 N2 C17 -146.2(2) 8_465 . . . ?
O4 Zn1 N2 C17 126.3(2) . . . . ?
O1 Zn1 N2 C17 21.4(4) 8_475 . . . ?
O1W Zn1 N2 C17 -54.7(2) . . . . ?
O2 Zn1 N2 C17 33.1(3) 8_475 . . . ?
C12 Zn1 N2 C17 29.6(3) 8_475 . . . ?
N1 Zn1 N2 C13 29.9(3) 8_465 . . . ?
O4 Zn1 N2 C13 -57.6(2) . . . . ?
O1 Zn1 N2 C13 -162.5(2) 8_475 . . . ?
O1W Zn1 N2 C13 121.4(2) . . . . ?
O2 Zn1 N2 C13 -150.8(2) 8_475 . . . ?
C12 Zn1 N2 C13 -154.2(2) 8_475 . . . ?
O2 C12 O1 Zn1 0.1(3) . . . 8_576 ?
C8 C12 O1 Zn1 -178.0(2) . . . 8_576 ?
O1 C12 O2 Zn1 -0.1(3) . . . 8_576 ?
C8 C12 O2 Zn1 178.0(2) . . . 8_576 ?
O5 C18 O4 Zn1 172.9(3) . . . . ?
N2 Zn1 O4 C18 -39.8(3) . . . . ?
N1 Zn1 O4 C18 -148.8(3) 8_465 . . . ?
O1 Zn1 O4 C18 115.3(3) 8_475 . . . ?
O1W Zn1 O4 C18 -176(37) . . . . ?
O2 Zn1 O4 C18 55.5(3) 8_475 . . . ?
C12 Zn1 O4 C18 85.1(3) 8_475 . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 969810'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Cd N4 O4'
_chemical_formula_weight         662.96

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   15.0968(14)
_cell_length_b                   23.363(2)
_cell_length_c                   16.7676(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5914.1(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8465
_exptl_absorpt_correction_T_max  0.8654
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omga scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48354
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6802
_reflns_number_gt                5195
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0798P)^2^+7.7524P] where P=(Fo^2^+2Fc^2^)/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         6802
_refine_ls_number_parameters     416
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1505
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.053
_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
Cd1 Cd 0.996433(14) 0.321489(10) 0.491174(15) 0.01348(11) Uani 1 1 d . . .
C1 C 0.9159(3) 0.39882(15) 0.3386(2) 0.0262(8) Uani 1 1 d . . .
H1A H 0.9237 0.3649 0.3104 0.031 Uiso 1 1 calc R . .
C2 C 0.8871(3) 0.44623(16) 0.2978(2) 0.0273(8) Uani 1 1 d . . .
H2B H 0.8763 0.4441 0.2433 0.033 Uiso 1 1 calc R . .
C3 C 0.8742(2) 0.49737(13) 0.3383(2) 0.0178(7) Uani 1 1 d . . .
C4 C 0.8929(3) 0.49805(14) 0.4195(2) 0.0234(8) Uani 1 1 d . . .
H4A H 0.8855 0.5314 0.4491 0.028 Uiso 1 1 calc R . .
C5 C 0.9225(3) 0.44869(15) 0.4556(2) 0.0249(8) Uani 1 1 d . . .
H5A H 0.9358 0.4499 0.5097 0.030 Uiso 1 1 calc R . .
C6 C 0.8419(2) 0.54952(14) 0.29815(19) 0.0180(7) Uani 1 1 d . . .
C7 C 0.8790(2) 0.56827(15) 0.2266(2) 0.0186(7) Uani 1 1 d . . .
H7A H 0.9242 0.5473 0.2030 0.022 Uiso 1 1 calc R . .
C8 C 0.8490(2) 0.61783(14) 0.19060(19) 0.0180(7) Uani 1 1 d . . .
C9 C 0.7802(2) 0.64895(14) 0.2246(2) 0.0192(7) Uani 1 1 d . . .
H9A H 0.7572 0.6805 0.1979 0.023 Uiso 1 1 calc R . .
C10 C 0.7453(2) 0.63303(14) 0.29854(19) 0.0181(7) Uani 1 1 d . . .
C11 C 0.7772(2) 0.58320(14) 0.3348(2) 0.0203(7) Uani 1 1 d . . .
H11A H 0.7548 0.5723 0.3841 0.024 Uiso 1 1 calc R . .
C12 C 0.8958(2) 0.64125(14) 0.1181(2) 0.0198(7) Uani 1 1 d . . .
C13 C 0.6419(3) 0.72003(16) 0.4610(2) 0.0263(8) Uani 1 1 d . . .
H13A H 0.6510 0.7265 0.5151 0.032 Uiso 1 1 calc R . .
C14 C 0.6949(3) 0.68044(15) 0.4227(2) 0.0250(8) Uani 1 1 d . . .
H14A H 0.7377 0.6601 0.4509 0.030 Uiso 1 1 calc R . .
C15 C 0.6835(2) 0.67134(14) 0.3412(2) 0.0180(7) Uani 1 1 d . . .
C16 C 0.6164(2) 0.70127(15) 0.3026(2) 0.0209(7) Uani 1 1 d . . .
H16A H 0.6062 0.6959 0.2484 0.025 Uiso 1 1 calc R . .
C17 C 0.5653(2) 0.73907(14) 0.3459(2) 0.0194(7) Uani 1 1 d . . .
H17A H 0.5197 0.7583 0.3198 0.023 Uiso 1 1 calc R . .
C18 C 1.0789(3) 0.27246(16) 0.6554(2) 0.0289(8) Uani 1 1 d . . .
H18A H 1.0720 0.3111 0.6669 0.035 Uiso 1 1 calc R . .
C19 C 1.1115(3) 0.23716(16) 0.7142(2) 0.0303(9) Uani 1 1 d . . .
H19A H 1.1250 0.2521 0.7642 0.036 Uiso 1 1 calc R . .
C20 C 1.1244(3) 0.17975(16) 0.6990(2) 0.0287(9) Uani 1 1 d . . .
C21 C 1.0997(4) 0.16018(18) 0.6241(3) 0.0568(16) Uani 1 1 d . . .
H21A H 1.1054 0.1216 0.6113 0.068 Uiso 1 1 calc R . .
C22 C 1.0669(4) 0.19831(18) 0.5687(3) 0.0486(14) Uani 1 1 d . . .
H22A H 1.0510 0.1842 0.5188 0.058 Uiso 1 1 calc R . .
C23 C 1.1630(3) 0.14280(17) 0.7623(2) 0.0307(9) Uani 1 1 d . . .
C24 C 1.2370(2) 0.16174(15) 0.8043(2) 0.0226(7) Uani 1 1 d . . .
H24A H 1.2634 0.1964 0.7907 0.027 Uiso 1 1 calc R . .
C25 C 1.2717(2) 0.12927(15) 0.8665(2) 0.0205(7) Uani 1 1 d . . .
C26 C 1.2330(3) 0.07754(16) 0.8866(2) 0.0281(8) Uani 1 1 d . . .
H26A H 1.2557 0.0565 0.9289 0.034 Uiso 1 1 calc R . .
C27 C 1.1610(3) 0.05672(19) 0.8445(3) 0.0458(13) Uani 1 1 d . A .
C28 C 1.1270(3) 0.0899(2) 0.7819(3) 0.0512(14) Uani 1 1 d . . .
H28A H 1.0792 0.0762 0.7528 0.061 Uiso 1 1 calc R . .
C29 C 1.3523(2) 0.14947(15) 0.9106(2) 0.0195(7) Uani 1 1 d . . .
C30 C 0.9768(15) -0.0445(10) 0.9268(15) 0.097(7) Uani 0.413(14) 1 d PU A 1
H30A H 0.9195 -0.0421 0.9467 0.117 Uiso 0.413(14) 1 calc PR A 1
C31 C 1.0190(12) 0.0040(9) 0.8916(13) 0.071(5) Uani 0.413(14) 1 d PU A 1
H31A H 0.9871 0.0375 0.8835 0.085 Uiso 0.413(14) 1 calc PR A 1
N4 N 1.0243(15) -0.0952(9) 0.9302(12) 0.084(5) Uani 0.413(14) 1 d PU A 1
C30' C 1.0127(7) -0.0715(5) 0.8644(10) 0.076(4) Uani 0.587(14) 1 d PU A 2
H30B H 0.9528 -0.0792 0.8569 0.092 Uiso 0.587(14) 1 calc PR A 2
C31' C 1.0449(9) -0.0183(5) 0.8401(10) 0.077(4) Uani 0.587(14) 1 d PU A 2
H31B H 1.0116 0.0039 0.8052 0.093 Uiso 0.587(14) 1 calc PR A 2
N4' N 1.0621(6) -0.1112(4) 0.8972(7) 0.054(3) Uani 0.587(14) 1 d PU A 2
C32 C 1.1215(5) 0.0007(2) 0.8659(4) 0.075(2) Uani 1 1 d . . .
C33 C 1.1743(4) -0.0441(2) 0.8941(3) 0.0551(14) Uani 1 1 d . A .
H33A H 1.2352 -0.0392 0.8992 0.066 Uiso 1 1 calc R . .
C34 C 1.1356(5) -0.0960(2) 0.9144(3) 0.0690(18) Uani 1 1 d . . .
H34A H 1.1687 -0.1294 0.9192 0.083 Uiso 1 1 calc R A 1
N1 N 0.93329(19) 0.39889(12) 0.41663(17) 0.0194(6) Uani 1 1 d . . .
N2 N 0.57799(19) 0.74946(12) 0.42390(17) 0.0186(6) Uani 1 1 d . . .
N3 N 1.0565(2) 0.25388(13) 0.58212(19) 0.0262(7) Uani 1 1 d . . .
O1 O 1.39860(18) 0.18817(12) 0.87985(17) 0.0302(6) Uani 1 1 d . . .
O2 O 1.37042(16) 0.12627(11) 0.97638(14) 0.0230(5) Uani 1 1 d . . .
O3 O 0.97042(17) 0.62059(10) 0.10160(14) 0.0196(5) Uani 1 1 d . . .
O4 O 0.85946(19) 0.68086(11) 0.07924(16) 0.0309(6) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01869(17) 0.01232(17) 0.00942(16) -0.00035(8) 0.00026(8) -0.00047(8)
C1 0.040(2) 0.0197(17) 0.0185(18) -0.0014(14) -0.0010(16) 0.0063(16)
C2 0.044(2) 0.0245(18) 0.0137(17) -0.0016(14) -0.0030(16) 0.0074(17)
C3 0.0230(18) 0.0161(16) 0.0144(16) 0.0035(12) 0.0004(13) 0.0019(13)
C4 0.036(2) 0.0192(17) 0.0155(17) -0.0005(13) -0.0013(15) 0.0034(14)
C5 0.039(2) 0.0223(17) 0.0136(17) 0.0007(14) -0.0049(15) 0.0026(15)
C6 0.0256(17) 0.0146(15) 0.0139(16) 0.0012(12) 0.0005(13) 0.0034(13)
C7 0.0225(17) 0.0192(17) 0.0143(15) -0.0004(13) 0.0023(14) 0.0019(14)
C8 0.0237(17) 0.0189(16) 0.0114(15) 0.0011(12) -0.0010(13) 0.0004(13)
C9 0.0293(18) 0.0147(16) 0.0135(15) 0.0019(13) -0.0002(14) 0.0025(14)
C10 0.0238(16) 0.0187(16) 0.0119(15) -0.0004(12) 0.0017(13) 0.0038(14)
C11 0.0275(17) 0.0214(17) 0.0120(16) 0.0045(13) 0.0048(14) 0.0029(14)
C12 0.0325(19) 0.0153(15) 0.0115(16) -0.0012(12) 0.0017(14) -0.0015(14)
C13 0.035(2) 0.0303(19) 0.0132(17) -0.0028(14) -0.0038(15) 0.0100(16)
C14 0.033(2) 0.0258(19) 0.0162(18) 0.0014(14) -0.0010(15) 0.0132(16)
C15 0.0234(17) 0.0171(15) 0.0135(16) 0.0021(12) 0.0038(13) 0.0025(13)
C16 0.0305(19) 0.0215(17) 0.0108(15) -0.0018(13) -0.0014(14) 0.0034(15)
C17 0.0234(17) 0.0202(16) 0.0146(16) -0.0007(13) -0.0034(13) 0.0037(14)
C18 0.039(2) 0.0209(18) 0.027(2) -0.0029(15) -0.0098(17) 0.0035(16)
C19 0.039(2) 0.029(2) 0.023(2) -0.0008(16) -0.0117(17) 0.0042(17)
C20 0.035(2) 0.0239(19) 0.027(2) 0.0045(15) -0.0164(17) -0.0065(16)
C21 0.105(4) 0.017(2) 0.048(3) -0.0053(19) -0.046(3) 0.007(2)
C22 0.085(4) 0.025(2) 0.036(3) -0.0074(19) -0.032(3) 0.011(2)
C23 0.041(2) 0.0188(18) 0.033(2) 0.0051(16) -0.0171(18) -0.0059(17)
C24 0.0295(19) 0.0178(16) 0.0205(18) 0.0034(14) -0.0031(15) -0.0033(15)
C25 0.0207(17) 0.0221(17) 0.0188(17) 0.0011(13) -0.0028(13) 0.0012(14)
C26 0.034(2) 0.0242(19) 0.026(2) 0.0090(15) -0.0086(16) -0.0045(16)
C27 0.057(3) 0.030(2) 0.050(3) 0.019(2) -0.030(2) -0.025(2)
C28 0.061(3) 0.037(3) 0.056(3) 0.017(2) -0.038(3) -0.025(2)
C29 0.0194(16) 0.0205(17) 0.0186(17) -0.0021(13) -0.0020(13) 0.0024(14)
C30 0.088(9) 0.105(10) 0.099(11) 0.036(8) -0.012(8) -0.023(8)
C31 0.055(7) 0.085(9) 0.073(9) 0.044(7) -0.022(7) -0.023(6)
N4 0.098(9) 0.076(8) 0.078(9) 0.024(7) -0.017(7) -0.037(7)
C30' 0.060(6) 0.048(5) 0.122(9) 0.041(5) -0.052(6) -0.036(4)
C31' 0.068(6) 0.054(6) 0.110(8) 0.035(6) -0.039(6) -0.027(5)
N4' 0.044(4) 0.038(4) 0.080(6) 0.025(4) -0.021(4) -0.011(4)
C32 0.093(5) 0.057(4) 0.077(4) 0.041(3) -0.060(4) -0.051(3)
C33 0.086(4) 0.032(3) 0.047(3) 0.007(2) 0.008(3) -0.014(3)
C34 0.124(6) 0.030(3) 0.053(3) 0.008(2) -0.002(4) -0.013(3)
N1 0.0277(15) 0.0160(14) 0.0146(14) 0.0021(11) -0.0006(12) 0.0019(12)
N2 0.0248(15) 0.0186(14) 0.0125(14) -0.0005(11) 0.0008(11) 0.0045(12)
N3 0.0356(18) 0.0193(15) 0.0239(16) -0.0011(13) -0.0095(13) -0.0012(13)
O1 0.0277(14) 0.0285(14) 0.0343(16) 0.0098(12) -0.0083(12) -0.0089(12)
O2 0.0232(12) 0.0288(14) 0.0170(12) 0.0018(10) -0.0021(10) -0.0006(11)
O3 0.0269(12) 0.0195(12) 0.0124(12) 0.0000(9) 0.0034(10) -0.0002(10)
O4 0.0404(16) 0.0309(15) 0.0213(14) 0.0125(11) 0.0071(12) 0.0086(12)

_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 N2 2.317(3) 8_755 ?
Cd1 O3 2.327(2) 7_566 ?
Cd1 O2 2.365(3) 2_754 ?
Cd1 N3 2.375(3) . ?
Cd1 N1 2.396(3) . ?
Cd1 O1 2.459(3) 2_754 ?
Cd1 O4 2.542(3) 7_566 ?
Cd1 C29 2.738(3) 2_754 ?
Cd1 C12 2.757(3) 7_566 ?
C1 N1 1.334(5) . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.392(5) . ?
C3 C6 1.474(4) . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9300 . ?
C5 N1 1.344(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(5) . ?
C6 C11 1.397(5) . ?
C7 C8 1.382(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.390(5) . ?
C8 C12 1.508(5) . ?
C9 C10 1.398(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.398(5) . ?
C10 C15 1.478(4) . ?
C11 H11A 0.9300 . ?
C12 O3 1.257(4) . ?
C12 O4 1.258(4) . ?
C12 Cd1 2.757(3) 7_565 ?
C13 N2 1.338(4) . ?
C13 C14 1.382(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.395(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(5) . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9300 . ?
C17 N2 1.344(4) . ?
C17 H17A 0.9300 . ?
C18 N3 1.346(5) . ?
C18 C19 1.377(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.389(6) . ?
C20 C23 1.487(5) . ?
C21 C22 1.379(6) . ?
C21 H21A 0.9300 . ?
C22 N3 1.327(5) . ?
C22 H22A 0.9300 . ?
C23 C28 1.388(6) . ?
C23 C24 1.392(5) . ?
C24 C25 1.393(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C29 1.500(5) . ?
C26 C27 1.384(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.402(6) . ?
C27 C32 1.482(6) . ?
C28 H28A 0.9300 . ?
C29 O1 1.253(4) . ?
C29 O2 1.259(4) . ?
C29 Cd1 2.738(3) 2_755 ?
C30 N4 1.39(3) . ?
C30 C31 1.43(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.61(2) . ?
C31 H31A 0.9300 . ?
N4 C34 1.70(2) . ?
C30' N4' 1.312(13) . ?
C30' C31' 1.394(13) . ?
C30' H30B 0.9300 . ?
C31' C32 1.313(12) . ?
C31' H31B 0.9300 . ?
N4' C34 1.201(10) . ?
C32 C33 1.398(8) . ?
C33 C34 1.388(7) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
N2 Cd1 2.317(3) 8_765 ?
O1 Cd1 2.459(3) 2_755 ?
O2 Cd1 2.365(2) 2_755 ?
O3 Cd1 2.327(2) 7_565 ?
O4 Cd1 2.542(3) 7_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
N2 Cd1 O3 136.73(9) 8_755 7_566 ?
N2 Cd1 O2 137.40(9) 8_755 2_754 ?
O3 Cd1 O2 85.80(9) 7_566 2_754 ?
N2 Cd1 N3 90.84(11) 8_755 . ?
O3 Cd1 N3 86.57(10) 7_566 . ?
O2 Cd1 N3 94.95(10) 2_754 . ?
N2 Cd1 N1 95.81(10) 8_755 . ?
O3 Cd1 N1 84.78(9) 7_566 . ?
O2 Cd1 N1 83.91(9) 2_754 . ?
N3 Cd1 N1 171.34(10) . . ?
N2 Cd1 O1 82.89(9) 8_755 2_754 ?
O3 Cd1 O1 140.02(9) 7_566 2_754 ?
O2 Cd1 O1 54.54(8) 2_754 2_754 ?
N3 Cd1 O1 100.40(11) . 2_754 ?
N1 Cd1 O1 85.97(10) . 2_754 ?
N2 Cd1 O4 82.68(9) 8_755 7_566 ?
O3 Cd1 O4 54.05(8) 7_566 7_566 ?
O2 Cd1 O4 139.79(8) 2_754 7_566 ?
N3 Cd1 O4 85.58(11) . 7_566 ?
N1 Cd1 O4 89.75(10) . 7_566 ?
O1 Cd1 O4 164.45(9) 2_754 7_566 ?
N2 Cd1 C29 110.12(10) 8_755 2_754 ?
O3 Cd1 C29 112.91(10) 7_566 2_754 ?
O2 Cd1 C29 27.33(9) 2_754 2_754 ?
N3 Cd1 C29 99.41(11) . 2_754 ?
N1 Cd1 C29 83.53(10) . 2_754 ?
O1 Cd1 C29 27.23(9) 2_754 2_754 ?
O4 Cd1 C29 166.02(9) 7_566 2_754 ?
N2 Cd1 C12 109.76(10) 8_755 7_566 ?
O3 Cd1 C12 26.97(10) 7_566 7_566 ?
O2 Cd1 C12 112.75(10) 2_754 7_566 ?
N3 Cd1 C12 85.67(11) . 7_566 ?
N1 Cd1 C12 86.86(10) . 7_566 ?
O1 Cd1 C12 166.05(9) 2_754 7_566 ?
O4 Cd1 C12 27.08(9) 7_566 7_566 ?
C29 Cd1 C12 139.68(11) 2_754 7_566 ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C6 122.3(3) . . ?
C4 C3 C6 120.3(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C11 118.8(3) . . ?
C7 C6 C3 121.3(3) . . ?
C11 C6 C3 119.7(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 C12 120.2(3) . . ?
C9 C8 C12 119.4(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 C15 120.4(3) . . ?
C11 C10 C15 120.7(3) . . ?
C6 C11 C10 121.2(3) . . ?
C6 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
O3 C12 O4 124.0(3) . . ?
O3 C12 C8 117.3(3) . . ?
O4 C12 C8 118.7(3) . . ?
O3 C12 Cd1 57.09(17) . 7_565 ?
O4 C12 Cd1 66.88(19) . 7_565 ?
C8 C12 Cd1 174.2(3) . 7_565 ?
N2 C13 C14 123.0(3) . . ?
N2 C13 H13A 118.5 . . ?
C14 C13 H13A 118.5 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C10 122.7(3) . . ?
C14 C15 C10 119.2(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
N2 C17 C16 123.2(3) . . ?
N2 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
N3 C18 C19 123.4(4) . . ?
N3 C18 H18A 118.3 . . ?
C19 C18 H18A 118.3 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 116.7(4) . . ?
C19 C20 C23 119.2(4) . . ?
C21 C20 C23 124.1(4) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
N3 C22 C21 124.1(4) . . ?
N3 C22 H22A 118.0 . . ?
C21 C22 H22A 118.0 . . ?
C28 C23 C24 118.5(4) . . ?
C28 C23 C20 122.2(4) . . ?
C24 C23 C20 119.4(3) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C29 119.9(3) . . ?
C24 C25 C29 120.2(3) . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26A 119.5 . . ?
C25 C26 H26A 119.5 . . ?
C26 C27 C28 118.3(4) . . ?
C26 C27 C32 120.2(4) . . ?
C28 C27 C32 121.5(4) . . ?
C23 C28 C27 121.8(4) . . ?
C23 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
O1 C29 O2 123.4(3) . . ?
O1 C29 C25 118.5(3) . . ?
O2 C29 C25 118.1(3) . . ?
O1 C29 Cd1 63.87(18) . 2_755 ?
O2 C29 Cd1 59.58(17) . 2_755 ?
C25 C29 Cd1 176.0(2) . 2_755 ?
N4 C30 C31 118(2) . . ?
N4 C30 H30A 121.1 . . ?
C31 C30 H30A 121.1 . . ?
C30 C31 C32 120.2(17) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C30 N4 C34 120.9(14) . . ?
N4' C30' C31' 123.7(9) . . ?
N4' C30' H30B 118.2 . . ?
C31' C30' H30B 118.2 . . ?
C32 C31' C30' 120.9(10) . . ?
C32 C31' H31B 119.6 . . ?
C30' C31' H31B 119.6 . . ?
C34 N4' C30' 114.6(8) . . ?
C31' C32 C33 111.1(7) . . ?
C31' C32 C27 125.0(6) . . ?
C33 C32 C27 121.0(5) . . ?
C31' C32 C31 41.9(9) . . ?
C33 C32 C31 119.6(7) . . ?
C27 C32 C31 114.2(9) . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
N4' C34 C33 126.1(7) . . ?
N4' C34 N4 29.3(8) . . ?
C33 C34 N4 116.4(8) . . ?
N4' C34 H34A 105.6 . . ?
C33 C34 H34A 121.8 . . ?
N4 C34 H34A 121.8 . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Cd1 126.1(2) . . ?
C5 N1 Cd1 116.6(2) . . ?
C13 N2 C17 117.6(3) . . ?
C13 N2 Cd1 119.7(2) . 8_765 ?
C17 N2 Cd1 122.4(2) . 8_765 ?
C22 N3 C18 116.1(3) . . ?
C22 N3 Cd1 125.9(3) . . ?
C18 N3 Cd1 117.9(2) . . ?
C29 O1 Cd1 88.9(2) . 2_755 ?
C29 O2 Cd1 93.1(2) . 2_755 ?
C12 O3 Cd1 95.9(2) . 7_565 ?
C12 O4 Cd1 86.0(2) . 7_565 ?

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
N1 C1 C2 C3 -0.5(6) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C6 -178.9(4) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C6 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C2 C3 C6 C7 -47.9(5) . . . . ?
C4 C3 C6 C7 132.2(4) . . . . ?
C2 C3 C6 C11 136.6(4) . . . . ?
C4 C3 C6 C11 -43.4(5) . . . . ?
C11 C6 C7 C8 -3.2(5) . . . . ?
C3 C6 C7 C8 -178.8(3) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C6 C7 C8 C12 173.4(3) . . . . ?
C7 C8 C9 C10 5.1(5) . . . . ?
C12 C8 C9 C10 -169.7(3) . . . . ?
C8 C9 C10 C11 -4.2(5) . . . . ?
C8 C9 C10 C15 169.4(3) . . . . ?
C7 C6 C11 C10 4.1(5) . . . . ?
C3 C6 C11 C10 179.7(3) . . . . ?
C9 C10 C11 C6 -0.4(5) . . . . ?
C15 C10 C11 C6 -173.9(3) . . . . ?
C7 C8 C12 O3 -12.8(5) . . . . ?
C9 C8 C12 O3 162.0(3) . . . . ?
C7 C8 C12 O4 169.0(3) . . . . ?
C9 C8 C12 O4 -16.3(5) . . . . ?
C7 C8 C12 Cd1 -26(3) . . . 7_565 ?
C9 C8 C12 Cd1 149(2) . . . 7_565 ?
N2 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C13 C14 C15 C10 174.4(3) . . . . ?
C9 C10 C15 C16 41.3(5) . . . . ?
C11 C10 C15 C16 -145.4(4) . . . . ?
C9 C10 C15 C14 -135.4(4) . . . . ?
C11 C10 C15 C14 38.0(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C10 C15 C16 C17 -175.7(3) . . . . ?
C15 C16 C17 N2 1.3(5) . . . . ?
N3 C18 C19 C20 1.3(7) . . . . ?
C18 C19 C20 C21 -2.4(7) . . . . ?
C18 C19 C20 C23 177.7(4) . . . . ?
C19 C20 C21 C22 1.9(8) . . . . ?
C23 C20 C21 C22 -178.1(5) . . . . ?
C20 C21 C22 N3 -0.2(10) . . . . ?
C19 C20 C23 C28 133.3(5) . . . . ?
C21 C20 C23 C28 -46.7(8) . . . . ?
C19 C20 C23 C24 -45.9(6) . . . . ?
C21 C20 C23 C24 134.1(5) . . . . ?
C28 C23 C24 C25 -2.5(7) . . . . ?
C20 C23 C24 C25 176.8(4) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C23 C24 C25 C29 179.0(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C29 C25 C26 C27 -177.1(4) . . . . ?
C25 C26 C27 C28 -1.2(8) . . . . ?
C25 C26 C27 C32 178.8(5) . . . . ?
C24 C23 C28 C27 2.7(8) . . . . ?
C20 C23 C28 C27 -176.6(5) . . . . ?
C26 C27 C28 C23 -0.8(9) . . . . ?
C32 C27 C28 C23 179.1(6) . . . . ?
C26 C25 C29 O1 162.7(4) . . . . ?
C24 C25 C29 O1 -15.8(5) . . . . ?
C26 C25 C29 O2 -16.7(5) . . . . ?
C24 C25 C29 O2 164.8(3) . . . . ?
C26 C25 C29 Cd1 38(4) . . . 2_755 ?
C24 C25 C29 Cd1 -140(3) . . . 2_755 ?
N4 C30 C31 C32 -6(3) . . . . ?
C31 C30 N4 C34 15(3) . . . . ?
N4' C30' C31' C32 -17(3) . . . . ?
C31' C30' N4' C34 9(2) . . . . ?
C30' C31' C32 C33 20(2) . . . . ?
C30' C31' C32 C27 -179.2(12) . . . . ?
C30' C31' C32 C31 -91(2) . . . . ?
C26 C27 C32 C31' 167.3(12) . . . . ?
C28 C27 C32 C31' -12.7(15) . . . . ?
C26 C27 C32 C33 -34.0(9) . . . . ?
C28 C27 C32 C33 146.1(6) . . . . ?
C26 C27 C32 C31 120.2(10) . . . . ?
C28 C27 C32 C31 -59.7(11) . . . . ?
C30 C31 C32 C31' 75(2) . . . . ?
C30 C31 C32 C33 -15(2) . . . . ?
C30 C31 C32 C27 -169.1(16) . . . . ?
C31' C32 C33 C34 -19.1(13) . . . . ?
C27 C32 C33 C34 179.4(6) . . . . ?
C31 C32 C33 C34 26.6(13) . . . . ?
C30' N4' C34 C33 -8.4(17) . . . . ?
C30' N4' C34 N4 71.5(17) . . . . ?
C32 C33 C34 N4' 14.6(13) . . . . ?
C32 C33 C34 N4 -18.0(11) . . . . ?
C30 N4 C34 N4' -121(3) . . . . ?
C30 N4 C34 C33 -3(2) . . . . ?
C2 C1 N1 C5 -0.9(6) . . . . ?
C2 C1 N1 Cd1 -173.9(3) . . . . ?
C4 C5 N1 C1 1.7(6) . . . . ?
C4 C5 N1 Cd1 175.4(3) . . . . ?
N2 Cd1 N1 C1 -38.1(3) 8_755 . . . ?
O3 Cd1 N1 C1 -174.6(3) 7_566 . . . ?
O2 Cd1 N1 C1 99.1(3) 2_754 . . . ?
N3 Cd1 N1 C1 -178.0(6) . . . . ?
O1 Cd1 N1 C1 44.4(3) 2_754 . . . ?
O4 Cd1 N1 C1 -120.7(3) 7_566 . . . ?
C29 Cd1 N1 C1 71.6(3) 2_754 . . . ?
C12 Cd1 N1 C1 -147.6(3) 7_566 . . . ?
N2 Cd1 N1 C5 148.9(3) 8_755 . . . ?
O3 Cd1 N1 C5 12.4(3) 7_566 . . . ?
O2 Cd1 N1 C5 -74.0(3) 2_754 . . . ?
N3 Cd1 N1 C5 8.9(8) . . . . ?
O1 Cd1 N1 C5 -128.7(3) 2_754 . . . ?
O4 Cd1 N1 C5 66.3(3) 7_566 . . . ?
C29 Cd1 N1 C5 -101.5(3) 2_754 . . . ?
C12 Cd1 N1 C5 39.3(3) 7_566 . . . ?
C14 C13 N2 C17 0.6(6) . . . . ?
C14 C13 N2 Cd1 -173.5(3) . . . 8_765 ?
C16 C17 N2 C13 -2.1(5) . . . . ?
C16 C17 N2 Cd1 171.8(3) . . . 8_765 ?
C21 C22 N3 C18 -1.0(8) . . . . ?
C21 C22 N3 Cd1 -178.1(5) . . . . ?
C19 C18 N3 C22 0.5(6) . . . . ?
C19 C18 N3 Cd1 177.8(3) . . . . ?
N2 Cd1 N3 C22 23.1(4) 8_755 . . . ?
O3 Cd1 N3 C22 159.9(4) 7_566 . . . ?
O2 Cd1 N3 C22 -114.6(4) 2_754 . . . ?
N1 Cd1 N3 C22 163.3(6) . . . . ?
O1 Cd1 N3 C22 -59.8(4) 2_754 . . . ?
O4 Cd1 N3 C22 105.7(4) 7_566 . . . ?
C29 Cd1 N3 C22 -87.4(4) 2_754 . . . ?
C12 Cd1 N3 C22 132.9(4) 7_566 . . . ?
N2 Cd1 N3 C18 -153.9(3) 8_755 . . . ?
O3 Cd1 N3 C18 -17.1(3) 7_566 . . . ?
O2 Cd1 N3 C18 68.4(3) 2_754 . . . ?
N1 Cd1 N3 C18 -13.7(9) . . . . ?
O1 Cd1 N3 C18 123.2(3) 2_754 . . . ?
O4 Cd1 N3 C18 -71.3(3) 7_566 . . . ?
C29 Cd1 N3 C18 95.5(3) 2_754 . . . ?
C12 Cd1 N3 C18 -44.1(3) 7_566 . . . ?
O2 C29 O1 Cd1 3.1(4) . . . 2_755 ?
C25 C29 O1 Cd1 -176.3(3) . . . 2_755 ?
O1 C29 O2 Cd1 -3.2(4) . . . 2_755 ?
C25 C29 O2 Cd1 176.2(3) . . . 2_755 ?
O4 C12 O3 Cd1 -0.3(4) . . . 7_565 ?
C8 C12 O3 Cd1 -178.5(3) . . . 7_565 ?
O3 C12 O4 Cd1 0.3(3) . . . 7_565 ?
C8 C12 O4 Cd1 178.4(3) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.657
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.149
_database_code_depnum_ccdc_archive 'CCDC 969811'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H15 Co N2 O5'
_chemical_formula_weight         434.28

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'
Co Co 0.3494 0.9721 '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   'C2/c   '

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

_cell_length_a                   18.601(3)
_cell_length_b                   13.5351(19)
_cell_length_c                   14.0326(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.773(2)
_cell_angle_gamma                90.00
_cell_volume                     3520.7(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_T_max  0.8546
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12278
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         28.25
_reflns_number_total             4346
_reflns_number_gt                2146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         4346
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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 0.32040(3) 0.12958(4) 0.64369(4) 0.02523(16) Uani 1 1 d . . .
C1 C 0.1840(2) 0.1307(3) 0.6245(3) 0.0284(9) Uani 1 1 d . . .
C2 C 0.1040(2) 0.1309(3) 0.6235(3) 0.0244(8) Uani 1 1 d . . .
C3 C 0.0671(2) 0.0423(3) 0.6251(3) 0.0267(9) Uani 1 1 d . . .
H3 H 0.0925 -0.0168 0.6245 0.032 Uiso 1 1 calc R . .
C4 C -0.0079(2) 0.0402(3) 0.6278(3) 0.0244(9) Uani 1 1 d . . .
C5 C -0.0447(2) 0.1301(3) 0.6287(3) 0.0280(9) Uani 1 1 d . . .
H5 H -0.0947 0.1298 0.6299 0.034 Uiso 1 1 calc R . .
C6 C -0.0085(2) 0.2205(3) 0.6277(3) 0.0269(10) Uani 1 1 d . . .
C7 C 0.0660(2) 0.2191(3) 0.6251(3) 0.0284(10) Uani 1 1 d . . .
H7 H 0.0910 0.2786 0.6243 0.034 Uiso 1 1 calc R . .
C8 C -0.0523(3) 0.4911(3) 0.6155(4) 0.0560(16) Uani 1 1 d . . .
H8 H -0.0305 0.5485 0.5955 0.067 Uiso 1 1 calc R . .
C9 C -0.0158(3) 0.4034(3) 0.6075(4) 0.0513(15) Uani 1 1 d . . .
H9 H 0.0298 0.4029 0.5849 0.062 Uiso 1 1 calc R . .
C10 C -0.0475(2) 0.3156(3) 0.6336(3) 0.0279(10) Uani 1 1 d . . .
C11 C -0.1140(2) 0.3245(3) 0.6691(3) 0.0352(11) Uani 1 1 d . . .
H11 H -0.1375 0.2682 0.6882 0.042 Uiso 1 1 calc R . .
C12 C -0.1462(3) 0.4156(3) 0.6769(3) 0.0366(11) Uani 1 1 d . . .
H12 H -0.1907 0.4187 0.7023 0.044 Uiso 1 1 calc R . .
C13 C -0.1496(3) -0.1545(3) 0.6560(3) 0.0410(12) Uani 1 1 d . . .
H13 H -0.1971 -0.1572 0.6719 0.049 Uiso 1 1 calc R . .
C14 C -0.1171(3) -0.0630(3) 0.6531(3) 0.0409(12) Uani 1 1 d . . .
H14 H -0.1429 -0.0064 0.6661 0.049 Uiso 1 1 calc R . .
C15 C -0.0464(2) -0.0554(3) 0.6309(3) 0.0257(9) Uani 1 1 d . . .
C16 C -0.0124(2) -0.1440(3) 0.6134(3) 0.0385(11) Uani 1 1 d . . .
H16 H 0.0356 -0.1442 0.5992 0.046 Uiso 1 1 calc R . .
C17 C -0.0493(3) -0.2313(3) 0.6171(3) 0.0415(12) Uani 1 1 d . . .
H17 H -0.0248 -0.2891 0.6043 0.050 Uiso 1 1 calc R . .
C18 C 0.2318(3) 0.1504(3) 1.0026(3) 0.0428(12) Uani 1 1 d . . .
H18 H 0.2197 0.0838 1.0043 0.051 Uiso 1 1 calc R . .
C19 C 0.2742(3) 0.1855(3) 0.9317(3) 0.0382(11) Uani 1 1 d . . .
C20 C 0.2919(3) 0.2856(3) 0.9300(3) 0.0389(12) Uani 1 1 d . . .
H20 H 0.3200 0.3095 0.8832 0.047 Uiso 1 1 calc R . .
C21 C 0.2982(3) 0.1162(3) 0.8558(3) 0.0402(11) Uani 1 1 d . . .
N1 N -0.1161(2) 0.4997(2) 0.6493(2) 0.0324(9) Uani 1 1 d . . .
N2 N -0.1170(2) -0.2397(2) 0.6374(2) 0.0289(8) Uani 1 1 d . . .
O1 O 0.21701(15) 0.21225(18) 0.6153(2) 0.0345(7) Uani 1 1 d . . .
O2 O 0.21827(16) 0.05152(19) 0.6370(2) 0.0370(8) Uani 1 1 d . . .
O3 O 0.32105(19) 0.1581(2) 0.7843(2) 0.0466(9) Uani 1 1 d . . .
O4 O 0.2927(2) 0.0256(2) 0.8663(2) 0.0650(12) Uani 1 1 d . . .
O1W O 0.32692(16) 0.12024(19) 0.49284(19) 0.0369(7) Uani 1 1 d . . .
H1WA H 0.2901 0.0898 0.4678 0.055 Uiso 1 1 d R . .
H1WB H 0.3280 0.1782 0.4697 0.055 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0247(3) 0.0160(3) 0.0361(3) 0.0003(3) 0.0093(2) 0.0001(3)
C1 0.029(2) 0.022(2) 0.036(2) -0.0016(19) 0.0071(18) 0.001(2)
C2 0.023(2) 0.0179(18) 0.033(2) 0.0019(17) 0.0043(17) -0.0013(18)
C3 0.027(3) 0.021(2) 0.033(2) 0.0002(17) 0.007(2) 0.0020(17)
C4 0.022(2) 0.018(2) 0.034(2) -0.0016(16) 0.0061(19) -0.0021(16)
C5 0.024(2) 0.022(2) 0.038(2) 0.0000(19) 0.0056(18) 0.0011(19)
C6 0.030(3) 0.020(2) 0.031(2) 0.0007(16) 0.004(2) 0.0033(17)
C7 0.030(3) 0.017(2) 0.039(3) 0.0018(17) 0.006(2) 0.0004(17)
C8 0.050(4) 0.019(2) 0.105(5) 0.009(3) 0.038(3) 0.004(2)
C9 0.040(3) 0.023(2) 0.097(4) 0.008(2) 0.039(3) 0.007(2)
C10 0.027(3) 0.020(2) 0.037(3) -0.0016(18) 0.004(2) -0.0001(17)
C11 0.029(3) 0.019(2) 0.058(3) 0.0051(19) 0.007(2) 0.0006(18)
C12 0.031(3) 0.025(2) 0.056(3) 0.002(2) 0.013(2) 0.0040(19)
C13 0.024(3) 0.031(3) 0.069(3) -0.002(2) 0.012(2) -0.0037(18)
C14 0.031(3) 0.023(2) 0.070(3) -0.004(2) 0.009(3) 0.0044(19)
C15 0.031(3) 0.016(2) 0.029(2) -0.0025(16) -0.0007(19) -0.0033(17)
C16 0.030(3) 0.025(3) 0.063(3) -0.004(2) 0.018(2) -0.0039(19)
C17 0.038(3) 0.018(2) 0.070(4) -0.004(2) 0.017(3) -0.0005(19)
C18 0.056(3) 0.036(3) 0.037(3) 0.005(2) 0.008(2) -0.004(2)
C19 0.046(3) 0.031(3) 0.038(3) 0.006(2) 0.008(2) 0.002(2)
C20 0.040(3) 0.040(3) 0.038(3) 0.003(2) 0.012(2) -0.004(2)
C21 0.046(3) 0.038(3) 0.037(3) -0.001(2) 0.004(2) -0.003(2)
N1 0.030(2) 0.0225(18) 0.047(2) 0.0042(16) 0.0124(18) 0.0051(15)
N2 0.029(2) 0.0235(18) 0.035(2) 0.0004(15) 0.0107(17) -0.0047(15)
O1 0.0225(18) 0.0231(16) 0.058(2) 0.0073(13) 0.0059(15) -0.0044(12)
O2 0.0273(19) 0.0182(15) 0.066(2) 0.0005(13) 0.0079(16) 0.0037(12)
O3 0.073(3) 0.0372(18) 0.0326(18) 0.0001(14) 0.0196(17) -0.0085(16)
O4 0.114(4) 0.032(2) 0.052(2) 0.0037(16) 0.025(2) 0.003(2)
O1W 0.050(2) 0.0240(16) 0.0369(17) 0.0021(13) 0.0061(14) -0.0055(14)

_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 2.009(3) . ?
Co1 N1 2.116(3) 3_545 ?
Co1 N2 2.124(3) 3 ?
Co1 O1W 2.134(3) . ?
Co1 O2 2.169(3) . ?
Co1 O1 2.232(3) . ?
C1 O2 1.253(4) . ?
C1 O1 1.274(4) . ?
C1 C2 1.487(5) . ?
C2 C3 1.383(5) . ?
C2 C7 1.389(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 C15 1.482(5) . ?
C5 C6 1.399(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(6) . ?
C6 C10 1.483(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.319(6) . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(6) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.340(5) . ?
C12 H12 0.9300 . ?
C13 N2 1.339(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(5) . ?
C16 C17 1.370(5) . ?
C16 H16 0.9300 . ?
C17 N2 1.318(5) . ?
C17 H17 0.9300 . ?
C18 C20 1.381(6) 7_557 ?
C18 C19 1.402(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(6) . ?
C19 C21 1.515(6) . ?
C20 C18 1.381(6) 7_557 ?
C20 H20 0.9300 . ?
C21 O4 1.240(5) . ?
C21 O3 1.257(5) . ?
N1 Co1 2.116(3) 3_455 ?
N2 Co1 2.124(3) 3_445 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?

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 99.52(13) . 3_545 ?
O3 Co1 N2 85.55(12) . 3 ?
N1 Co1 N2 112.77(13) 3_545 3 ?
O3 Co1 O1W 171.52(11) . . ?
N1 Co1 O1W 84.85(12) 3_545 . ?
N2 Co1 O1W 86.05(12) 3 . ?
O3 Co1 O2 94.01(12) . . ?
N1 Co1 O2 94.66(12) 3_545 . ?
N2 Co1 O2 152.29(12) 3 . ?
O1W Co1 O2 92.87(11) . . ?
O3 Co1 O1 90.76(13) . . ?
N1 Co1 O1 153.30(12) 3_545 . ?
N2 Co1 O1 92.43(12) 3 . ?
O1W Co1 O1 88.40(11) . . ?
O2 Co1 O1 59.86(9) . . ?
O2 C1 O1 120.7(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 119.2(3) . . ?
C3 C2 C7 119.4(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.8(3) . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 C15 121.4(4) . . ?
C3 C4 C15 120.3(3) . . ?
C4 C5 C6 121.6(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 C10 120.5(3) . . ?
C5 C6 C10 121.4(4) . . ?
C6 C7 C2 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 C9 124.7(4) . . ?
N1 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 115.7(4) . . ?
C11 C10 C6 123.7(4) . . ?
C9 C10 C6 120.5(4) . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N1 C12 C11 122.8(4) . . ?
N1 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N2 C13 C14 124.1(4) . . ?
N2 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 115.6(4) . . ?
C14 C15 C4 123.0(4) . . ?
C16 C15 C4 121.4(4) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N2 C17 C16 125.0(4) . . ?
N2 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
C20 C18 C19 120.2(4) 7_557 . ?
C20 C18 H18 119.9 7_557 . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C21 120.3(4) . . ?
C18 C19 C21 120.3(4) . . ?
C18 C20 C19 120.5(4) 7_557 . ?
C18 C20 H20 119.8 7_557 . ?
C19 C20 H20 119.8 . . ?
O4 C21 O3 125.3(4) . . ?
O4 C21 C19 119.7(4) . . ?
O3 C21 C19 114.9(4) . . ?
C8 N1 C12 116.1(4) . . ?
C8 N1 Co1 125.1(3) . 3_455 ?
C12 N1 Co1 118.1(3) . 3_455 ?
C17 N2 C13 115.1(4) . . ?
C17 N2 Co1 128.2(3) . 3_445 ?
C13 N2 Co1 116.8(3) . 3_445 ?
C1 O1 Co1 87.9(2) . . ?
C1 O2 Co1 91.3(2) . . ?
C21 O3 Co1 136.2(3) . . ?
Co1 O1W H1WA 109.2 . . ?
Co1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -7.6(6) . . . . ?
O1 C1 C2 C3 174.5(4) . . . . ?
O2 C1 C2 C7 169.6(4) . . . . ?
O1 C1 C2 C7 -8.3(6) . . . . ?
C7 C2 C3 C4 0.4(6) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 C15 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C15 C4 C5 C6 178.7(4) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C4 C5 C6 C10 -176.9(4) . . . . ?
C5 C6 C7 C2 0.0(6) . . . . ?
C10 C6 C7 C2 177.3(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
N1 C8 C9 C10 2.1(9) . . . . ?
C8 C9 C10 C11 -2.1(7) . . . . ?
C8 C9 C10 C6 -178.6(5) . . . . ?
C7 C6 C10 C11 -156.5(4) . . . . ?
C5 C6 C10 C11 20.8(6) . . . . ?
C7 C6 C10 C9 19.8(6) . . . . ?
C5 C6 C10 C9 -162.9(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
C6 C10 C11 C12 177.0(4) . . . . ?
C10 C11 C12 N1 1.1(7) . . . . ?
N2 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C13 C14 C15 C4 -179.2(4) . . . . ?
C5 C4 C15 C14 -12.8(6) . . . . ?
C3 C4 C15 C14 166.4(4) . . . . ?
C5 C4 C15 C16 168.7(4) . . . . ?
C3 C4 C15 C16 -12.2(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C4 C15 C16 C17 179.8(4) . . . . ?
C15 C16 C17 N2 -0.7(8) . . . . ?
C20 C18 C19 C20 0.0(8) 7_557 . . . ?
C20 C18 C19 C21 -178.0(4) 7_557 . . . ?
C18 C19 C20 C18 0.0(8) . . . 7_557 ?
C21 C19 C20 C18 178.0(4) . . . 7_557 ?
C20 C19 C21 O4 168.2(5) . . . . ?
C18 C19 C21 O4 -13.8(7) . . . . ?
C20 C19 C21 O3 -13.7(7) . . . . ?
C18 C19 C21 O3 164.3(4) . . . . ?
C9 C8 N1 C12 -0.4(8) . . . . ?
C9 C8 N1 Co1 -170.7(4) . . . 3_455 ?
C11 C12 N1 C8 -1.2(7) . . . . ?
C11 C12 N1 Co1 169.8(3) . . . 3_455 ?
C16 C17 N2 C13 -0.6(7) . . . . ?
C16 C17 N2 Co1 179.4(4) . . . 3_445 ?
C14 C13 N2 C17 1.2(7) . . . . ?
C14 C13 N2 Co1 -178.7(4) . . . 3_445 ?
O2 C1 O1 Co1 -4.1(4) . . . . ?
C2 C1 O1 Co1 173.8(3) . . . . ?
O3 Co1 O1 C1 -91.8(2) . . . . ?
N1 Co1 O1 C1 21.4(4) 3_545 . . . ?
N2 Co1 O1 C1 -177.4(2) 3 . . . ?
O1W Co1 O1 C1 96.6(2) . . . . ?
O2 Co1 O1 C1 2.4(2) . . . . ?
O1 C1 O2 Co1 4.3(4) . . . . ?
C2 C1 O2 Co1 -173.6(3) . . . . ?
O3 Co1 O2 C1 86.1(2) . . . . ?
N1 Co1 O2 C1 -173.9(2) 3_545 . . . ?
N2 Co1 O2 C1 -1.9(4) 3 . . . ?
O1W Co1 O2 C1 -88.9(2) . . . . ?
O1 Co1 O2 C1 -2.4(2) . . . . ?
O4 C21 O3 Co1 30.8(8) . . . . ?
C19 C21 O3 Co1 -147.2(4) . . . . ?
N1 Co1 O3 C21 -63.9(5) 3_545 . . . ?
N2 Co1 O3 C21 -176.3(5) 3 . . . ?
O1W Co1 O3 C21 175.6(7) . . . . ?
O2 Co1 O3 C21 31.5(5) . . . . ?
O1 Co1 O3 C21 91.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.091

_database_code_depnum_ccdc_archive 'CCDC 969812'