# Electronic Supplementary Material (ESI) for RSC Advances.
# 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.
# 
#  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_f:\shiyan\x-rayc~1\lqs1\01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 N2 O4 Zn'
_chemical_formula_weight         441.77

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   P21/n

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

_cell_length_a                   11.0364(11)
_cell_length_b                   11.3292(8)
_cell_length_c                   15.9216(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.696(9)
_cell_angle_gamma                90.00
_cell_volume                     1934.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_T_max  0.7808
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10107
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3940
_reflns_number_gt                3066
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1110P)²+0.0878P] 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         3940
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1987
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.85691(4) 0.06426(4) 0.63983(3) 0.0259(2) Uani 1 1 d . . .
O1 O 0.9942(3) 0.0861(3) 0.74227(19) 0.0329(8) Uani 1 1 d . . .
O4 O 1.3229(3) 0.2742(3) 1.09694(19) 0.0352(8) Uani 1 1 d . . .
O2 O 0.9602(3) -0.1002(3) 0.7721(2) 0.0413(9) Uani 1 1 d . . .
C4 C 1.2000(4) 0.1418(4) 0.9953(3) 0.0271(9) Uani 1 1 d . . .
N1 N 0.6981(3) 0.0326(3) 0.6819(2) 0.0277(8) Uani 1 1 d . . .
N2 N 0.3868(4) -0.4311(3) 1.0603(2) 0.0302(9) Uani 1 1 d . . .
C9 C 1.1050(4) -0.0772(4) 0.9420(3) 0.0252(9) Uani 1 1 d . . .
C17 C 0.4151(5) -0.1308(4) 0.8988(3) 0.0342(11) Uani 1 1 d . . .
C2 C 1.0863(4) 0.0153(4) 0.8826(3) 0.0241(9) Uani 1 1 d . . .
C8 C 1.1877(6) -0.1651(5) 1.0895(3) 0.0394(12) Uani 1 1 d . . .
C3 C 1.1350(4) 0.1251(4) 0.9111(3) 0.0266(9) Uani 1 1 d . . .
C16 C 0.3380(5) -0.1401(5) 0.8057(3) 0.0358(11) Uani 1 1 d . . .
C7 C 1.1709(4) -0.0631(4) 1.0261(3) 0.0267(10) Uani 1 1 d . . .
C13 C 0.5113(5) 0.1025(5) 0.7157(3) 0.0341(11) Uani 1 1 d . . .
O3 O 1.1962(5) 0.3482(3) 0.9815(3) 0.0755(16) Uani 1 1 d . . .
C14 C 0.4732(4) -0.0108(4) 0.7314(3) 0.0307(10) Uani 1 1 d . . .
C11 C 0.5552(5) -0.1011(4) 0.7242(3) 0.0319(10) Uani 1 1 d . . .
C6 C 1.2191(4) 0.0477(4) 1.0521(3) 0.0274(10) Uani 1 1 d . . .
C1 C 1.0083(4) -0.0029(4) 0.7930(3) 0.0279(10) Uani 1 1 d . . .
C10 C 0.6640(5) -0.0759(4) 0.6999(3) 0.0305(10) Uani 1 1 d . . .
C18 C 0.4062(4) -0.2377(4) 0.9540(3) 0.0293(10) Uani 1 1 d . . .
C5 C 1.2419(4) 0.2641(4) 1.0250(3) 0.0342(11) Uani 1 1 d . . .
C12 C 0.6192(5) 0.1211(4) 0.6904(3) 0.0328(10) Uani 1 1 d . . .
C21 C 0.4850(5) -0.2522(5) 1.0340(3) 0.0418(13) Uani 1 1 d . . .
C15 C 0.3488(5) -0.0313(6) 0.7515(4) 0.0428(13) Uani 1 1 d . . .
C22 C 0.4743(5) -0.3475(5) 1.0848(3) 0.0390(12) Uani 1 1 d . . .
C19 C 0.3201(6) -0.3245(5) 0.9285(3) 0.0494(15) Uani 1 1 d . . .
C20 C 0.3124(6) -0.4189(5) 0.9831(3) 0.0488(15) Uani 1 1 d . . .
H5 H 1.063(4) -0.151(5) 0.922(3) 0.030(12) Uiso 1 1 d . . .
H6 H 0.259(5) -0.147(5) 0.812(3) 0.033(13) Uiso 1 1 d . . .
H7 H 0.726(4) -0.135(4) 0.703(3) 0.021(11) Uiso 1 1 d . . .
H9 H 1.122(5) 0.179(6) 0.869(3) 0.046(15) Uiso 1 1 d . . .
H10 H 0.533(4) -0.370(4) 1.143(3) 0.030(12) Uiso 1 1 d . . .
H11 H 0.651(4) 0.197(5) 0.679(3) 0.023(11) Uiso 1 1 d . . .
H13 H 0.360(4) -0.207(4) 0.781(3) 0.020(11) Uiso 1 1 d . . .
H15 H 0.468(4) 0.162(5) 0.720(3) 0.026(12) Uiso 1 1 d . . .
H16 H 0.540(4) -0.177(5) 0.738(3) 0.037(14) Uiso 1 1 d . . .
H17 H 0.512(5) -0.114(6) 0.907(4) 0.055(16) Uiso 1 1 d . . .
H18 H 0.264(4) -0.323(4) 0.877(3) 0.029(12) Uiso 1 1 d . . .
H19 H 0.537(6) -0.202(6) 1.047(4) 0.06(2) Uiso 1 1 d . . .
H22 H 0.381(8) -0.046(8) 0.932(5) 0.11(3) Uiso 1 1 d . . .
H24 H 0.258(5) -0.475(7) 0.962(4) 0.06(2) Uiso 1 1 d . . .
H1 H 0.292(5) -0.039(5) 0.708(3) 0.026(13) Uiso 1 1 d . . .
H2 H 0.334(5) 0.032(6) 0.778(3) 0.036(15) Uiso 1 1 d . . .
H3 H 1.255(5) 0.062(5) 1.109(4) 0.044(16) Uiso 1 1 d . . .
H4 H 1.160(6) -0.156(7) 1.140(4) 0.08(2) Uiso 1 1 d . . .
H8 H 1.281(5) -0.199(4) 1.113(3) 0.031(12) Uiso 1 1 d . . .
H23 H 1.160(7) -0.229(7) 1.075(4) 0.07(2) 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
Zn1 O4 1.959(3) 4_565 ?
Zn1 O1 1.961(3) . ?
Zn1 N2 2.046(4) 4_655 ?
Zn1 N1 2.051(4) . ?
O1 C1 1.277(5) . ?
O4 C5 1.280(5) . ?
O4 Zn1 1.959(3) 4_666 ?
O2 C1 1.236(6) . ?
C4 C3 1.376(6) . ?
C4 C6 1.382(6) . ?
C4 C5 1.501(6) . ?
N1 C10 1.337(6) . ?
N1 C12 1.355(6) . ?
N2 C20 1.314(7) . ?
N2 C22 1.343(7) . ?
N2 Zn1 2.046(4) 4_556 ?
C9 C7 1.374(6) . ?
C9 C2 1.394(6) . ?
C17 C18 1.513(6) . ?
C17 C16 1.527(7) . ?
C2 C3 1.388(6) . ?
C2 C1 1.496(6) . ?
C8 C7 1.516(6) . ?
C16 C15 1.526(7) . ?
C7 C6 1.388(6) . ?
C13 C12 1.361(7) . ?
C13 C14 1.392(7) . ?
O3 C5 1.216(6) . ?
C14 C11 1.389(7) . ?
C14 C15 1.500(7) . ?
C11 C10 1.376(7) . ?
C18 C19 1.361(7) . ?
C18 C21 1.372(7) . ?
C21 C22 1.370(7) . ?
C19 C20 1.394(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 102.63(13) 4_565 . ?
O4 Zn1 N2 121.28(14) 4_565 4_655 ?
O1 Zn1 N2 113.68(15) . 4_655 ?
O4 Zn1 N1 99.75(15) 4_565 . ?
O1 Zn1 N1 107.56(14) . . ?
N2 Zn1 N1 110.40(15) 4_655 . ?
C1 O1 Zn1 112.4(3) . . ?
C5 O4 Zn1 115.5(3) . 4_666 ?
C3 C4 C6 119.7(4) . . ?
C3 C4 C5 119.0(4) . . ?
C6 C4 C5 121.2(4) . . ?
C10 N1 C12 116.0(4) . . ?
C10 N1 Zn1 122.5(3) . . ?
C12 N1 Zn1 121.5(3) . . ?
C20 N2 C22 116.4(4) . . ?
C20 N2 Zn1 120.0(3) . 4_556 ?
C22 N2 Zn1 123.4(3) . 4_556 ?
C7 C9 C2 122.2(4) . . ?
C18 C17 C16 114.3(4) . . ?
C3 C2 C9 118.0(4) . . ?
C3 C2 C1 121.7(4) . . ?
C9 C2 C1 120.2(4) . . ?
C4 C3 C2 120.9(4) . . ?
C15 C16 C17 113.2(5) . . ?
C9 C7 C6 118.2(4) . . ?
C9 C7 C8 120.9(4) . . ?
C6 C7 C8 120.9(4) . . ?
C12 C13 C14 121.2(5) . . ?
C11 C14 C13 115.8(5) . . ?
C11 C14 C15 123.4(5) . . ?
C13 C14 C15 120.8(5) . . ?
C10 C11 C14 119.9(5) . . ?
C4 C6 C7 121.0(4) . . ?
O2 C1 O1 123.6(4) . . ?
O2 C1 C2 119.5(4) . . ?
O1 C1 C2 116.8(4) . . ?
N1 C10 C11 124.1(5) . . ?
C19 C18 C21 115.8(4) . . ?
C19 C18 C17 122.8(4) . . ?
C21 C18 C17 121.4(4) . . ?
O3 C5 O4 123.2(4) . . ?
O3 C5 C4 119.2(4) . . ?
O4 C5 C4 117.5(4) . . ?
N1 C12 C13 122.9(5) . . ?
C22 C21 C18 121.2(5) . . ?
C14 C15 C16 116.4(5) . . ?
N2 C22 C21 122.7(4) . . ?
C18 C19 C20 120.7(5) . . ?
N2 C20 C19 123.2(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.779
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.166
_database_code_depnum_ccdc_archive 'CCDC 980158'
#######################################################################
#
#                 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_f:\shiyan\x-rayc~1\lqs2\01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 Co N2 O4'
_chemical_formula_weight         435.33

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                   8.9484(6)
_cell_length_b                   10.1378(6)
_cell_length_c                   11.8315(6)
_cell_angle_alpha                68.413(5)
_cell_angle_beta                 84.359(5)
_cell_angle_gamma                78.184(5)
_cell_volume                     976.58(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7719
_exptl_absorpt_correction_T_max  0.8044
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10135
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3996
_reflns_number_gt                3407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0421P)²+0.6467P] 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         3996
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.64479(4) 0.15416(3) 0.44408(3) 0.02360(12) Uani 1 1 d . . .
O1 O 0.8392(2) 0.27094(18) 0.38170(18) 0.0344(4) Uani 1 1 d . . .
O2 O 0.6305(2) 0.35925(19) 0.46001(18) 0.0366(5) Uani 1 1 d . . .
O4 O 0.7494(2) 0.97901(18) 0.40329(16) 0.0321(4) Uani 1 1 d . . .
O3 O 0.5770(2) 0.84473(19) 0.49724(18) 0.0374(5) Uani 1 1 d . . .
N2 N 0.4395(3) -0.2462(2) 0.7399(2) 0.0325(5) Uani 1 1 d . . .
C2 C 0.8236(3) 0.5039(2) 0.3938(2) 0.0205(5) Uani 1 1 d . . .
N1 N 0.7229(2) 0.0454(2) 0.62738(19) 0.0294(5) Uani 1 1 d . . .
C7 C 1.0262(3) 0.6433(3) 0.3187(2) 0.0248(5) Uani 1 1 d . . .
C1 C 0.7614(3) 0.3698(2) 0.4131(2) 0.0228(5) Uani 1 1 d . . .
C9 C 0.9678(3) 0.5181(3) 0.3413(2) 0.0234(5) Uani 1 1 d . . .
C4 C 0.7915(3) 0.7410(2) 0.40486(19) 0.0196(5) Uani 1 1 d . . .
C3 C 0.7349(3) 0.6153(2) 0.4259(2) 0.0201(5) Uani 1 1 d . . .
C6 C 0.9359(3) 0.7535(2) 0.3513(2) 0.0235(5) Uani 1 1 d . . .
C5 C 0.6980(3) 0.8633(2) 0.4375(2) 0.0207(5) Uani 1 1 d . . .
C10 C 0.8511(3) -0.0541(3) 0.6566(3) 0.0351(6) Uani 1 1 d . . .
C8 C 1.1820(3) 0.6598(3) 0.2616(3) 0.0410(7) Uani 1 1 d . . .
H01A H 1.1853 0.7604 0.2205 0.061 Uiso 1 1 calc R . .
H01B H 1.2031 0.6113 0.2042 0.061 Uiso 1 1 calc R . .
H01C H 1.2572 0.6183 0.3236 0.061 Uiso 1 1 calc R . .
C12 C 0.6374(3) 0.0690(3) 0.7199(2) 0.0343(6) Uani 1 1 d . . .
C13 C 0.6745(4) -0.0055(3) 0.8405(3) 0.0394(7) Uani 1 1 d . . .
C11 C 0.8949(3) -0.1316(3) 0.7745(3) 0.0421(7) Uani 1 1 d . . .
C20 C 0.3650(4) -0.2118(3) 0.8322(3) 0.0412(7) Uani 1 1 d . . .
C14 C 0.8054(3) -0.1106(3) 0.8704(3) 0.0396(7) Uani 1 1 d . . .
C19 C 0.4278(4) -0.2530(4) 0.9447(3) 0.0486(8) Uani 1 1 d . . .
C15 C 0.8480(4) -0.1965(4) 1.0015(3) 0.0568(9) Uani 1 1 d . . .
H15A H 0.8995 -0.1395 1.0298 0.068 Uiso 1 1 calc R . .
H15B H 0.9207 -0.2827 1.0038 0.068 Uiso 1 1 calc R . .
C17 C 0.6533(5) -0.3681(4) 1.0834(3) 0.0648(11) Uani 1 1 d . . .
H17A H 0.7367 -0.4489 1.0926 0.078 Uiso 1 1 calc R . .
H17B H 0.5814 -0.3979 1.1508 0.078 Uiso 1 1 calc R . .
C21 C 0.6468(4) -0.3737(3) 0.8734(3) 0.0498(8) Uani 1 1 d . . .
C18 C 0.5745(4) -0.3332(3) 0.9662(3) 0.0462(8) Uani 1 1 d . . .
C22 C 0.5779(4) -0.3285(3) 0.7627(3) 0.0437(7) Uani 1 1 d . . .
C16 C 0.7162(5) -0.2420(4) 1.0906(3) 0.0662(11) Uani 1 1 d . . .
H16A H 0.6336 -0.1595 1.0761 0.079 Uiso 1 1 calc R . .
H16B H 0.7505 -0.2681 1.1726 0.079 Uiso 1 1 calc R . .
H2 H 0.975(3) 0.842(3) 0.336(2) 0.022(6) Uiso 1 1 d . . .
H3 H 0.647(3) 0.607(3) 0.457(2) 0.016(6) Uiso 1 1 d . . .
H4 H 0.913(3) -0.072(3) 0.590(2) 0.029(7) Uiso 1 1 d . . .
H5 H 0.541(3) 0.141(3) 0.698(3) 0.040(8) Uiso 1 1 d . . .
H6 H 1.022(3) 0.445(3) 0.323(2) 0.027(7) Uiso 1 1 d . . .
H7 H 0.270(4) -0.154(3) 0.813(3) 0.038(8) Uiso 1 1 d . . .
H8 H 0.626(4) -0.354(3) 0.703(3) 0.044(9) Uiso 1 1 d . . .
H9 H 0.983(3) -0.197(3) 0.787(3) 0.037(8) Uiso 1 1 d . . .
H10 H 0.604(4) 0.015(4) 0.903(3) 0.054(9) Uiso 1 1 d . . .
H11 H 0.737(4) -0.426(4) 0.879(3) 0.063(11) Uiso 1 1 d . . .
H12 H 0.369(4) -0.223(4) 1.003(3) 0.073(12) 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 O4 2.0306(16) 1_545 ?
Co1 O3 2.0365(18) 2_666 ?
Co1 O2 2.1329(17) . ?
Co1 N1 2.152(2) . ?
Co1 N2 2.172(2) 2_656 ?
Co1 O1 2.2186(18) . ?
Co1 C1 2.505(2) . ?
O1 C1 1.251(3) . ?
O2 C1 1.254(3) . ?
O4 C5 1.259(3) . ?
O4 Co1 2.0306(16) 1_565 ?
O3 C5 1.241(3) . ?
O3 Co1 2.0365(18) 2_666 ?
N2 C22 1.335(4) . ?
N2 C20 1.342(4) . ?
N2 Co1 2.172(2) 2_656 ?
C2 C9 1.387(3) . ?
C2 C3 1.393(3) . ?
C2 C1 1.505(3) . ?
N1 C12 1.340(3) . ?
N1 C10 1.342(3) . ?
C7 C6 1.392(3) . ?
C7 C9 1.396(3) . ?
C7 C8 1.502(4) . ?
C4 C6 1.390(3) . ?
C4 C3 1.396(3) . ?
C4 C5 1.501(3) . ?
C10 C11 1.375(4) . ?
C12 C13 1.384(4) . ?
C13 C14 1.388(4) . ?
C11 C14 1.380(4) . ?
C20 C19 1.379(4) . ?
C14 C15 1.515(4) . ?
C19 C18 1.388(5) . ?
C15 C16 1.529(5) . ?
C17 C18 1.508(4) . ?
C17 C16 1.531(5) . ?
C21 C18 1.370(5) . ?
C21 C22 1.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O3 115.60(7) 1_545 2_666 ?
O4 Co1 O2 155.03(7) 1_545 . ?
O3 Co1 O2 89.35(7) 2_666 . ?
O4 Co1 N1 89.40(8) 1_545 . ?
O3 Co1 N1 91.22(8) 2_666 . ?
O2 Co1 N1 90.98(8) . . ?
O4 Co1 N2 86.97(8) 1_545 2_656 ?
O3 Co1 N2 87.18(8) 2_666 2_656 ?
O2 Co1 N2 93.80(8) . 2_656 ?
N1 Co1 N2 174.94(8) . 2_656 ?
O4 Co1 O1 95.11(7) 1_545 . ?
O3 Co1 O1 148.87(7) 2_666 . ?
O2 Co1 O1 59.96(6) . . ?
N1 Co1 O1 94.19(8) . . ?
N2 Co1 O1 89.65(8) 2_656 . ?
O4 Co1 C1 125.05(7) 1_545 . ?
O3 Co1 C1 119.19(7) 2_666 . ?
O2 Co1 C1 30.02(7) . . ?
N1 Co1 C1 93.27(8) . . ?
N2 Co1 C1 91.70(8) 2_656 . ?
O1 Co1 C1 29.94(7) . . ?
C1 O1 Co1 87.79(14) . . ?
C1 O2 Co1 91.63(13) . . ?
C5 O4 Co1 123.21(15) . 1_565 ?
C5 O3 Co1 166.05(18) . 2_666 ?
C22 N2 C20 116.7(3) . . ?
C22 N2 Co1 120.24(19) . 2_656 ?
C20 N2 Co1 122.7(2) . 2_656 ?
C9 C2 C3 119.9(2) . . ?
C9 C2 C1 120.1(2) . . ?
C3 C2 C1 120.0(2) . . ?
C12 N1 C10 116.6(2) . . ?
C12 N1 Co1 120.00(18) . . ?
C10 N1 Co1 123.27(18) . . ?
C6 C7 C9 118.0(2) . . ?
C6 C7 C8 120.4(2) . . ?
C9 C7 C8 121.6(2) . . ?
O1 C1 O2 120.6(2) . . ?
O1 C1 C2 120.2(2) . . ?
O2 C1 C2 119.2(2) . . ?
O1 C1 Co1 62.27(12) . . ?
O2 C1 Co1 58.35(11) . . ?
C2 C1 Co1 177.14(17) . . ?
C2 C9 C7 121.2(2) . . ?
C6 C4 C3 119.4(2) . . ?
C6 C4 C5 119.7(2) . . ?
C3 C4 C5 121.0(2) . . ?
C2 C3 C4 119.8(2) . . ?
C4 C6 C7 121.7(2) . . ?
O3 C5 O4 124.1(2) . . ?
O3 C5 C4 118.8(2) . . ?
O4 C5 C4 117.1(2) . . ?
N1 C10 C11 123.3(3) . . ?
N1 C12 C13 123.1(3) . . ?
C12 C13 C14 120.1(3) . . ?
C10 C11 C14 120.5(3) . . ?
N2 C20 C19 122.9(3) . . ?
C11 C14 C13 116.4(3) . . ?
C11 C14 C15 122.0(3) . . ?
C13 C14 C15 121.6(3) . . ?
C20 C19 C18 120.1(3) . . ?
C14 C15 C16 116.1(3) . . ?
C18 C17 C16 113.7(3) . . ?
C18 C21 C22 120.5(3) . . ?
C21 C18 C19 116.6(3) . . ?
C21 C18 C17 121.6(3) . . ?
C19 C18 C17 121.8(3) . . ?
N2 C22 C21 123.1(3) . . ?
C15 C16 C17 115.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.065
_database_code_depnum_ccdc_archive 'CCDC 980159'
#######################################################################
#
#                 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_f:\shiyan\x-rayc~1\lt1\x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H34 N6 O12 Zn2'
_chemical_formula_weight         945.49

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                   9.5955(3)
_cell_length_b                   14.7243(14)
_cell_length_c                   14.8584(14)
_cell_angle_alpha                67.778(9)
_cell_angle_beta                 85.961(5)
_cell_angle_gamma                85.587(5)
_cell_volume                     1935.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_T_max  0.7788
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17261
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7657
_reflns_number_gt                6012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1652P)²+5.3065P] 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         7657
_refine_ls_number_parameters     559
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2519
_refine_ls_wR_factor_gt          0.2294
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27206(6) 0.84397(4) 0.59807(5) 0.0235(2) Uani 1 1 d . . .
Zn2 Zn 0.23999(6) 1.34360(4) 1.09611(5) 0.0238(2) Uani 1 1 d . . .
N1 N 0.2493(5) 0.8723(3) 0.4520(3) 0.0243(10) Uani 1 1 d . . .
N2 N 0.2119(5) 0.4786(3) 0.1078(4) 0.0265(10) Uani 1 1 d . . .
N4 N 0.2657(5) 0.9802(3) 0.6075(3) 0.0252(10) Uani 1 1 d . . .
C21 C 1.0061(6) 0.7821(4) 0.6440(5) 0.0296(12) Uani 1 1 d . . .
O8 O 0.1283(4) 1.1690(3) 1.0987(4) 0.0414(11) Uani 1 1 d . . .
C14 C 0.5036(5) 0.7200(4) 0.6213(4) 0.0251(11) Uani 1 1 d . . .
O3 O 0.9704(5) 0.8672(3) 0.6301(5) 0.0605(16) Uani 1 1 d . . .
O2 O 0.4234(4) 0.6702(3) 0.6016(3) 0.0377(10) Uani 1 1 d . . .
C35 C 0.0325(6) 1.2197(4) 1.1189(4) 0.0274(12) Uani 1 1 d . . .
C24 C 0.2918(6) 1.4598(4) 0.8787(4) 0.0268(12) Uani 1 1 d . . .
H13 H 0.2738 1.5151 0.8945 0.032 Uiso 1 1 calc R . .
O10 O -0.6094(4) 1.2457(3) 1.1538(3) 0.0323(9) Uani 1 1 d . . .
O1 O 0.4702(4) 0.8042(3) 0.6277(3) 0.0317(9) Uani 1 1 d . . .
O7 O 0.0434(4) 1.3058(3) 1.1246(3) 0.0336(10) Uani 1 1 d U . .
C20 C 0.7572(5) 0.7441(4) 0.6421(4) 0.0226(11) Uani 1 1 d . . .
H4 H 0.7302 0.8044 0.6464 0.027 Uiso 1 1 calc R . .
N3 N 0.2901(5) 1.3711(3) 0.9503(3) 0.0241(10) Uani 1 1 d . . .
C39 C -0.4898(6) 1.2813(5) 1.1435(4) 0.0301(13) Uani 1 1 d . . .
C37 C -0.2305(6) 1.2430(4) 1.1413(4) 0.0253(11) Uani 1 1 d . . .
H7 H -0.2186 1.3039 1.1443 0.030 Uiso 1 1 calc R . .
C17 C 0.8365(6) 0.5658(4) 0.6300(5) 0.0314(13) Uani 1 1 d . . .
C38 C -0.3650(5) 1.2112(4) 1.1463(4) 0.0259(12) Uani 1 1 d . . .
C41 C -0.2655(6) 1.0625(4) 1.1376(5) 0.0292(12) Uani 1 1 d . . .
C32 C 0.3851(6) 1.0205(4) 0.6127(5) 0.0307(13) Uani 1 1 d . . .
H5 H 0.4697 0.9858 0.6107 0.037 Uiso 1 1 calc R . .
C3 C 0.2448(6) 0.7944(4) 0.4265(4) 0.0300(13) Uani 1 1 d . . .
H12 H 0.2457 0.7319 0.4751 0.036 Uiso 1 1 calc R . .
C42 C -0.1323(6) 1.0925(4) 1.1308(5) 0.0318(13) Uani 1 1 d . . .
H14 H -0.0556 1.0519 1.1256 0.038 Uiso 1 1 calc R . .
C40 C -0.3833(6) 1.1196(4) 1.1445(4) 0.0307(13) Uani 1 1 d . . .
H15 H -0.4723 1.0972 1.1479 0.037 Uiso 1 1 calc R . .
C1 C 0.2434(6) 0.9614(4) 0.3813(4) 0.0272(12) Uani 1 1 d . . .
H16 H 0.2434 1.0161 0.3984 0.033 Uiso 1 1 calc R . .
C18 C 0.9401(6) 0.6228(4) 0.6389(4) 0.0296(13) Uani 1 1 d . . .
H17 H 1.0338 0.6010 0.6409 0.036 Uiso 1 1 calc R . .
C15 C 0.6566(5) 0.6866(4) 0.6333(4) 0.0235(11) Uani 1 1 d . . .
C36 C -0.1137(5) 1.1843(4) 1.1319(4) 0.0232(11) Uani 1 1 d . . .
O9 O -0.4718(5) 1.3673(3) 1.1267(5) 0.0653(18) Uani 1 1 d . . .
C31 C 0.3879(6) 1.1100(5) 0.6209(5) 0.0352(14) Uani 1 1 d . . .
H2 H 0.4732 1.1340 0.6247 0.042 Uiso 1 1 calc R . .
O11 O -0.4030(6) 0.9406(4) 1.1341(6) 0.076(2) Uani 1 1 d . . .
O12 O -0.1804(7) 0.9150(4) 1.1269(6) 0.078(2) Uani 1 1 d . . .
C22 C 0.3192(6) 1.2925(4) 0.9260(4) 0.0296(12) Uani 1 1 d . . .
H20 H 0.3207 1.2305 0.9753 0.036 Uiso 1 1 calc R . .
C2 C 0.2373(7) 0.9765(4) 0.2837(5) 0.0318(13) Uani 1 1 d . . .
H21 H 0.2338 1.0399 0.2368 0.038 Uiso 1 1 calc R . .
N6 N -0.2845(7) 0.9670(4) 1.1315(5) 0.0480(15) Uani 1 1 d . . .
C25 C 0.3193(7) 1.4728(4) 0.7822(5) 0.0326(13) Uani 1 1 d . . .
H22 H 0.3203 1.5358 0.7347 0.039 Uiso 1 1 calc R . .
C30 C 0.2653(6) 1.1649(4) 0.6235(4) 0.0263(12) Uani 1 1 d . . .
C23 C 0.3469(6) 1.2995(4) 0.8313(4) 0.0303(13) Uani 1 1 d . . .
H1 H 0.3665 1.2430 0.8178 0.036 Uiso 1 1 calc R . .
C12 C 0.2974(6) 0.6232(4) 0.1124(5) 0.0369(15) Uani 1 1 d . . .
H3 H 0.3749 0.6585 0.1096 0.044 Uiso 1 1 calc R . .
C4 C 0.2391(6) 0.8031(4) 0.3309(4) 0.0304(13) Uani 1 1 d . . .
H23 H 0.2369 0.7472 0.3162 0.037 Uiso 1 1 calc R . .
C9 C 0.1658(6) 0.6625(4) 0.1258(4) 0.0278(12) Uani 1 1 d . . .
C11 C 0.0815(7) 0.5155(5) 0.1195(5) 0.0397(16) Uani 1 1 d . . .
H25 H 0.0058 0.4791 0.1209 0.048 Uiso 1 1 calc R . .
C13 C 0.3175(6) 0.5344(4) 0.1030(5) 0.0363(15) Uani 1 1 d . . .
H26 H 0.4083 0.5119 0.0929 0.044 Uiso 1 1 calc R . .
C34 C 0.1473(7) 1.0348(5) 0.6067(5) 0.0393(15) Uani 1 1 d . . .
H27 H 0.0633 1.0107 0.6004 0.047 Uiso 1 1 calc R . .
C33 C 0.1442(6) 1.1243(5) 0.6149(5) 0.0384(15) Uani 1 1 d . . .
H28 H 0.0586 1.1587 0.6145 0.046 Uiso 1 1 calc R . .
C5 C 0.2364(6) 0.8955(4) 0.2567(4) 0.0287(12) Uani 1 1 d . . .
C26 C 0.3454(6) 1.3916(4) 0.7559(4) 0.0291(12) Uani 1 1 d . . .
C27 C 0.3773(9) 1.4037(5) 0.6505(5) 0.0461(17) Uani 1 1 d . . .
H31A H 0.3031 1.4457 0.6118 0.055 Uiso 1 1 calc R . .
H31B H 0.4633 1.4378 0.6285 0.055 Uiso 1 1 calc R . .
C16 C 0.6976(6) 0.5961(4) 0.6269(4) 0.0287(12) Uani 1 1 d . . .
H33 H 0.6310 0.5565 0.6204 0.034 Uiso 1 1 calc R . .
N5 N 0.8790(7) 0.4726(4) 0.6191(5) 0.0492(16) Uani 1 1 d . . .
C8 C 0.1392(7) 0.7595(4) 0.1378(5) 0.0363(14) Uani 1 1 d . . .
H35A H 0.0726 0.7991 0.0903 0.044 Uiso 1 1 calc R . .
H35B H 0.0950 0.7471 0.2017 0.044 Uiso 1 1 calc R . .
O6 O 1.0018(6) 0.4453(4) 0.6256(6) 0.078(2) Uani 1 1 d . . .
C6 C 0.2352(8) 0.9098(4) 0.1507(4) 0.0418(17) Uani 1 1 d . . .
H36A H 0.3059 0.9555 0.1152 0.050 Uiso 1 1 calc R . .
H36B H 0.1451 0.9404 0.1264 0.050 Uiso 1 1 calc R . .
C10 C 0.0561(6) 0.6039(5) 0.1293(5) 0.0391(15) Uani 1 1 d . . .
H37 H -0.0355 0.6254 0.1384 0.047 Uiso 1 1 calc R . .
C29 C 0.2606(7) 1.2626(4) 0.6349(5) 0.0335(13) Uani 1 1 d . . .
H38A H 0.2015 1.3082 0.5853 0.040 Uiso 1 1 calc R . .
H38B H 0.2139 1.2542 0.6974 0.040 Uiso 1 1 calc R . .
O5 O 0.7886(7) 0.4274(4) 0.6056(7) 0.086(2) Uani 1 1 d . . .
C28 C 0.3927(8) 1.3104(5) 0.6294(5) 0.0413(16) Uani 1 1 d . . .
H39A H 0.4359 1.3256 0.5648 0.050 Uiso 1 1 calc R . .
H39B H 0.4557 1.2638 0.6753 0.050 Uiso 1 1 calc R . .
C7 C 0.2610(8) 0.8181(5) 0.1274(5) 0.0421(16) Uani 1 1 d . . .
H40A H 0.2987 0.8373 0.0609 0.050 Uiso 1 1 calc R . .
H40B H 0.3322 0.7763 0.1694 0.050 Uiso 1 1 calc R . .
C19 C 0.8991(5) 0.7139(4) 0.6447(4) 0.0239(11) Uani 1 1 d . . .
O4 O 1.1323(4) 0.7465(3) 0.6542(3) 0.0327(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.946(4) 1_455 ?
Zn1 O1 1.975(4) . ?
Zn1 N4 2.059(4) . ?
Zn1 N1 2.074(5) . ?
Zn2 O10 1.955(4) 1_655 ?
Zn2 O7 1.980(4) . ?
Zn2 N2 2.056(5) 1_566 ?
Zn2 N3 2.076(5) . ?
N1 C1 1.336(7) . ?
N1 C3 1.342(7) . ?
N2 C13 1.334(8) . ?
N2 C11 1.351(7) . ?
N2 Zn2 2.056(5) 1_544 ?
N4 C34 1.338(7) . ?
N4 C32 1.351(7) . ?
C21 O3 1.215(7) . ?
C21 O4 1.278(7) . ?
C21 C19 1.487(8) . ?
O8 C35 1.232(7) . ?
C14 O2 1.223(7) . ?
C14 O1 1.294(7) . ?
C14 C15 1.513(7) . ?
C35 O7 1.315(7) . ?
C35 C36 1.509(7) . ?
C24 N3 1.337(7) . ?
C24 C25 1.382(8) . ?
O10 C39 1.274(7) . ?
O10 Zn2 1.955(4) 1_455 ?
C20 C15 1.376(8) . ?
C20 C19 1.398(7) . ?
N3 C22 1.342(7) . ?
C39 O9 1.218(8) . ?
C39 C38 1.512(8) . ?
C37 C36 1.394(7) . ?
C37 C38 1.394(7) . ?
C17 C16 1.370(8) . ?
C17 C18 1.393(8) . ?
C17 N5 1.466(8) . ?
C38 C40 1.384(8) . ?
C41 C42 1.369(9) . ?
C41 C40 1.377(8) . ?
C41 N6 1.467(8) . ?
C32 C31 1.370(8) . ?
C3 C4 1.381(9) . ?
C42 C36 1.382(8) . ?
C1 C2 1.386(8) . ?
C18 C19 1.401(8) . ?
C15 C16 1.397(8) . ?
C31 C30 1.382(8) . ?
O11 N6 1.224(8) . ?
O12 N6 1.225(8) . ?
C22 C23 1.380(8) . ?
C2 C5 1.396(8) . ?
C25 C26 1.392(8) . ?
C30 C33 1.382(8) . ?
C30 C29 1.508(8) . ?
C23 C26 1.394(8) . ?
C12 C13 1.364(8) . ?
C12 C9 1.381(8) . ?
C4 C5 1.389(8) . ?
C9 C10 1.398(9) . ?
C9 C8 1.506(8) . ?
C11 C10 1.365(9) . ?
C34 C33 1.367(8) . ?
C5 C6 1.508(8) . ?
C26 C27 1.519(9) . ?
C27 C28 1.515(9) . ?
N5 O5 1.204(9) . ?
N5 O6 1.214(8) . ?
C8 C7 1.470(10) . ?
C6 C7 1.515(8) . ?
C29 C28 1.479(9) . ?
O4 Zn1 1.946(4) 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
O4 Zn1 O1 118.69(18) 1_455 . ?
O4 Zn1 N4 125.75(18) 1_455 . ?
O1 Zn1 N4 98.68(18) . . ?
O4 Zn1 N1 99.01(18) 1_455 . ?
O1 Zn1 N1 108.37(18) . . ?
N4 Zn1 N1 105.02(18) . . ?
O10 Zn2 O7 119.34(19) 1_655 . ?
O10 Zn2 N2 124.98(19) 1_655 1_566 ?
O7 Zn2 N2 97.78(18) . 1_566 ?
O10 Zn2 N3 98.96(18) 1_655 . ?
O7 Zn2 N3 108.55(18) . . ?
N2 Zn2 N3 106.21(19) 1_566 . ?
C1 N1 C3 117.7(5) . . ?
C1 N1 Zn1 125.2(4) . . ?
C3 N1 Zn1 117.1(4) . . ?
C13 N2 C11 116.8(5) . . ?
C13 N2 Zn2 123.1(4) . 1_544 ?
C11 N2 Zn2 120.0(4) . 1_544 ?
C34 N4 C32 116.0(5) . . ?
C34 N4 Zn1 123.6(4) . . ?
C32 N4 Zn1 120.4(4) . . ?
O3 C21 O4 124.5(6) . . ?
O3 C21 C19 119.2(5) . . ?
O4 C21 C19 116.2(5) . . ?
O2 C14 O1 125.0(5) . . ?
O2 C14 C15 119.5(5) . . ?
O1 C14 C15 115.4(5) . . ?
O8 C35 O7 126.2(5) . . ?
O8 C35 C36 117.9(5) . . ?
O7 C35 C36 115.8(5) . . ?
N3 C24 C25 122.8(5) . . ?
C39 O10 Zn2 113.9(4) . 1_455 ?
C14 O1 Zn1 110.9(3) . . ?
C35 O7 Zn2 109.7(3) . . ?
C15 C20 C19 121.4(5) . . ?
C24 N3 C22 117.5(5) . . ?
C24 N3 Zn2 125.7(4) . . ?
C22 N3 Zn2 116.7(4) . . ?
O9 C39 O10 124.3(6) . . ?
O9 C39 C38 119.7(5) . . ?
O10 C39 C38 115.9(5) . . ?
C36 C37 C38 120.5(5) . . ?
C16 C17 C18 122.2(5) . . ?
C16 C17 N5 119.3(6) . . ?
C18 C17 N5 118.5(5) . . ?
C40 C38 C37 120.0(5) . . ?
C40 C38 C39 120.4(5) . . ?
C37 C38 C39 119.4(5) . . ?
C42 C41 C40 123.3(5) . . ?
C42 C41 N6 118.5(5) . . ?
C40 C41 N6 118.1(5) . . ?
N4 C32 C31 123.3(5) . . ?
N1 C3 C4 122.7(5) . . ?
C41 C42 C36 118.9(5) . . ?
C41 C40 C38 118.0(5) . . ?
N1 C1 C2 123.1(5) . . ?
C17 C18 C19 118.1(5) . . ?
C20 C15 C16 119.1(5) . . ?
C20 C15 C14 123.3(5) . . ?
C16 C15 C14 117.4(5) . . ?
C42 C36 C37 119.3(5) . . ?
C42 C36 C35 118.9(5) . . ?
C37 C36 C35 121.8(5) . . ?
C32 C31 C30 120.7(5) . . ?
N3 C22 C23 123.1(5) . . ?
C1 C2 C5 119.3(5) . . ?
O11 N6 O12 122.1(6) . . ?
O11 N6 C41 119.3(6) . . ?
O12 N6 C41 118.6(6) . . ?
C24 C25 C26 120.1(5) . . ?
C33 C30 C31 115.4(5) . . ?
C33 C30 C29 121.1(5) . . ?
C31 C30 C29 123.5(5) . . ?
C22 C23 C26 119.7(5) . . ?
C13 C12 C9 122.3(6) . . ?
C3 C4 C5 120.0(5) . . ?
C12 C9 C10 114.6(5) . . ?
C12 C9 C8 123.9(5) . . ?
C10 C9 C8 121.5(5) . . ?
N2 C11 C10 122.8(6) . . ?
N2 C13 C12 122.4(5) . . ?
N4 C34 C33 123.0(6) . . ?
C34 C33 C30 121.5(6) . . ?
C4 C5 C2 117.2(6) . . ?
C4 C5 C6 122.5(5) . . ?
C2 C5 C6 120.3(5) . . ?
C25 C26 C23 116.7(5) . . ?
C25 C26 C27 121.2(5) . . ?
C23 C26 C27 122.0(5) . . ?
C28 C27 C26 116.6(6) . . ?
C17 C16 C15 119.7(5) . . ?
O5 N5 O6 124.3(6) . . ?
O5 N5 C17 117.4(6) . . ?
O6 N5 C17 118.4(6) . . ?
C7 C8 C9 117.2(5) . . ?
C5 C6 C7 116.3(5) . . ?
C11 C10 C9 121.0(6) . . ?
C28 C29 C30 119.4(5) . . ?
C29 C28 C27 115.1(6) . . ?
C8 C7 C6 116.5(6) . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 C21 120.0(5) . . ?
C18 C19 C21 120.3(5) . . ?
C21 O4 Zn1 114.1(4) . 1_655 ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         5.178
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.210
_database_code_depnum_ccdc_archive 'CCDC 980160'
#######################################################################
#
#                 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_f:\shiyan\x-rayc~1\lt-3\01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Co N3 O7'
_chemical_formula_weight         484.32

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   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                   14.4137(15)
_cell_length_b                   18.2182(15)
_cell_length_c                   16.6210(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.434(11)
_cell_angle_gamma                90.00
_cell_volume                     4262.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13006
_diffrn_reflns_av_R_equivalents  0.1317
_diffrn_reflns_av_sigmaI/netI    0.1827
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4359
_reflns_number_gt                1788
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0388P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4359
_refine_ls_number_parameters     297
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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
Co1 Co 0.86303(6) 0.42180(5) 0.53746(5) 0.0406(3) Uani 1 1 d . . .
O2 O 0.8770(3) 0.4450(2) 0.4078(2) 0.0462(12) Uani 1 1 d . . .
O1W O 1.0117(3) 0.4287(3) 0.5726(3) 0.0443(11) Uani 1 1 d D . .
N2 N 0.3595(3) 0.1540(3) 0.1337(3) 0.0387(13) Uani 1 1 d . . .
O1 O 0.8715(3) 0.3320(2) 0.4526(2) 0.0538(13) Uani 1 1 d . . .
O3 O 0.8623(3) 0.4893(2) 0.1111(3) 0.0548(13) Uani 1 1 d . . .
O4 O 0.8719(4) 0.3947(3) 0.0274(3) 0.0708(15) Uani 1 1 d . . .
N1 N 0.7121(3) 0.4268(3) 0.4938(3) 0.0390(13) Uani 1 1 d . . .
C4 C 0.8736(4) 0.2483(3) 0.2180(4) 0.0452(17) Uani 1 1 d . . .
C6 C 0.8706(4) 0.3702(3) 0.1664(3) 0.0327(14) Uani 1 1 d . . .
O6 O 0.8832(5) 0.1266(3) 0.2624(4) 0.114(2) Uani 1 1 d . . .
C7 C 0.8738(4) 0.3946(3) 0.2457(3) 0.0350(15) Uani 1 1 d . . .
H012 H 0.8739 0.4459 0.2555 0.042 Uiso 1 1 calc R . .
C17 C 0.3754(4) 0.2557(4) 0.2626(4) 0.0439(17) Uani 1 1 d . . .
C18 C 0.3769(5) 0.1813(4) 0.2782(4) 0.0531(19) Uani 1 1 d . . .
H014 H 0.3829 0.1637 0.3329 0.064 Uiso 1 1 calc R . .
C11 C 0.6744(5) 0.4737(4) 0.4334(4) 0.0490(18) Uani 1 1 d . . .
H015 H 0.7158 0.5051 0.4121 0.059 Uiso 1 1 calc R . .
C2 C 0.8767(4) 0.3470(3) 0.3115(4) 0.0348(15) Uani 1 1 d . . .
C19 C 0.3696(5) 0.1319(4) 0.2125(4) 0.0536(19) Uani 1 1 d . . .
H017 H 0.3720 0.0808 0.2240 0.064 Uiso 1 1 calc R . .
O5 O 0.8675(6) 0.1466(3) 0.1343(4) 0.134(3) Uani 1 1 d . . .
C8 C 0.8688(4) 0.4220(4) 0.0951(4) 0.0415(16) Uani 1 1 d . . .
C20 C 0.3634(4) 0.2774(4) 0.1813(4) 0.0497(18) Uani 1 1 d . . .
H020 H 0.3605 0.3282 0.1677 0.060 Uiso 1 1 calc R . .
C12 C 0.5779(5) 0.4782(4) 0.4006(4) 0.0515(18) Uani 1 1 d . . .
H021 H 0.5553 0.5115 0.3567 0.062 Uiso 1 1 calc R . .
N3 N 0.8760(6) 0.1684(4) 0.2045(5) 0.091(2) Uani 1 1 d . . .
C5 C 0.8704(4) 0.2945(4) 0.1524(4) 0.0457(17) Uani 1 1 d . . .
H023 H 0.8680 0.2756 0.0988 0.055 Uiso 1 1 calc R . .
C10 C 0.5520(5) 0.3886(4) 0.4931(4) 0.057(2) Uani 1 1 d . . .
H024 H 0.5116 0.3581 0.5167 0.069 Uiso 1 1 calc R . .
C21 C 0.3555(4) 0.2256(4) 0.1202(4) 0.0479(18) Uani 1 1 d . . .
H025 H 0.3468 0.2421 0.0649 0.057 Uiso 1 1 calc R . .
C13 C 0.5137(5) 0.4354(4) 0.4304(4) 0.0450(17) Uani 1 1 d . . .
C3 C 0.8762(4) 0.2724(4) 0.2970(4) 0.0421(17) Uani 1 1 d . . .
H027 H 0.8776 0.2383 0.3406 0.051 Uiso 1 1 calc R . .
C9 C 0.6510(5) 0.3856(4) 0.5227(4) 0.0500(18) Uani 1 1 d . . .
H028 H 0.6753 0.3521 0.5659 0.060 Uiso 1 1 calc R . .
C15 C 0.3842(4) 0.3891(4) 0.3159(4) 0.0521(19) Uani 1 1 d . . .
H02A H 0.3193 0.4019 0.2856 0.062 Uiso 1 1 calc R . .
H02B H 0.4285 0.3998 0.2794 0.062 Uiso 1 1 calc R . .
C1 C 0.8752(4) 0.3762(4) 0.3958(4) 0.0418(16) Uani 1 1 d . . .
C16 C 0.3882(5) 0.3082(4) 0.3360(4) 0.0552(19) Uani 1 1 d . . .
H03A H 0.3383 0.2973 0.3669 0.066 Uiso 1 1 calc R . .
H03B H 0.4503 0.2977 0.3730 0.066 Uiso 1 1 calc R . .
C14 C 0.4100(4) 0.4365(4) 0.3924(4) 0.059(2) Uani 1 1 d . . .
H03C H 0.3902 0.4877 0.3778 0.071 Uiso 1 1 calc R . .
H03D H 0.3744 0.4191 0.4334 0.071 Uiso 1 1 calc R . .
H2 H 1.045(4) 0.415(4) 0.538(3) 0.07(3) Uiso 1 1 d D . .
H6 H 1.034(5) 0.469(2) 0.593(4) 0.08(3) Uiso 1 1 d 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 2.031(4) 6_566 ?
Co1 O1W 2.099(5) . ?
Co1 N2 2.122(5) 8_556 ?
Co1 N1 2.142(5) . ?
Co1 O1 2.181(4) . ?
Co1 O2 2.247(4) . ?
O2 C1 1.269(7) . ?
N2 C21 1.323(7) . ?
N2 C19 1.347(7) . ?
N2 Co1 2.122(5) 8_455 ?
O1 C1 1.251(7) . ?
O3 C8 1.263(7) . ?
O3 Co1 2.031(4) 6_565 ?
O4 C8 1.238(7) . ?
N1 C9 1.324(7) . ?
N1 C11 1.341(7) . ?
C4 C5 1.370(8) . ?
C4 C3 1.376(8) . ?
C4 N3 1.475(8) . ?
C6 C7 1.381(7) . ?
C6 C5 1.397(8) . ?
C6 C8 1.512(8) . ?
O6 N3 1.214(8) . ?
C7 C2 1.388(7) . ?
C17 C18 1.379(8) . ?
C17 C20 1.383(8) . ?
C17 C16 1.529(8) . ?
C18 C19 1.401(8) . ?
C11 C12 1.383(8) . ?
C2 C3 1.381(8) . ?
C2 C1 1.504(8) . ?
O5 N3 1.212(8) . ?
C20 C21 1.374(8) . ?
C12 C13 1.380(9) . ?
C10 C13 1.367(8) . ?
C10 C9 1.407(8) . ?
C13 C14 1.493(8) . ?
C15 C16 1.510(9) . ?
C15 C14 1.515(8) . ?

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 O1W 85.52(19) 6_566 . ?
O3 Co1 N2 93.46(19) 6_566 8_556 ?
O1W Co1 N2 91.02(18) . 8_556 ?
O3 Co1 N1 91.90(18) 6_566 . ?
O1W Co1 N1 173.1(2) . . ?
N2 Co1 N1 95.48(19) 8_556 . ?
O3 Co1 O1 174.97(18) 6_566 . ?
O1W Co1 O1 91.65(18) . . ?
N2 Co1 O1 90.75(18) 8_556 . ?
N1 Co1 O1 90.44(17) . . ?
O3 Co1 O2 116.15(17) 6_566 . ?
O1W Co1 O2 87.64(16) . . ?
N2 Co1 O2 150.12(18) 8_556 . ?
N1 Co1 O2 87.80(16) . . ?
O1 Co1 O2 59.48(15) . . ?
C1 O2 Co1 87.8(4) . . ?
C21 N2 C19 116.8(5) . . ?
C21 N2 Co1 121.4(4) . 8_455 ?
C19 N2 Co1 121.6(4) . 8_455 ?
C1 O1 Co1 91.3(4) . . ?
C8 O3 Co1 129.6(4) . 6_565 ?
C9 N1 C11 116.1(6) . . ?
C9 N1 Co1 124.0(5) . . ?
C11 N1 Co1 119.9(4) . . ?
C5 C4 C3 123.5(6) . . ?
C5 C4 N3 118.9(6) . . ?
C3 C4 N3 117.6(7) . . ?
C7 C6 C5 118.3(6) . . ?
C7 C6 C8 122.6(6) . . ?
C5 C6 C8 119.1(6) . . ?
C6 C7 C2 122.6(6) . . ?
C18 C17 C20 117.3(6) . . ?
C18 C17 C16 118.1(6) . . ?
C20 C17 C16 124.6(6) . . ?
C17 C18 C19 119.3(6) . . ?
N1 C11 C12 123.0(6) . . ?
C3 C2 C7 118.6(6) . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 120.7(6) . . ?
N2 C19 C18 122.7(6) . . ?
O4 C8 O3 126.8(6) . . ?
O4 C8 C6 117.7(6) . . ?
O3 C8 C6 115.5(6) . . ?
C21 C20 C17 119.9(6) . . ?
C13 C12 C11 121.3(6) . . ?
O5 N3 O6 122.1(8) . . ?
O5 N3 C4 117.9(7) . . ?
O6 N3 C4 119.9(8) . . ?
C4 C5 C6 118.4(6) . . ?
C13 C10 C9 120.3(7) . . ?
N2 C21 C20 124.0(6) . . ?
C10 C13 C12 115.7(6) . . ?
C10 C13 C14 122.3(7) . . ?
C12 C13 C14 121.9(7) . . ?
C4 C3 C2 118.5(6) . . ?
N1 C9 C10 123.6(6) . . ?
C16 C15 C14 112.3(6) . . ?
O1 C1 O2 121.3(6) . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 C2 119.4(6) . . ?
C15 C16 C17 116.3(6) . . ?
C13 C14 C15 112.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 980161'
