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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  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_DPNDI

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H12 N4 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H26 N6 O6'
_chemical_formula_weight         566.57

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.4543(11)
_cell_length_b                   13.088(3)
_cell_length_c                   19.406(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.39(3)
_cell_angle_gamma                90.00
_cell_volume                     1382.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      303(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  'RIGAKU RAXIS-RAPID IP'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12630
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3055
_reflns_number_gt                2102
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.2250P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3055
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0869
_refine_ls_wR_factor_ref         0.3107
_refine_ls_wR_factor_gt          0.2811
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
O1 O -0.2751(4) 0.23846(16) 0.09280(10) 0.0661(7) Uani 1 1 d . . .
O2 O 0.3895(4) 0.41141(16) 0.18290(10) 0.0622(6) Uani 1 1 d . . .
O3 O 0.1923(10) 0.2115(5) -0.0093(4) 0.198(3) Uani 1 1 d . . .
N1 N 0.1196(5) 0.1139(2) 0.30207(14) 0.0774(9) Uani 1 1 d . . .
N2 N 0.0568(4) 0.32572(15) 0.13758(9) 0.0438(5) Uani 1 1 d . . .
N3 N 0.2330(10) 0.0894(4) -0.0922(3) 0.1385(18) Uani 1 1 d . . .
C1 C -0.0589(7) 0.1827(3) 0.29689(18) 0.0806(11) Uani 1 1 d . . .
H1 H -0.1724 0.1831 0.3308 0.097 Uiso 1 1 calc R . .
C2 C 0.2778(6) 0.1162(3) 0.25318(18) 0.0715(9) Uani 1 1 d . . .
H2 H 0.4054 0.0689 0.2558 0.086 Uiso 1 1 calc R . .
C3 C 0.2669(5) 0.1843(2) 0.19797(15) 0.0595(8) Uani 1 1 d . . .
H3 H 0.3827 0.1825 0.1647 0.071 Uiso 1 1 calc R . .
C4 C -0.0878(6) 0.2545(3) 0.24406(15) 0.0648(8) Uani 1 1 d . . .
H4 H -0.2167 0.3011 0.2426 0.078 Uiso 1 1 calc R . .
C5 C 0.0797(5) 0.2540(2) 0.19444(12) 0.0478(6) Uani 1 1 d . . .
C6 C -0.1359(4) 0.31008(18) 0.08820(11) 0.0445(6) Uani 1 1 d . . .
C7 C 0.2311(4) 0.40432(18) 0.13712(12) 0.0430(6) Uani 1 1 d . . .
C8 C 0.2060(4) 0.47654(16) 0.07826(10) 0.0369(5) Uani 1 1 d . . .
C9 C -0.1609(4) 0.38490(16) 0.03083(11) 0.0385(6) Uani 1 1 d . . .
C10 C -0.3492(4) 0.37532(18) -0.01838(11) 0.0410(6) Uani 1 1 d . . .
H10 H -0.4617 0.3223 -0.0156 0.049 Uiso 1 1 calc R . .
C11 C 0.0122(4) 0.46502(16) 0.02793(10) 0.0353(5) Uani 1 1 d . . .
C12 C 0.3733(4) 0.55464(18) 0.07323(11) 0.0410(6) Uani 1 1 d . . .
H12 H 0.5029 0.5610 0.1063 0.049 Uiso 1 1 calc R . .
C13 C 0.1277(15) 0.1482(6) -0.0454(4) 0.156(3) Uani 1 1 d . . .
H13 H -0.0379 0.1332 -0.0421 0.187 Uiso 1 1 calc R . .
C14 C 0.476(2) 0.1569(12) -0.1261(5) 0.285(9) Uani 1 1 d . . .
H14A H 0.4646 0.2277 -0.1138 0.427 Uiso 1 1 calc R . .
H14B H 0.4661 0.1504 -0.1755 0.427 Uiso 1 1 calc R . .
H14C H 0.6290 0.1295 -0.1077 0.427 Uiso 1 1 calc R . .
C15 C 0.112(2) 0.0163(7) -0.1351(5) 0.223(5) Uani 1 1 d . . .
H15A H -0.0135 -0.0164 -0.1105 0.334 Uiso 1 1 calc R . .
H15B H 0.2287 -0.0339 -0.1486 0.334 Uiso 1 1 calc R . .
H15C H 0.0397 0.0493 -0.1755 0.334 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.213(3) . ?
O2 C7 1.206(3) . ?
O3 C13 1.128(7) . ?
N1 C2 1.320(4) . ?
N1 C1 1.325(5) . ?
N2 C6 1.395(3) . ?
N2 C7 1.401(3) . ?
N2 C5 1.448(3) . ?
N3 C13 1.345(9) . ?
N3 C15 1.406(9) . ?
N3 C14 1.751(15) . ?
C1 C4 1.392(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(4) . ?
C2 H2 0.9300 . ?
C3 C5 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C6 C9 1.483(3) . ?
C7 C8 1.483(3) . ?
C8 C12 1.378(3) . ?
C8 C11 1.404(3) . ?
C9 C10 1.366(3) . ?
C9 C11 1.414(3) . ?
C10 C12 1.405(3) 3_565 ?
C10 H10 0.9300 . ?
C11 C11 1.419(4) 3_565 ?
C12 C10 1.405(3) 3_565 ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C1 116.0(3) . . ?
C6 N2 C7 125.97(18) . . ?
C6 N2 C5 117.11(19) . . ?
C7 N2 C5 116.92(19) . . ?
C13 N3 C15 125.9(7) . . ?
C13 N3 C14 109.1(6) . . ?
C15 N3 C14 117.3(8) . . ?
N1 C1 C4 124.4(3) . . ?
N1 C1 H1 117.8 . . ?
C4 C1 H1 117.8 . . ?
N1 C2 C3 124.5(3) . . ?
N1 C2 H2 117.7 . . ?
C3 C2 H2 117.7 . . ?
C5 C3 C2 117.6(3) . . ?
C5 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C5 C4 C1 117.7(3) . . ?
C5 C4 H4 121.1 . . ?
C1 C4 H4 121.1 . . ?
C4 C5 C3 119.7(2) . . ?
C4 C5 N2 120.2(2) . . ?
C3 C5 N2 120.0(2) . . ?
O1 C6 N2 120.8(2) . . ?
O1 C6 C9 122.4(2) . . ?
N2 C6 C9 116.79(19) . . ?
O2 C7 N2 120.6(2) . . ?
O2 C7 C8 123.2(2) . . ?
N2 C7 C8 116.2(2) . . ?
C12 C8 C11 120.3(2) . . ?
C12 C8 C7 119.7(2) . . ?
C11 C8 C7 119.9(2) . . ?
C10 C9 C11 121.1(2) . . ?
C10 C9 C6 119.7(2) . . ?
C11 C9 C6 119.2(2) . . ?
C9 C10 C12 120.2(2) . 3_565 ?
C9 C10 H10 119.9 . . ?
C12 C10 H10 119.9 3_565 . ?
C8 C11 C9 121.9(2) . . ?
C8 C11 C11 119.7(2) . 3_565 ?
C9 C11 C11 118.4(2) . 3_565 ?
C8 C12 C10 120.3(2) . 3_565 ?
C8 C12 H12 119.8 . . ?
C10 C12 H12 119.8 3_565 . ?
O3 C13 N3 135.2(8) . . ?
O3 C13 H13 112.4 . . ?
N3 C13 H13 112.4 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 1008612'
#######################################################################
#
#                 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_yuan

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 N8 O12 Zn'
_chemical_formula_sum            'C34 H30 N8 O12 Zn'
_chemical_formula_weight         808.03

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d
_symmetry_space_group_name_Hall  I-42bw

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   19.586(3)
_cell_length_b                   19.586(3)
_cell_length_c                   24.077(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9236(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'

_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  'RIGAKU RAXIS-RAPID IP'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41995
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5289
_reflns_number_gt                3426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 725 74 ' '
2 0.000 0.500 0.750 724 74 ' '
3 0.500 0.000 0.250 724 74 ' '
4 0.500 0.500 0.000 725 74 ' '
_platon_squeeze_details          
;
Owing to the electron Count/Cell Squeezed changes from crystal
 to crystal, the electron Count/Cell squeezed is less than caclulated by TGA.
;


_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)+(0.1394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_number_reflns         5289
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2292
_refine_ls_wR_factor_gt          0.2072
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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 0.13468(4) 0.2500 0.1250 0.0599(3) Uani 1 2 d S . .
O1 O 0.1310(2) 0.3574(2) 0.1294(2) 0.0848(14) Uani 1 1 d . . .
O2 O 0.1372(3) 0.2671(3) 0.0365(2) 0.0901(14) Uani 1 1 d . . .
O3 O 0.1188(8) 0.1708(5) -0.0004(4) 0.222(6) Uani 1 1 d . . .
O4 O 0.1399(4) 0.2497(5) -0.0517(3) 0.145(3) Uani 1 1 d . . .
O5 O 0.45467(18) 0.3218(3) 0.0503(2) 0.0758(13) Uani 1 1 d . . .
O6 O 0.81493(18) 0.3217(2) 0.05131(19) 0.0686(12) Uani 1 1 d . . .
N1 N 0.1505(6) 0.4677(4) 0.1324(5) 0.152(4) Uani 1 1 d . . .
N2 N 0.1309(3) 0.2298(4) -0.0039(3) 0.0827(17) Uani 1 1 d . . .
N3 N 0.2417(3) 0.2500 0.1250 0.0584(15) Uani 1 2 d S . .
N4 N 0.4553(3) 0.2500 0.1250 0.0541(15) Uani 1 2 d S . .
N5 N 0.8129(2) 0.2500 0.1250 0.0492(14) Uani 1 2 d S . .
N6 N 1.0274(2) 0.2500 0.1250 0.0516(15) Uani 1 2 d S . .
C1 C 0.1615(4) 0.4081(4) 0.1123(3) 0.0798(19) Uani 1 1 d . . .
C2 C 0.2125(5) 0.4132(5) 0.0670(4) 0.110(3) Uani 1 1 d . . .
H2A H 0.2544 0.3902 0.0775 0.132 Uiso 1 1 calc R . .
H2B H 0.1950 0.3923 0.0334 0.132 Uiso 1 1 calc R . .
C3 C 0.2254(10) 0.4864(6) 0.0578(6) 0.195(8) Uani 1 1 d . . .
H3A H 0.2739 0.4958 0.0560 0.235 Uiso 1 1 calc R . .
H3B H 0.2039 0.5020 0.0238 0.235 Uiso 1 1 calc R . .
C4 C 0.1946(10) 0.5190(7) 0.1064(6) 0.210(9) Uani 1 1 d . . .
H4A H 0.1680 0.5584 0.0953 0.252 Uiso 1 1 calc R . .
H4B H 0.2297 0.5337 0.1321 0.252 Uiso 1 1 calc R . .
C5 C 0.1068(9) 0.4773(8) 0.1841(6) 0.198(8) Uani 1 1 d . . .
H5A H 0.0623 0.4584 0.1778 0.297 Uiso 1 1 calc R . .
H5B H 0.1028 0.5252 0.1922 0.297 Uiso 1 1 calc R . .
H5C H 0.1279 0.4545 0.2150 0.297 Uiso 1 1 calc R . .
C6 C 0.2766(3) 0.2161(3) 0.0856(3) 0.0593(14) Uani 1 1 d . . .
H6 H 0.2528 0.1925 0.0583 0.071 Uiso 1 1 calc R . .
C7 C 0.3482(3) 0.2157(3) 0.0848(3) 0.0601(15) Uani 1 1 d . . .
H7 H 0.3715 0.1922 0.0571 0.072 Uiso 1 1 calc R . .
C8 C 0.3832(3) 0.2500 0.1250 0.0511(17) Uani 1 2 d S . .
C9 C 0.4884(2) 0.2896(3) 0.0843(2) 0.0534(13) Uani 1 1 d . . .
C10 C 0.5631(2) 0.2902(3) 0.0858(3) 0.0537(13) Uani 1 1 d . . .
C11 C 0.6000(3) 0.3285(3) 0.0474(3) 0.0613(15) Uani 1 1 d . . .
H11 H 0.5769 0.3547 0.0213 0.074 Uiso 1 1 calc R . .
C12 C 0.6003(4) 0.2500 0.1250 0.0561(19) Uani 1 2 d S . .
C13 C 0.6712(2) 0.2500 0.1250 0.0370(13) Uani 1 2 d S . .
C14 C 0.6708(2) 0.3280(3) 0.0478(2) 0.0532(13) Uani 1 1 d . . .
H14 H 0.6947 0.3541 0.0221 0.064 Uiso 1 1 calc R . .
C15 C 0.7054(2) 0.2899(3) 0.0851(2) 0.0457(11) Uani 1 1 d . . .
C16 C 0.7813(2) 0.2897(3) 0.0855(3) 0.0525(13) Uani 1 1 d . . .
C17 C 0.8891(3) 0.2500 0.1250 0.0430(15) Uani 1 2 d S . .
C18 C 0.9222(2) 0.2037(3) 0.0922(3) 0.0621(15) Uani 1 1 d . . .
H18 H 0.8993 0.1717 0.0706 0.075 Uiso 1 1 calc R . .
C19 C 0.9933(3) 0.2082(3) 0.0938(3) 0.0650(16) Uani 1 1 d . . .
H19 H 1.0180 0.1792 0.0708 0.078 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N3 2.097(6) . ?
Zn1 N6 2.101(5) 1_455 ?
Zn1 O1 2.108(5) . ?
Zn1 O1 2.108(5) 5 ?
Zn1 O2 2.156(5) . ?
Zn1 O2 2.156(5) 5 ?
O1 C1 1.229(8) . ?
O2 N2 1.224(8) . ?
O3 N2 1.183(10) . ?
O4 N2 1.226(9) . ?
O5 C9 1.227(6) . ?
O6 C16 1.225(7) . ?
N1 C1 1.281(11) . ?
N1 C4 1.465(15) . ?
N1 C5 1.523(15) . ?
N3 C6 1.345(7) 5 ?
N3 C6 1.345(7) . ?
N4 C9 1.408(6) 5 ?
N4 C9 1.408(6) . ?
N4 C8 1.412(8) . ?
N5 C16 1.376(6) . ?
N5 C16 1.376(6) 5 ?
N5 C17 1.492(7) . ?
N6 C19 1.296(6) . ?
N6 C19 1.296(6) 5 ?
N6 Zn1 2.101(5) 1_655 ?
C1 C2 1.482(12) . ?
C2 C3 1.472(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.462(17) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.364(7) . ?
C7 H7 0.9300 . ?
C8 C7 1.364(7) 5 ?
C9 C10 1.464(7) . ?
C10 C11 1.393(8) . ?
C10 C12 1.427(6) . ?
C11 C14 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(8) . ?
C12 C10 1.427(6) 5 ?
C13 C15 1.407(5) 5 ?
C13 C15 1.407(5) . ?
C14 C15 1.351(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.486(6) . ?
C17 C18 1.367(7) 5 ?
C17 C18 1.367(7) . ?
C18 C19 1.394(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zn1 N6 180.0 . 1_455 ?
N3 Zn1 O1 91.93(12) . . ?
N6 Zn1 O1 88.07(12) 1_455 . ?
N3 Zn1 O1 91.93(12) . 5 ?
N6 Zn1 O1 88.07(12) 1_455 5 ?
O1 Zn1 O1 176.1(2) . 5 ?
N3 Zn1 O2 88.71(16) . . ?
N6 Zn1 O2 91.29(16) 1_455 . ?
O1 Zn1 O2 84.0(2) . . ?
O1 Zn1 O2 96.1(2) 5 . ?
N3 Zn1 O2 88.71(16) . 5 ?
N6 Zn1 O2 91.29(16) 1_455 5 ?
O1 Zn1 O2 96.1(2) . 5 ?
O1 Zn1 O2 84.0(2) 5 5 ?
O2 Zn1 O2 177.4(3) . 5 ?
C1 O1 Zn1 140.6(5) . . ?
N2 O2 Zn1 133.7(5) . . ?
C1 N1 C4 111.4(10) . . ?
C1 N1 C5 121.0(9) . . ?
C4 N1 C5 126.5(10) . . ?
O3 N2 O2 123.1(8) . . ?
O3 N2 O4 114.0(8) . . ?
O2 N2 O4 122.8(8) . . ?
C6 N3 C6 118.9(6) 5 . ?
C6 N3 Zn1 120.6(3) 5 . ?
C6 N3 Zn1 120.6(3) . . ?
C9 N4 C9 125.1(5) 5 . ?
C9 N4 C8 117.4(3) 5 . ?
C9 N4 C8 117.4(3) . . ?
C16 N5 C16 126.6(5) . 5 ?
C16 N5 C17 116.7(2) . . ?
C16 N5 C17 116.7(2) 5 . ?
C19 N6 C19 117.9(6) . 5 ?
C19 N6 Zn1 121.1(3) . 1_655 ?
C19 N6 Zn1 121.1(3) 5 1_655 ?
O1 C1 N1 121.9(8) . . ?
O1 C1 C2 129.0(8) . . ?
N1 C1 C2 109.1(7) . . ?
C3 C2 C1 107.0(9) . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C3 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C2 103.5(10) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 N1 106.6(10) . . ?
C3 C4 H4A 110.4 . . ?
N1 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
N1 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 121.4(6) . . ?
N3 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 119.4(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C7 119.6(6) . 5 ?
C7 C8 N4 120.2(3) . . ?
C7 C8 N4 120.2(3) 5 . ?
O5 C9 N4 120.0(4) . . ?
O5 C9 C10 123.5(5) . . ?
N4 C9 C10 116.6(5) . . ?
C11 C10 C12 118.1(5) . . ?
C11 C10 C9 120.4(5) . . ?
C12 C10 C9 121.4(5) . . ?
C14 C11 C10 120.7(5) . . ?
C14 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C10 120.6(3) . . ?
C13 C12 C10 120.6(3) . 5 ?
C10 C12 C10 118.7(6) . 5 ?
C12 C13 C15 118.4(3) . 5 ?
C12 C13 C15 118.4(3) . . ?
C15 C13 C15 123.1(5) 5 . ?
C15 C14 C11 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C11 C14 H14 119.6 . . ?
C14 C15 C13 121.4(4) . . ?
C14 C15 C16 120.5(5) . . ?
C13 C15 C16 118.1(5) . . ?
O6 C16 N5 120.8(4) . . ?
O6 C16 C15 122.2(5) . . ?
N5 C16 C15 117.0(5) . . ?
C18 C17 C18 123.2(6) 5 . ?
C18 C17 N5 118.4(3) 5 . ?
C18 C17 N5 118.4(3) . . ?
C17 C18 C19 114.6(5) . . ?
C17 C18 H18 122.7 . . ?
C19 C18 H18 122.7 . . ?
N6 C19 C18 124.8(5) . . ?
N6 C19 H19 117.6 . . ?
C18 C19 H19 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Zn1 O1 C1 36.4(8) . . . . ?
N6 Zn1 O1 C1 -143.6(8) 1_455 . . . ?
O1 Zn1 O1 C1 -143.6(8) 5 . . . ?
O2 Zn1 O1 C1 -52.1(8) . . . . ?
O2 Zn1 O1 C1 125.3(8) 5 . . . ?
N3 Zn1 O2 N2 99.2(7) . . . . ?
N6 Zn1 O2 N2 -80.8(7) 1_455 . . . ?
O1 Zn1 O2 N2 -168.7(7) . . . . ?
O1 Zn1 O2 N2 7.4(7) 5 . . . ?
O2 Zn1 O2 N2 99.2(7) 5 . . . ?
Zn1 O2 N2 O3 2.8(15) . . . . ?
Zn1 O2 N2 O4 -173.6(6) . . . . ?
N6 Zn1 N3 C6 0(67) 1_455 . . 5 ?
O1 Zn1 N3 C6 52.1(3) . . . 5 ?
O1 Zn1 N3 C6 -127.9(3) 5 . . 5 ?
O2 Zn1 N3 C6 136.1(3) . . . 5 ?
O2 Zn1 N3 C6 -43.9(3) 5 . . 5 ?
N6 Zn1 N3 C6 0(100) 1_455 . . . ?
O1 Zn1 N3 C6 -127.9(3) . . . . ?
O1 Zn1 N3 C6 52.1(3) 5 . . . ?
O2 Zn1 N3 C6 -43.9(3) . . . . ?
O2 Zn1 N3 C6 136.1(3) 5 . . . ?
Zn1 O1 C1 N1 -167.4(8) . . . . ?
Zn1 O1 C1 C2 14.5(14) . . . . ?
C4 N1 C1 O1 178.1(11) . . . . ?
C5 N1 C1 O1 8.9(18) . . . . ?
C4 N1 C1 C2 -3.4(14) . . . . ?
C5 N1 C1 C2 -172.6(12) . . . . ?
O1 C1 C2 C3 171.8(11) . . . . ?
N1 C1 C2 C3 -6.5(14) . . . . ?
C1 C2 C3 C4 13.3(17) . . . . ?
C2 C3 C4 N1 -15.1(19) . . . . ?
C1 N1 C4 C3 12.1(19) . . . . ?
C5 N1 C4 C3 -179.4(16) . . . . ?
C6 N3 C6 C7 -0.2(4) 5 . . . ?
Zn1 N3 C6 C7 179.8(4) . . . . ?
N3 C6 C7 C8 0.4(9) . . . . ?
C6 C7 C8 C7 -0.2(4) . . . 5 ?
C6 C7 C8 N4 179.8(4) . . . . ?
C9 N4 C8 C7 -106.9(4) 5 . . . ?
C9 N4 C8 C7 73.1(4) . . . . ?
C9 N4 C8 C7 73.1(4) 5 . . 5 ?
C9 N4 C8 C7 -106.9(4) . . . 5 ?
C9 N4 C9 O5 179.4(6) 5 . . . ?
C8 N4 C9 O5 -0.6(6) . . . . ?
C9 N4 C9 C10 -1.4(4) 5 . . . ?
C8 N4 C9 C10 178.6(4) . . . . ?
O5 C9 C10 C11 -0.3(10) . . . . ?
N4 C9 C10 C11 -179.3(5) . . . . ?
O5 C9 C10 C12 -177.9(5) . . . . ?
N4 C9 C10 C12 3.0(8) . . . . ?
C12 C10 C11 C14 -0.6(9) . . . . ?
C9 C10 C11 C14 -178.4(6) . . . . ?
C11 C10 C12 C13 0.7(7) . . . . ?
C9 C10 C12 C13 178.5(4) . . . . ?
C11 C10 C12 C10 -179.3(7) . . . 5 ?
C9 C10 C12 C10 -1.5(4) . . . 5 ?
C10 C12 C13 C15 179.3(4) . . . 5 ?
C10 C12 C13 C15 -0.7(4) 5 . . 5 ?
C10 C12 C13 C15 -0.7(4) . . . . ?
C10 C12 C13 C15 179.3(4) 5 . . . ?
C10 C11 C14 C15 0.5(10) . . . . ?
C11 C14 C15 C13 -0.4(9) . . . . ?
C11 C14 C15 C16 -179.8(6) . . . . ?
C12 C13 C15 C14 0.5(6) . . . . ?
C15 C13 C15 C14 -179.5(6) 5 . . . ?
C12 C13 C15 C16 179.9(4) . . . . ?
C15 C13 C15 C16 -0.1(4) 5 . . . ?
C16 N5 C16 O6 -178.0(7) 5 . . . ?
C17 N5 C16 O6 2.0(7) . . . . ?
C16 N5 C16 C15 -0.1(4) 5 . . . ?
C17 N5 C16 C15 179.9(4) . . . . ?
C14 C15 C16 O6 -2.5(10) . . . . ?
C13 C15 C16 O6 178.1(5) . . . . ?
C14 C15 C16 N5 179.6(5) . . . . ?
C13 C15 C16 N5 0.2(7) . . . . ?
C16 N5 C17 C18 91.7(5) . . . 5 ?
C16 N5 C17 C18 -88.3(5) 5 . . 5 ?
C16 N5 C17 C18 -88.3(5) . . . . ?
C16 N5 C17 C18 91.7(5) 5 . . . ?
C18 C17 C18 C19 -1.4(5) 5 . . . ?
N5 C17 C18 C19 178.6(5) . . . . ?
C19 N6 C19 C18 -1.6(6) 5 . . . ?
Zn1 N6 C19 C18 178.4(6) 1_655 . . . ?
C17 C18 C19 N6 3.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 987800'
#######################################################################
#
#                 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_p-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 N6 O11 Zn, 3(C4 H9 N O)'
_chemical_formula_sum            'C36 H41 N9 O14 Zn'
_chemical_formula_weight         889.15

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   12.470(3)
_cell_length_b                   12.614(3)
_cell_length_c                   14.991(3)
_cell_angle_alpha                91.74(3)
_cell_angle_beta                 102.37(3)
_cell_angle_gamma                116.90(3)
_cell_volume                     2032.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'

_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  'RIGAKU RAXIS-RAPID IP'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19594
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.45
_reflns_number_total             9096
_reflns_number_gt                6014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0841P)²+0.8269P] 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         9096
_refine_ls_number_parameters     555
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.053
_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
Zn1 Zn 0.83111(3) 0.67817(3) 0.25151(3) 0.04401(15) Uani 1 1 d . . .
O1 O 0.2507(2) 0.3672(2) 0.0752(2) 0.0616(7) Uani 1 1 d . . .
O2 O 0.3692(2) 0.0783(2) 0.1174(2) 0.0747(9) Uani 1 1 d . . .
O3 O 0.6942(3) 0.7799(3) 0.2316(2) 0.0772(9) Uani 1 1 d . . .
O4 O 0.6829(3) 0.8585(3) 0.1057(2) 0.0817(9) Uani 1 1 d . . .
O5 O 0.7815(3) 0.7553(2) 0.13073(19) 0.0626(7) Uani 1 1 d . . .
O6 O 0.7971(3) 0.6760(3) 0.3874(2) 0.0703(8) Uani 1 1 d . . .
O7 O 0.9231(4) 0.6099(4) 0.3907(3) 0.1117(13) Uani 1 1 d . . .
O8 O 0.8934(4) 0.6620(4) 0.5183(2) 0.1118(14) Uani 1 1 d . . .
O9 O 0.9225(2) 0.6183(2) 0.1850(2) 0.0613(7) Uani 1 1 d D . .
H9A H 0.9988(19) 0.642(4) 0.206(3) 0.092 Uiso 1 1 d D . .
H9B H 0.890(4) 0.5445(18) 0.169(3) 0.092 Uiso 1 1 d D . .
O10 O 1.3093(3) 1.1429(2) 0.54546(18) 0.0666(8) Uani 1 1 d . . .
O11 O 1.2092(3) 1.2691(2) 0.27545(18) 0.0698(8) Uani 1 1 d . . .
O12 O 0.1685(3) 0.7100(3) 0.2054(3) 0.0878(10) Uani 1 1 d . . .
O13 O 0.8282(3) 0.3805(3) 0.1488(2) 0.0839(10) Uani 1 1 d . . .
O14 O 0.5295(5) 0.2335(5) 0.4130(3) 0.1369(18) Uani 1 1 d . . .
N1 N 0.3089(2) 0.2222(2) 0.09593(19) 0.0428(6) Uani 1 1 d . . .
N2 N 0.6681(2) 0.5116(2) 0.20156(19) 0.0442(6) Uani 1 1 d . . .
N3 N 0.9775(2) 0.8561(2) 0.30400(19) 0.0446(7) Uani 1 1 d . . .
N4 N 1.2607(2) 1.2086(2) 0.41093(19) 0.0449(7) Uani 1 1 d . . .
N5 N 0.7182(3) 0.7999(3) 0.1557(2) 0.0549(8) Uani 1 1 d . . .
N6 N 0.8729(3) 0.6482(3) 0.4342(2) 0.0653(9) Uani 1 1 d . . .
N7 N 0.3290(4) 0.7249(4) 0.1556(3) 0.0884(12) Uani 1 1 d . . .
N8 N 0.8099(5) 0.2079(4) 0.1870(4) 0.132(2) Uani 1 1 d . . .
N9 N 0.6887(8) 0.2208(10) 0.4708(7) 0.204(5) Uani 1 1 d D . .
C1 C 0.1251(3) -0.1092(3) 0.0403(3) 0.0587(10) Uani 1 1 d . . .
H1 H 0.1871 -0.1313 0.0601 0.070 Uiso 1 1 calc R . .
C2 C 0.1543(3) 0.0101(3) 0.0494(2) 0.0443(8) Uani 1 1 d . . .
C3 C 0.0622(3) 0.0448(3) 0.0200(2) 0.0398(7) Uani 1 1 d . . .
C4 C 0.0899(3) 0.1665(3) 0.0282(2) 0.0422(7) Uani 1 1 d . . .
C5 C -0.0018(3) 0.1982(3) -0.0013(3) 0.0550(10) Uani 1 1 d . . .
H5 H 0.0174 0.2788 0.0044 0.066 Uiso 1 1 calc R . .
C6 C 0.2202(3) 0.2611(3) 0.0672(2) 0.0460(8) Uani 1 1 d . . .
C7 C 0.2854(3) 0.1024(3) 0.0901(3) 0.0506(9) Uani 1 1 d . . .
C8 C 0.4363(3) 0.3157(3) 0.1319(2) 0.0460(8) Uani 1 1 d . . .
C9 C 0.4983(3) 0.3866(3) 0.0745(3) 0.0582(10) Uani 1 1 d . . .
H9 H 0.4628 0.3706 0.0112 0.070 Uiso 1 1 calc R . .
C10 C 0.6146(3) 0.4827(3) 0.1114(3) 0.0586(10) Uani 1 1 d . . .
H10 H 0.6575 0.5294 0.0715 0.070 Uiso 1 1 calc R . .
C11 C 0.6094(3) 0.4359(3) 0.2551(3) 0.0564(10) Uani 1 1 d . . .
H11 H 0.6483 0.4506 0.3178 0.068 Uiso 1 1 calc R . .
C12 C 0.4942(3) 0.3367(3) 0.2234(3) 0.0552(9) Uani 1 1 d . . .
H12 H 0.4570 0.2855 0.2635 0.066 Uiso 1 1 calc R . .
C13 C 1.0866(3) 0.9004(3) 0.2816(3) 0.0607(10) Uani 1 1 d . . .
H13 H 1.0989 0.8515 0.2418 0.073 Uiso 1 1 calc R . .
C14 C 0.9612(3) 0.9296(3) 0.3589(2) 0.0486(8) Uani 1 1 d . . .
H14 H 0.8851 0.9012 0.3736 0.058 Uiso 1 1 calc R . .
C15 C 1.0515(3) 1.0454(3) 0.3952(2) 0.0491(8) Uani 1 1 d . . .
H15 H 1.0364 1.0938 0.4334 0.059 Uiso 1 1 calc R . .
C16 C 1.1630(3) 1.0877(3) 0.3740(2) 0.0436(8) Uani 1 1 d . . .
C17 C 1.1819(3) 1.0158(3) 0.3151(3) 0.0624(11) Uani 1 1 d . . .
H17 H 1.2566 1.0439 0.2983 0.075 Uiso 1 1 calc R . .
C18 C 1.3307(3) 1.2258(3) 0.5022(2) 0.0489(8) Uani 1 1 d . . .
C19 C 1.4300(3) 1.3507(3) 0.5392(2) 0.0454(8) Uani 1 1 d . . .
C20 C 1.5018(4) 1.3758(3) 0.6285(3) 0.0576(10) Uani 1 1 d . . .
H20 H 1.4863 1.3156 0.6657 0.069 Uiso 1 1 calc R . .
C21 C 1.4513(3) 1.4409(3) 0.4824(2) 0.0413(7) Uani 1 1 d . . .
C22 C 1.3780(3) 1.4180(3) 0.3910(2) 0.0457(8) Uani 1 1 d . . .
C23 C 1.4018(4) 1.5076(3) 0.3370(2) 0.0594(10) Uani 1 1 d . . .
H23 H 1.3533 1.4908 0.2767 0.071 Uiso 1 1 calc R . .
C24 C 1.2763(3) 1.2950(3) 0.3528(2) 0.0494(8) Uani 1 1 d . . .
C25 C 0.4100(5) 0.8397(5) 0.2190(5) 0.119(2) Uani 1 1 d . . .
H25A H 0.3856 0.8992 0.1995 0.179 Uiso 1 1 calc R . .
H25B H 0.4950 0.8666 0.2179 0.179 Uiso 1 1 calc R . .
H25C H 0.4017 0.8277 0.2806 0.179 Uiso 1 1 calc R . .
C26 C 0.3862(5) 0.6815(7) 0.0986(5) 0.123(2) Uani 1 1 d . . .
H26A H 0.4215 0.6369 0.1330 0.184 Uiso 1 1 calc R . .
H26B H 0.4506 0.7487 0.0809 0.184 Uiso 1 1 calc R . .
H26C H 0.3243 0.6305 0.0443 0.184 Uiso 1 1 calc R . .
C27 C 0.2128(4) 0.6703(4) 0.1545(4) 0.0779(13) Uani 1 1 d . . .
C28 C 0.1348(5) 0.5572(5) 0.0878(4) 0.111(2) Uani 1 1 d . . .
H28A H 0.0491 0.5276 0.0880 0.166 Uiso 1 1 calc R . .
H28B H 0.1607 0.4982 0.1056 0.166 Uiso 1 1 calc R . .
H28C H 0.1444 0.5731 0.0270 0.166 Uiso 1 1 calc R . .
C29 C 0.6872(6) 0.1457(5) 0.1150(6) 0.136(3) Uani 1 1 d . . .
H29A H 0.6812 0.2004 0.0734 0.204 Uiso 1 1 calc R . .
H29B H 0.6203 0.1201 0.1446 0.204 Uiso 1 1 calc R . .
H29C H 0.6820 0.0771 0.0810 0.204 Uiso 1 1 calc R . .
C30 C 0.8569(10) 0.1320(7) 0.2382(8) 0.237(7) Uani 1 1 d . . .
H30A H 0.9408 0.1567 0.2352 0.355 Uiso 1 1 calc R . .
H30B H 0.8053 0.0494 0.2110 0.355 Uiso 1 1 calc R . .
H30C H 0.8547 0.1409 0.3016 0.355 Uiso 1 1 calc R . .
C31 C 0.8687(5) 0.3229(5) 0.1991(4) 0.0939(16) Uani 1 1 d . . .
C32 C 0.9922(6) 0.3856(6) 0.2706(5) 0.138(3) Uani 1 1 d . . .
H32A H 1.0248 0.4710 0.2732 0.207 Uiso 1 1 calc R . .
H32B H 1.0494 0.3621 0.2541 0.207 Uiso 1 1 calc R . .
H32C H 0.9806 0.3635 0.3299 0.207 Uiso 1 1 calc R . .
C33 C 0.6030(14) 0.2038(16) 0.4398(10) 0.250(9) Uani 1 1 d D . .
C34 C 0.562(2) 0.072(2) 0.384(2) 0.86(5) Uani 1 1 d D . .
H34A H 0.4772 0.0375 0.3486 1.285 Uiso 1 1 calc R . .
H34B H 0.5706 0.0202 0.4275 1.285 Uiso 1 1 calc R . .
H34C H 0.6148 0.0812 0.3434 1.285 Uiso 1 1 calc R . .
C35 C 0.7837(10) 0.1773(10) 0.5045(10) 0.300(9) Uani 1 1 d . . .
H35A H 0.7791 0.1542 0.5646 0.450 Uiso 1 1 calc R . .
H35B H 0.8656 0.2408 0.5081 0.450 Uiso 1 1 calc R . .
H35C H 0.7665 0.1095 0.4623 0.450 Uiso 1 1 calc R . .
C36 C 0.7450(10) 0.3573(9) 0.5295(9) 0.221(6) Uani 1 1 d D . .
H36A H 0.8200 0.4115 0.5139 0.332 Uiso 1 1 calc R . .
H36B H 0.7627 0.3534 0.5945 0.332 Uiso 1 1 calc R . .
H36C H 0.6847 0.3857 0.5139 0.332 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O9 2.021(3) . ?
Zn1 N2 2.120(3) . ?
Zn1 N3 2.135(3) . ?
Zn1 O6 2.166(3) . ?
Zn1 O5 2.186(3) . ?
Zn1 O7 2.528(5) . ?
Zn1 O3 2.537(4) . ?
O1 C6 1.208(4) . ?
O2 C7 1.209(4) . ?
O3 N5 1.243(4) . ?
O4 N5 1.221(4) . ?
O5 N5 1.263(4) . ?
O6 N6 1.241(4) . ?
O7 N6 1.216(5) . ?
O8 N6 1.222(5) . ?
O9 H9A 0.837(19) . ?
O9 H9B 0.831(19) . ?
O10 C18 1.203(4) . ?
O11 C24 1.211(4) . ?
O12 C27 1.245(6) . ?
O13 C31 1.247(6) . ?
O14 C33 1.141(11) . ?
N1 C6 1.396(4) . ?
N1 C7 1.400(4) . ?
N1 C8 1.450(4) . ?
N2 C11 1.326(5) . ?
N2 C10 1.329(4) . ?
N3 C14 1.332(4) . ?
N3 C13 1.340(5) . ?
N4 C24 1.387(4) . ?
N4 C18 1.408(4) . ?
N4 C16 1.448(4) . ?
N7 C27 1.288(6) . ?
N7 C26 1.457(7) . ?
N7 C25 1.484(7) . ?
N8 C31 1.280(7) . ?
N8 C30 1.487(8) . ?
N8 C29 1.509(8) . ?
N9 C33 0.988(12) . ?
N9 C35 1.520(11) . ?
N9 C36 1.668(12) . ?
C1 C2 1.373(5) . ?
C1 C5 1.406(4) 2 ?
C1 H1 0.9300 . ?
C2 C3 1.398(4) . ?
C2 C7 1.486(4) . ?
C3 C4 1.407(4) . ?
C3 C3 1.421(5) 2 ?
C4 C5 1.368(5) . ?
C4 C6 1.485(4) . ?
C5 C1 1.406(4) 2 ?
C5 H5 0.9300 . ?
C8 C9 1.358(5) . ?
C8 C12 1.362(5) . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C17 1.384(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.486(4) . ?
C19 C20 1.378(5) . ?
C19 C21 1.404(4) . ?
C20 C23 1.402(5) 2_886 ?
C20 H20 0.9300 . ?
C21 C22 1.414(4) . ?
C21 C21 1.419(5) 2_886 ?
C22 C23 1.368(5) . ?
C22 C24 1.482(4) . ?
C23 C20 1.402(5) 2_886 ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.490(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.511(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.639(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Zn1 N2 88.99(11) . . ?
O9 Zn1 N3 98.65(11) . . ?
N2 Zn1 N3 171.73(11) . . ?
O9 Zn1 O6 136.34(12) . . ?
N2 Zn1 O6 91.08(11) . . ?
N3 Zn1 O6 85.57(11) . . ?
O9 Zn1 O5 90.62(12) . . ?
N2 Zn1 O5 91.31(11) . . ?
N3 Zn1 O5 85.49(11) . . ?
O6 Zn1 O5 133.01(12) . . ?
O9 Zn1 O7 84.74(13) . . ?
N2 Zn1 O7 96.20(13) . . ?
N3 Zn1 O7 87.68(13) . . ?
O6 Zn1 O7 51.86(12) . . ?
O5 Zn1 O7 171.08(13) . . ?
O9 Zn1 O3 143.50(12) . . ?
N2 Zn1 O3 88.31(11) . . ?
N3 Zn1 O3 83.68(11) . . ?
O6 Zn1 O3 80.11(11) . . ?
O5 Zn1 O3 53.08(10) . . ?
O7 Zn1 O3 131.72(12) . . ?
N5 O3 Zn1 86.8(2) . . ?
N5 O5 Zn1 103.1(2) . . ?
N6 O6 Zn1 104.2(3) . . ?
N6 O7 Zn1 87.0(3) . . ?
Zn1 O9 H9A 120(3) . . ?
Zn1 O9 H9B 117(3) . . ?
H9A O9 H9B 107(4) . . ?
C6 N1 C7 125.6(2) . . ?
C6 N1 C8 116.1(3) . . ?
C7 N1 C8 118.2(3) . . ?
C11 N2 C10 116.5(3) . . ?
C11 N2 Zn1 124.2(2) . . ?
C10 N2 Zn1 119.2(2) . . ?
C14 N3 C13 117.1(3) . . ?
C14 N3 Zn1 120.2(2) . . ?
C13 N3 Zn1 122.6(2) . . ?
C24 N4 C18 126.8(3) . . ?
C24 N4 C16 116.9(3) . . ?
C18 N4 C16 116.3(3) . . ?
O4 N5 O3 123.1(4) . . ?
O4 N5 O5 120.2(4) . . ?
O3 N5 O5 116.7(3) . . ?
O7 N6 O8 124.9(4) . . ?
O7 N6 O6 115.5(4) . . ?
O8 N6 O6 119.6(4) . . ?
C27 N7 C26 124.4(5) . . ?
C27 N7 C25 117.8(5) . . ?
C26 N7 C25 117.8(5) . . ?
C31 N8 C30 123.8(6) . . ?
C31 N8 C29 118.2(5) . . ?
C30 N8 C29 118.0(5) . . ?
C33 N9 C35 150.2(16) . . ?
C33 N9 C36 101.5(14) . . ?
C35 N9 C36 106.7(8) . . ?
C2 C1 C5 120.4(3) . 2 ?
C2 C1 H1 119.8 . . ?
C5 C1 H1 119.8 2 . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 C7 119.3(3) . . ?
C3 C2 C7 120.1(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 C3 119.3(4) . 2 ?
C4 C3 C3 119.1(4) . 2 ?
C5 C4 C3 120.6(3) . . ?
C5 C4 C6 119.8(3) . . ?
C3 C4 C6 119.6(3) . . ?
C4 C5 C1 120.2(3) . 2 ?
C4 C5 H5 119.9 . . ?
C1 C5 H5 119.9 2 . ?
O1 C6 N1 120.2(3) . . ?
O1 C6 C4 123.1(3) . . ?
N1 C6 C4 116.7(3) . . ?
O2 C7 N1 120.4(3) . . ?
O2 C7 C2 123.4(3) . . ?
N1 C7 C2 116.3(3) . . ?
C9 C8 C12 118.9(3) . . ?
C9 C8 N1 119.9(3) . . ?
C12 C8 N1 121.1(3) . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C12 123.9(3) . . ?
N2 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C8 C12 C11 118.3(3) . . ?
C8 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N3 C13 C17 123.0(3) . . ?
N3 C13 H13 118.5 . . ?
C17 C13 H13 118.5 . . ?
N3 C14 C15 123.3(3) . . ?
N3 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 N4 120.6(3) . . ?
C17 C16 N4 119.8(3) . . ?
C16 C17 C13 118.2(3) . . ?
C16 C17 H17 120.9 . . ?
C13 C17 H17 120.9 . . ?
O10 C18 N4 120.6(3) . . ?
O10 C18 C19 123.9(3) . . ?
N4 C18 C19 115.5(3) . . ?
C20 C19 C21 120.8(3) . . ?
C20 C19 C18 119.3(3) . . ?
C21 C19 C18 119.9(3) . . ?
C19 C20 C23 119.8(3) . 2_886 ?
C19 C20 H20 120.1 . . ?
C23 C20 H20 120.1 2_886 . ?
C19 C21 C22 122.0(3) . . ?
C19 C21 C21 119.4(3) . 2_886 ?
C22 C21 C21 118.6(4) . 2_886 ?
C23 C22 C21 120.6(3) . . ?
C23 C22 C24 119.9(3) . . ?
C21 C22 C24 119.4(3) . . ?
C22 C23 C20 120.8(3) . 2_886 ?
C22 C23 H23 119.6 . . ?
C20 C23 H23 119.6 2_886 . ?
O11 C24 N4 120.6(3) . . ?
O11 C24 C22 123.1(3) . . ?
N4 C24 C22 116.4(3) . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 N7 122.0(5) . . ?
O12 C27 C28 122.2(5) . . ?
N7 C27 C28 115.8(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 N8 120.2(5) . . ?
O13 C31 C32 121.2(5) . . ?
N8 C31 C32 118.4(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 O14 152(2) . . ?
N9 C33 C34 95.9(12) . . ?
O14 C33 C34 110.1(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
O9 Zn1 O3 N5 -10.1(3) . . . . ?
N2 Zn1 O3 N5 -96.1(2) . . . . ?
N3 Zn1 O3 N5 85.9(2) . . . . ?
O6 Zn1 O3 N5 172.5(2) . . . . ?
O5 Zn1 O3 N5 -3.18(18) . . . . ?
O7 Zn1 O3 N5 167.1(2) . . . . ?
O9 Zn1 O5 N5 179.1(2) . . . . ?
N2 Zn1 O5 N5 90.1(2) . . . . ?
N3 Zn1 O5 N5 -82.3(2) . . . . ?
O6 Zn1 O5 N5 -2.6(3) . . . . ?
O7 Zn1 O5 N5 -122.4(8) . . . . ?
O3 Zn1 O5 N5 3.20(18) . . . . ?
O9 Zn1 O6 N6 14.6(3) . . . . ?
N2 Zn1 O6 N6 104.2(2) . . . . ?
N3 Zn1 O6 N6 -83.3(2) . . . . ?
O5 Zn1 O6 N6 -163.0(2) . . . . ?
O7 Zn1 O6 N6 7.2(2) . . . . ?
O3 Zn1 O6 N6 -167.7(2) . . . . ?
O9 Zn1 O7 N6 178.0(3) . . . . ?
N2 Zn1 O7 N6 -93.6(3) . . . . ?
N3 Zn1 O7 N6 79.1(3) . . . . ?
O6 Zn1 O7 N6 -7.1(2) . . . . ?
O5 Zn1 O7 N6 119.1(7) . . . . ?
O3 Zn1 O7 N6 -0.3(4) . . . . ?
O9 Zn1 N2 C11 118.6(3) . . . . ?
N3 Zn1 N2 C11 -83.7(8) . . . . ?
O6 Zn1 N2 C11 -17.7(3) . . . . ?
O5 Zn1 N2 C11 -150.8(3) . . . . ?
O7 Zn1 N2 C11 34.0(3) . . . . ?
O3 Zn1 N2 C11 -97.8(3) . . . . ?
O9 Zn1 N2 C10 -66.3(3) . . . . ?
N3 Zn1 N2 C10 91.4(8) . . . . ?
O6 Zn1 N2 C10 157.4(3) . . . . ?
O5 Zn1 N2 C10 24.3(3) . . . . ?
O7 Zn1 N2 C10 -150.9(3) . . . . ?
O3 Zn1 N2 C10 77.3(3) . . . . ?
O9 Zn1 N3 C14 -176.1(3) . . . . ?
N2 Zn1 N3 C14 26.5(9) . . . . ?
O6 Zn1 N3 C14 -39.8(3) . . . . ?
O5 Zn1 N3 C14 94.0(3) . . . . ?
O7 Zn1 N3 C14 -91.7(3) . . . . ?
O3 Zn1 N3 C14 40.7(3) . . . . ?
O9 Zn1 N3 C13 6.2(3) . . . . ?
N2 Zn1 N3 C13 -151.3(7) . . . . ?
O6 Zn1 N3 C13 142.4(3) . . . . ?
O5 Zn1 N3 C13 -83.7(3) . . . . ?
O7 Zn1 N3 C13 90.5(3) . . . . ?
O3 Zn1 N3 C13 -137.1(3) . . . . ?
Zn1 O3 N5 O4 -175.6(3) . . . . ?
Zn1 O3 N5 O5 4.9(3) . . . . ?
Zn1 O5 N5 O4 174.7(3) . . . . ?
Zn1 O5 N5 O3 -5.9(3) . . . . ?
Zn1 O7 N6 O8 -168.1(4) . . . . ?
Zn1 O7 N6 O6 10.9(4) . . . . ?
Zn1 O6 N6 O7 -13.1(4) . . . . ?
Zn1 O6 N6 O8 165.9(4) . . . . ?
C5 C1 C2 C3 0.0(6) 2 . . . ?
C5 C1 C2 C7 -179.5(4) 2 . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C3 -0.5(6) . . . 2 ?
C7 C2 C3 C3 179.0(4) . . . 2 ?
C2 C3 C4 C5 179.8(4) . . . . ?
C3 C3 C4 C5 0.5(6) 2 . . . ?
C2 C3 C4 C6 1.1(5) . . . . ?
C3 C3 C4 C6 -178.1(4) 2 . . . ?
C3 C4 C5 C1 -0.1(6) . . . 2 ?
C6 C4 C5 C1 178.6(4) . . . 2 ?
C7 N1 C6 O1 -179.8(4) . . . . ?
C8 N1 C6 O1 -1.9(5) . . . . ?
C7 N1 C6 C4 0.7(5) . . . . ?
C8 N1 C6 C4 178.6(3) . . . . ?
C5 C4 C6 O1 0.4(6) . . . . ?
C3 C4 C6 O1 179.1(3) . . . . ?
C5 C4 C6 N1 180.0(3) . . . . ?
C3 C4 C6 N1 -1.3(5) . . . . ?
C6 N1 C7 O2 -179.7(4) . . . . ?
C8 N1 C7 O2 2.4(6) . . . . ?
C6 N1 C7 C2 0.2(5) . . . . ?
C8 N1 C7 C2 -177.7(3) . . . . ?
C1 C2 C7 O2 -1.0(6) . . . . ?
C3 C2 C7 O2 179.5(4) . . . . ?
C1 C2 C7 N1 179.0(4) . . . . ?
C3 C2 C7 N1 -0.5(5) . . . . ?
C6 N1 C8 C9 -68.6(5) . . . . ?
C7 N1 C8 C9 109.5(4) . . . . ?
C6 N1 C8 C12 109.2(4) . . . . ?
C7 N1 C8 C12 -72.8(5) . . . . ?
C12 C8 C9 C10 -4.4(6) . . . . ?
N1 C8 C9 C10 173.4(4) . . . . ?
C11 N2 C10 C9 6.5(6) . . . . ?
Zn1 N2 C10 C9 -169.0(3) . . . . ?
C8 C9 C10 N2 -1.9(7) . . . . ?
C10 N2 C11 C12 -5.2(6) . . . . ?
Zn1 N2 C11 C12 170.1(3) . . . . ?
C9 C8 C12 C11 5.6(6) . . . . ?
N1 C8 C12 C11 -172.2(3) . . . . ?
N2 C11 C12 C8 -0.8(6) . . . . ?
C14 N3 C13 C17 2.0(6) . . . . ?
Zn1 N3 C13 C17 179.8(3) . . . . ?
C13 N3 C14 C15 -2.1(5) . . . . ?
Zn1 N3 C14 C15 -179.9(3) . . . . ?
N3 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 C17 1.9(6) . . . . ?
C14 C15 C16 N4 -179.6(3) . . . . ?
C24 N4 C16 C15 -100.3(4) . . . . ?
C18 N4 C16 C15 80.1(4) . . . . ?
C24 N4 C16 C17 78.2(4) . . . . ?
C18 N4 C16 C17 -101.4(4) . . . . ?
C15 C16 C17 C13 -2.0(6) . . . . ?
N4 C16 C17 C13 179.6(4) . . . . ?
N3 C13 C17 C16 0.0(7) . . . . ?
C24 N4 C18 O10 -179.0(4) . . . . ?
C16 N4 C18 O10 0.6(5) . . . . ?
C24 N4 C18 C19 0.9(5) . . . . ?
C16 N4 C18 C19 -179.6(3) . . . . ?
O10 C18 C19 C20 -1.1(6) . . . . ?
N4 C18 C19 C20 179.1(4) . . . . ?
O10 C18 C19 C21 177.7(4) . . . . ?
N4 C18 C19 C21 -2.2(5) . . . . ?
C21 C19 C20 C23 -0.8(6) . . . 2_886 ?
C18 C19 C20 C23 178.0(4) . . . 2_886 ?
C20 C19 C21 C22 -179.1(4) . . . . ?
C18 C19 C21 C22 2.2(5) . . . . ?
C20 C19 C21 C21 0.5(6) . . . 2_886 ?
C18 C19 C21 C21 -178.2(4) . . . 2_886 ?
C19 C21 C22 C23 -179.4(4) . . . . ?
C21 C21 C22 C23 1.0(6) 2_886 . . . ?
C19 C21 C22 C24 -0.7(5) . . . . ?
C21 C21 C22 C24 179.7(4) 2_886 . . . ?
C21 C22 C23 C20 -0.8(6) . . . 2_886 ?
C24 C22 C23 C20 -179.4(4) . . . 2_886 ?
C18 N4 C24 O11 -179.5(4) . . . . ?
C16 N4 C24 O11 0.9(5) . . . . ?
C18 N4 C24 C22 0.5(5) . . . . ?
C16 N4 C24 C22 -179.0(3) . . . . ?
C23 C22 C24 O11 -1.9(6) . . . . ?
C21 C22 C24 O11 179.4(4) . . . . ?
C23 C22 C24 N4 178.0(4) . . . . ?
C21 C22 C24 N4 -0.6(5) . . . . ?
C26 N7 C27 O12 179.0(5) . . . . ?
C25 N7 C27 O12 -1.2(8) . . . . ?
C26 N7 C27 C28 -1.4(8) . . . . ?
C25 N7 C27 C28 178.4(5) . . . . ?
C30 N8 C31 O13 174.5(9) . . . . ?
C29 N8 C31 O13 -4.0(11) . . . . ?
C30 N8 C31 C32 -1.0(13) . . . . ?
C29 N8 C31 C32 -179.5(7) . . . . ?
C35 N9 C33 O14 -179(2) . . . . ?
C36 N9 C33 O14 20(4) . . . . ?
C35 N9 C33 C34 -21(4) . . . . ?
C36 N9 C33 C34 178.5(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O12 0.837(19) 1.89(3) 2.685(4) 157(5) 1_655
O9 H9B O13 0.831(19) 1.84(2) 2.666(4) 172(5) .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 987801'
#######################################################################
#
#                 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            'C36 H41 Cu N9 O14'
_chemical_formula_weight         887.32

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   12.355(3)
_cell_length_b                   12.541(3)
_cell_length_c                   14.681(3)
_cell_angle_alpha                91.05(3)
_cell_angle_beta                 102.88(3)
_cell_angle_gamma                117.34(3)
_cell_volume                     1950.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             922
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16364
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         27.53
_reflns_number_total             8609
_reflns_number_gt                7898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0751P)²+3.6591P] 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         8609
_refine_ls_number_parameters     556
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.1755
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.093
_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
Cu1 Cu 0.66818(3) 0.32124(3) 0.24625(3) 0.02711(13) Uani 1 1 d . . .
O1 O 1.2434(2) 0.62873(19) 0.42637(17) 0.0309(5) Uani 1 1 d . . .
O2 O 1.1260(2) 0.9212(2) 0.3756(2) 0.0398(6) Uani 1 1 d . . .
O3 O 0.5776(2) 0.3795(2) 0.3238(2) 0.0378(6) Uani 1 1 d D . .
H3A H 0.609(4) 0.4548(17) 0.333(3) 0.057 Uiso 1 1 d D . .
H3B H 0.4991(19) 0.355(4) 0.309(3) 0.057 Uiso 1 1 d D . .
O4 O 0.7239(2) 0.2446(2) 0.36625(18) 0.0335(5) Uani 1 1 d . . .
O5 O 0.8157(2) 0.2105(3) 0.26833(18) 0.0416(6) Uani 1 1 d . . .
O6 O 0.8183(3) 0.1362(3) 0.4009(2) 0.0433(6) Uani 1 1 d . . .
O7 O 0.6994(3) 0.3239(3) 0.1085(3) 0.0548(8) Uani 1 1 d . . .
O8 O 0.5728(4) 0.3946(4) 0.0977(4) 0.0945(16) Uani 1 1 d . . .
O9 O 0.6041(4) 0.3324(4) -0.0279(2) 0.0790(12) Uani 1 1 d . . .
O10 O 0.1925(2) -0.1388(2) -0.04825(18) 0.0375(6) Uani 1 1 d . . .
O11 O 0.2953(2) -0.2647(2) 0.23007(18) 0.0404(6) Uani 1 1 d . . .
O12 O 0.3280(3) 0.2932(3) 0.2897(3) 0.0521(8) Uani 1 1 d . . .
O13 O 0.6785(3) 0.6202(2) 0.3576(2) 0.0446(7) Uani 1 1 d . . .
O14 O 0.9692(4) 0.7627(5) 0.0808(3) 0.0824(13) Uani 1 1 d . . .
N1 N 1.1859(2) 0.7761(2) 0.40166(19) 0.0258(5) Uani 1 1 d . . .
N2 N 0.8230(2) 0.4818(2) 0.29449(19) 0.0259(5) Uani 1 1 d . . .
N4 N 0.7868(3) 0.1953(2) 0.3450(2) 0.0301(6) Uani 1 1 d . . .
N5 N 0.5270(2) 0.1517(2) 0.19672(19) 0.0277(6) Uani 1 1 d . . .
N6 N 0.2406(2) -0.2044(2) 0.09065(19) 0.0274(6) Uani 1 1 d . . .
N7 N 0.1662(3) 0.2734(4) 0.3447(3) 0.0508(9) Uani 1 1 d . . .
N8 N 0.6956(4) 0.7965(3) 0.3182(4) 0.0709(14) Uani 1 1 d . . .
N9 N 0.8270(7) 0.8244(7) 0.0494(7) 0.146(3) Uani 1 1 d . . .
N10 N 0.6216(3) 0.3505(3) 0.0583(2) 0.0400(7) Uani 1 1 d . . .
C1 C 1.5003(3) 0.7999(3) 0.5040(3) 0.0308(7) Uani 1 1 d . . .
H1 H 1.4794 0.7167 0.4991 0.037 Uiso 1 1 calc R . .
C2 C 1.4080(3) 0.8321(3) 0.4722(2) 0.0255(6) Uani 1 1 d . . .
C3 C 1.2753(3) 0.7364(3) 0.4329(2) 0.0262(6) Uani 1 1 d . . .
C4 C 1.4364(3) 0.9552(3) 0.4797(2) 0.0237(6) Uani 1 1 d . . .
C5 C 1.3435(3) 0.9901(3) 0.4485(2) 0.0270(6) Uani 1 1 d . . .
C6 C 1.3741(3) 1.1108(3) 0.4563(3) 0.0331(7) Uani 1 1 d . . .
H6 H 1.3104 1.1337 0.4349 0.040 Uiso 1 1 calc R . .
C7 C 1.2101(3) 0.8971(3) 0.4059(2) 0.0294(7) Uani 1 1 d . . .
C8 C 0.9977(3) 0.6608(3) 0.2707(2) 0.0306(7) Uani 1 1 d . . .
H8 H 1.0354 0.7147 0.2290 0.037 Uiso 1 1 calc R . .
C9 C 1.0573(3) 0.6820(3) 0.3651(2) 0.0264(6) Uani 1 1 d . . .
C10 C 0.9941(3) 0.6093(3) 0.4252(2) 0.0319(7) Uani 1 1 d . . .
H10 H 1.0307 0.6266 0.4914 0.038 Uiso 1 1 calc R . .
C11 C 0.8767(3) 0.5109(3) 0.3874(2) 0.0314(7) Uani 1 1 d . . .
H11 H 0.8324 0.4620 0.4290 0.038 Uiso 1 1 calc R . .
C12 C 0.8812(3) 0.5588(3) 0.2379(2) 0.0334(7) Uani 1 1 d . . .
H12 H 0.8407 0.5426 0.1723 0.040 Uiso 1 1 calc R . .
C13 C 0.4166(4) 0.1078(3) 0.2191(3) 0.0416(9) Uani 1 1 d . . .
H13 H 0.4040 0.1589 0.2594 0.050 Uiso 1 1 calc R . .
C14 C 0.3200(3) -0.0091(3) 0.1860(3) 0.0412(9) Uani 1 1 d . . .
H14 H 0.2422 -0.0376 0.2027 0.049 Uiso 1 1 calc R . .
C15 C 0.3391(3) -0.0828(3) 0.1285(2) 0.0278(7) Uani 1 1 d . . .
C16 C 0.4535(3) -0.0397(3) 0.1070(2) 0.0288(7) Uani 1 1 d . . .
H16 H 0.4692 -0.0901 0.0686 0.035 Uiso 1 1 calc R . .
C17 C 0.5449(3) 0.0778(3) 0.1423(2) 0.0298(7) Uani 1 1 d . . .
H17 H 0.6238 0.1075 0.1274 0.036 Uiso 1 1 calc R . .
C18 C 0.1703(3) -0.2232(3) -0.0030(2) 0.0295(7) Uani 1 1 d . . .
C19 C 0.0700(3) -0.3492(3) -0.0407(2) 0.0286(7) Uani 1 1 d . . .
C20 C 0.0494(3) -0.4403(3) 0.0177(2) 0.0248(6) Uani 1 1 d . . .
C21 C -0.0024(3) -0.3752(3) -0.1324(2) 0.0342(8) Uani 1 1 d . . .
H21 H 0.0139 -0.3130 -0.1715 0.041 Uiso 1 1 calc R . .
C22 C 0.1002(3) -0.5067(3) 0.1684(2) 0.0345(8) Uani 1 1 d . . .
H22 H 0.1497 -0.4891 0.2318 0.041 Uiso 1 1 calc R . .
C23 C 0.1242(3) -0.4165(3) 0.1116(2) 0.0283(7) Uani 1 1 d . . .
C24 C 0.2269(3) -0.2920(3) 0.1509(2) 0.0293(7) Uani 1 1 d . . .
C25 C 0.3671(5) 0.4470(5) 0.4100(4) 0.0666(14) Uani 1 1 d . . .
H25A H 0.4546 0.4796 0.4064 0.100 Uiso 1 1 calc R . .
H25B H 0.3624 0.4308 0.4744 0.100 Uiso 1 1 calc R . .
H25C H 0.3376 0.5062 0.3930 0.100 Uiso 1 1 calc R . .
C26 C 0.2858(4) 0.3321(4) 0.3432(3) 0.0460(9) Uani 1 1 d . . .
C27 C 0.0826(4) 0.1603(4) 0.2813(4) 0.0635(14) Uani 1 1 d . . .
H27A H 0.1102 0.1637 0.2233 0.095 Uiso 1 1 calc R . .
H27B H -0.0038 0.1486 0.2657 0.095 Uiso 1 1 calc R . .
H27C H 0.0852 0.0926 0.3122 0.095 Uiso 1 1 calc R . .
C28 C 0.1123(5) 0.3146(5) 0.4070(4) 0.0628(13) Uani 1 1 d . . .
H28A H 0.1750 0.3536 0.4677 0.094 Uiso 1 1 calc R . .
H28B H 0.0376 0.2451 0.4172 0.094 Uiso 1 1 calc R . .
H28C H 0.0881 0.3730 0.3782 0.094 Uiso 1 1 calc R . .
C29 C 0.5082(6) 0.6115(5) 0.2341(4) 0.087(2) Uani 1 1 d . . .
H29A H 0.4740 0.5237 0.2332 0.130 Uiso 1 1 calc R . .
H29B H 0.5192 0.6325 0.1716 0.130 Uiso 1 1 calc R . .
H29C H 0.4496 0.6363 0.2504 0.130 Uiso 1 1 calc R . .
C30 C 0.6346(4) 0.6764(4) 0.3068(3) 0.0502(10) Uani 1 1 d . . .
C31 C 0.8179(5) 0.8616(4) 0.3895(5) 0.0717(16) Uani 1 1 d . . .
H31A H 0.8112 0.8267 0.4485 0.108 Uiso 1 1 calc R . .
H31B H 0.8407 0.9475 0.4008 0.108 Uiso 1 1 calc R . .
H31C H 0.8831 0.8540 0.3666 0.108 Uiso 1 1 calc R . .
C32 C 0.6433(8) 0.8710(6) 0.2676(7) 0.137(4) Uani 1 1 d . . .
H32A H 0.5715 0.8196 0.2144 0.205 Uiso 1 1 calc R . .
H32B H 0.7087 0.9357 0.2442 0.205 Uiso 1 1 calc R . .
H32C H 0.6151 0.9069 0.3110 0.205 Uiso 1 1 calc R . .
C33 C 0.7572(7) 0.6376(6) -0.0302(6) 0.091(2) Uani 1 1 d . . .
H33A H 0.6825 0.6007 -0.0055 0.136 Uiso 1 1 calc R . .
H33B H 0.7884 0.5794 -0.0359 0.136 Uiso 1 1 calc R . .
H33C H 0.7347 0.6604 -0.0923 0.136 Uiso 1 1 calc R . .
C34 C 0.8567(8) 0.7470(7) 0.0350(5) 0.089(2) Uani 1 1 d . . .
C35 C 0.9377(14) 0.9407(13) 0.1089(15) 0.345(13) Uani 1 1 d U . .
H35A H 0.9683 0.9227 0.1711 0.517 Uiso 1 1 calc R . .
H35B H 0.9097 1.0011 0.1163 0.517 Uiso 1 1 calc R . .
H35C H 1.0061 0.9728 0.0772 0.517 Uiso 1 1 calc R . .
C36 C 0.7107(10) 0.8253(9) 0.0033(12) 0.261(11) Uani 1 1 d . . .
H36A H 0.7091 0.8373 -0.0627 0.392 Uiso 1 1 calc R . .
H36B H 0.7059 0.8914 0.0357 0.392 Uiso 1 1 calc R . .
H36C H 0.6385 0.7478 0.0057 0.392 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.005(3) . ?
Cu1 N5 2.016(3) . ?
Cu1 O3 2.092(3) . ?
Cu1 O7 2.139(4) . ?
Cu1 O4 2.152(3) . ?
Cu1 O8 2.629(6) . ?
Cu1 O5 2.727(3) . ?
O1 C3 1.216(4) . ?
O2 C7 1.207(4) . ?
O3 H3A 0.835(19) . ?
O3 H3B 0.844(19) . ?
O4 N4 1.275(4) . ?
O5 N4 1.247(4) . ?
O6 N4 1.233(4) . ?
O7 N10 1.251(4) . ?
O8 N10 1.207(5) . ?
O9 N10 1.234(5) . ?
O10 C18 1.215(4) . ?
O11 C24 1.210(4) . ?
O12 C26 1.236(5) . ?
O13 C30 1.240(5) . ?
O14 C34 1.323(9) . ?
N1 C3 1.402(4) . ?
N1 C7 1.403(4) . ?
N1 C9 1.442(4) . ?
N2 C11 1.339(4) . ?
N2 C12 1.341(4) . ?
N5 C17 1.336(4) . ?
N5 C13 1.337(4) . ?
N6 C24 1.397(4) . ?
N6 C18 1.403(4) . ?
N6 C15 1.442(4) . ?
N7 C26 1.320(5) . ?
N7 C28 1.455(6) . ?
N7 C27 1.457(6) . ?
N8 C30 1.325(5) . ?
N8 C31 1.475(6) . ?
N8 C32 1.487(7) . ?
N9 C34 1.215(9) . ?
N9 C36 1.450(9) . ?
N9 C35 1.533(13) . ?
C1 C2 1.370(5) . ?
C1 C6 1.407(4) 2_876 ?
C1 H1 0.9500 . ?
C2 C4 1.413(4) . ?
C2 C3 1.485(4) . ?
C4 C5 1.397(4) . ?
C4 C4 1.423(5) 2_876 ?
C5 C6 1.377(5) . ?
C5 C7 1.489(4) . ?
C6 C1 1.407(4) 2_876 ?
C6 H6 0.9500 . ?
C8 C9 1.372(5) . ?
C8 C12 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.484(4) . ?
C19 C21 1.377(5) . ?
C19 C20 1.405(4) . ?
C20 C23 1.416(4) . ?
C20 C20 1.418(6) 2_545 ?
C21 C22 1.405(5) 2_545 ?
C21 H21 0.9500 . ?
C22 C23 1.379(5) . ?
C22 C21 1.405(5) 2_545 ?
C22 H22 0.9500 . ?
C23 C24 1.484(4) . ?
C25 C26 1.493(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.516(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.479(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

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 Cu1 N5 173.02(11) . . ?
N2 Cu1 O3 87.67(11) . . ?
N5 Cu1 O3 98.48(11) . . ?
N2 Cu1 O7 91.84(12) . . ?
N5 Cu1 O7 85.64(12) . . ?
O3 Cu1 O7 139.43(11) . . ?
N2 Cu1 O4 91.00(11) . . ?
N5 Cu1 O4 85.83(11) . . ?
O3 Cu1 O4 89.12(11) . . ?
O7 Cu1 O4 131.44(11) . . ?
N2 Cu1 O8 95.22(13) . . ?
N5 Cu1 O8 88.28(13) . . ?
O3 Cu1 O8 88.52(12) . . ?
O7 Cu1 O8 51.11(12) . . ?
O4 Cu1 O8 173.25(11) . . ?
N2 Cu1 O5 89.65(10) . . ?
N5 Cu1 O5 83.52(10) . . ?
O3 Cu1 O5 140.02(10) . . ?
O7 Cu1 O5 80.51(10) . . ?
O4 Cu1 O5 51.04(9) . . ?
O8 Cu1 O5 131.43(10) . . ?
Cu1 O3 H3A 113(3) . . ?
Cu1 O3 H3B 124(3) . . ?
H3A O3 H3B 103(4) . . ?
N4 O4 Cu1 108.6(2) . . ?
N4 O5 Cu1 81.67(19) . . ?
N10 O7 Cu1 105.8(3) . . ?
N10 O8 Cu1 83.1(3) . . ?
C3 N1 C7 126.0(2) . . ?
C3 N1 C9 115.8(3) . . ?
C7 N1 C9 118.2(3) . . ?
C11 N2 C12 117.7(3) . . ?
C11 N2 Cu1 118.8(2) . . ?
C12 N2 Cu1 123.3(2) . . ?
O6 N4 O5 122.4(3) . . ?
O6 N4 O4 119.3(3) . . ?
O5 N4 O4 118.3(3) . . ?
C17 N5 C13 118.1(3) . . ?
C17 N5 Cu1 119.3(2) . . ?
C13 N5 Cu1 122.5(2) . . ?
C24 N6 C18 126.7(3) . . ?
C24 N6 C15 116.3(3) . . ?
C18 N6 C15 117.0(3) . . ?
C26 N7 C28 123.7(4) . . ?
C26 N7 C27 118.7(4) . . ?
C28 N7 C27 117.6(4) . . ?
C30 N8 C31 119.2(4) . . ?
C30 N8 C32 123.5(5) . . ?
C31 N8 C32 117.2(4) . . ?
C34 N9 C36 127.1(9) . . ?
C34 N9 C35 112.7(8) . . ?
C36 N9 C35 119.1(8) . . ?
O8 N10 O9 125.4(5) . . ?
O8 N10 O7 117.7(4) . . ?
O9 N10 O7 116.8(4) . . ?
C2 C1 C6 120.5(3) . 2_876 ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 2_876 . ?
C1 C2 C4 120.8(3) . . ?
C1 C2 C3 119.7(3) . . ?
C4 C2 C3 119.5(3) . . ?
O1 C3 N1 120.4(3) . . ?
O1 C3 C2 123.1(3) . . ?
N1 C3 C2 116.5(3) . . ?
C5 C4 C2 121.8(3) . . ?
C5 C4 C4 119.9(4) . 2_876 ?
C2 C4 C4 118.3(4) . 2_876 ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C7 119.1(3) . . ?
C4 C5 C7 120.4(3) . . ?
C5 C6 C1 120.0(3) . 2_876 ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 2_876 . ?
O2 C7 N1 120.5(3) . . ?
O2 C7 C5 123.7(3) . . ?
N1 C7 C5 115.8(3) . . ?
C9 C8 C12 118.3(3) . . ?
C9 C8 H8 120.8 . . ?
C12 C8 H8 120.8 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 N1 121.1(3) . . ?
C10 C9 N1 119.6(3) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 122.5(3) . . ?
N2 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N2 C12 C8 122.9(3) . . ?
N2 C12 H12 118.5 . . ?
C8 C12 H12 118.5 . . ?
N5 C13 C14 122.6(3) . . ?
N5 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 N6 120.6(3) . . ?
C16 C15 N6 120.0(3) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
N5 C17 C16 122.6(3) . . ?
N5 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
O10 C18 N6 120.2(3) . . ?
O10 C18 C19 123.7(3) . . ?
N6 C18 C19 116.1(3) . . ?
C21 C19 C20 120.8(3) . . ?
C21 C19 C18 119.6(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 C23 121.9(3) . . ?
C19 C20 C20 119.3(4) . 2_545 ?
C23 C20 C20 118.8(4) . 2_545 ?
C19 C21 C22 120.4(3) . 2_545 ?
C19 C21 H21 119.8 . . ?
C22 C21 H21 119.8 2_545 . ?
C23 C22 C21 119.8(3) . 2_545 ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 2_545 . ?
C22 C23 C20 120.9(3) . . ?
C22 C23 C24 119.2(3) . . ?
C20 C23 C24 119.9(3) . . ?
O11 C24 N6 120.4(3) . . ?
O11 C24 C23 123.8(3) . . ?
N6 C24 C23 115.7(3) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 C26 N7 121.6(4) . . ?
O12 C26 C25 122.1(4) . . ?
N7 C26 C25 116.3(4) . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C30 N8 120.0(4) . . ?
O13 C30 C29 121.7(4) . . ?
N8 C30 C29 118.2(4) . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C34 O14 119.3(8) . . ?
N9 C34 C33 115.1(8) . . ?
O14 C34 C33 125.5(6) . . ?
N9 C35 H35A 109.5 . . ?
N9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N9 C36 H36A 109.5 . . ?
N9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
N2 Cu1 O4 N4 -92.6(2) . . . . ?
N5 Cu1 O4 N4 81.1(2) . . . . ?
O3 Cu1 O4 N4 179.7(2) . . . . ?
O7 Cu1 O4 N4 0.7(2) . . . . ?
O8 Cu1 O4 N4 110.2(9) . . . . ?
O5 Cu1 O4 N4 -3.90(17) . . . . ?
N2 Cu1 O5 N4 95.40(19) . . . . ?
N5 Cu1 O5 N4 -86.04(19) . . . . ?
O3 Cu1 O5 N4 9.4(2) . . . . ?
O7 Cu1 O5 N4 -172.7(2) . . . . ?
O4 Cu1 O5 N4 3.82(17) . . . . ?
O8 Cu1 O5 N4 -167.95(19) . . . . ?
N2 Cu1 O7 N10 -104.0(2) . . . . ?
N5 Cu1 O7 N10 82.6(2) . . . . ?
O3 Cu1 O7 N10 -15.4(3) . . . . ?
O4 Cu1 O7 N10 163.1(2) . . . . ?
O8 Cu1 O7 N10 -8.7(2) . . . . ?
O5 Cu1 O7 N10 166.7(2) . . . . ?
N2 Cu1 O8 N10 96.9(3) . . . . ?
N5 Cu1 O8 N10 -77.0(3) . . . . ?
O3 Cu1 O8 N10 -175.5(3) . . . . ?
O7 Cu1 O8 N10 8.8(2) . . . . ?
O4 Cu1 O8 N10 -106.0(9) . . . . ?
O5 Cu1 O8 N10 2.8(3) . . . . ?
N5 Cu1 N2 C11 -89.4(9) . . . . ?
O3 Cu1 N2 C11 62.5(3) . . . . ?
O7 Cu1 N2 C11 -158.1(3) . . . . ?
O4 Cu1 N2 C11 -26.6(3) . . . . ?
O8 Cu1 N2 C11 150.8(3) . . . . ?
O5 Cu1 N2 C11 -77.6(3) . . . . ?
N5 Cu1 N2 C12 85.7(10) . . . . ?
O3 Cu1 N2 C12 -122.4(3) . . . . ?
O7 Cu1 N2 C12 17.0(3) . . . . ?
O4 Cu1 N2 C12 148.6(3) . . . . ?
O8 Cu1 N2 C12 -34.1(3) . . . . ?
O5 Cu1 N2 C12 97.5(3) . . . . ?
Cu1 O5 N4 O6 175.3(3) . . . . ?
Cu1 O5 N4 O4 -5.7(2) . . . . ?
Cu1 O4 N4 O6 -173.4(2) . . . . ?
Cu1 O4 N4 O5 7.6(3) . . . . ?
N2 Cu1 N5 C17 -27.5(10) . . . . ?
O3 Cu1 N5 C17 -179.1(3) . . . . ?
O7 Cu1 N5 C17 41.6(3) . . . . ?
O4 Cu1 N5 C17 -90.6(3) . . . . ?
O8 Cu1 N5 C17 92.7(3) . . . . ?
O5 Cu1 N5 C17 -39.3(3) . . . . ?
N2 Cu1 N5 C13 149.9(8) . . . . ?
O3 Cu1 N5 C13 -1.7(3) . . . . ?
O7 Cu1 N5 C13 -141.1(3) . . . . ?
O4 Cu1 N5 C13 86.8(3) . . . . ?
O8 Cu1 N5 C13 -90.0(3) . . . . ?
O5 Cu1 N5 C13 138.0(3) . . . . ?
Cu1 O8 N10 O9 169.0(4) . . . . ?
Cu1 O8 N10 O7 -13.3(3) . . . . ?
Cu1 O7 N10 O8 16.9(4) . . . . ?
Cu1 O7 N10 O9 -165.2(3) . . . . ?
C6 C1 C2 C4 -0.8(5) 2_876 . . . ?
C6 C1 C2 C3 -178.3(3) 2_876 . . . ?
C7 N1 C3 O1 179.4(3) . . . . ?
C9 N1 C3 O1 1.6(5) . . . . ?
C7 N1 C3 C2 -1.3(5) . . . . ?
C9 N1 C3 C2 -179.1(3) . . . . ?
C1 C2 C3 O1 -0.7(5) . . . . ?
C4 C2 C3 O1 -178.2(3) . . . . ?
C1 C2 C3 N1 -179.9(3) . . . . ?
C4 C2 C3 N1 2.5(4) . . . . ?
C1 C2 C4 C5 -179.5(3) . . . . ?
C3 C2 C4 C5 -2.0(5) . . . . ?
C1 C2 C4 C4 0.6(6) . . . 2_876 ?
C3 C2 C4 C4 178.1(3) . . . 2_876 ?
C2 C4 C5 C6 -179.7(3) . . . . ?
C4 C4 C5 C6 0.2(6) 2_876 . . . ?
C2 C4 C5 C7 0.1(5) . . . . ?
C4 C4 C5 C7 -180.0(4) 2_876 . . . ?
C4 C5 C6 C1 0.0(5) . . . 2_876 ?
C7 C5 C6 C1 -179.8(3) . . . 2_876 ?
C3 N1 C7 O2 178.8(3) . . . . ?
C9 N1 C7 O2 -3.4(5) . . . . ?
C3 N1 C7 C5 -0.5(5) . . . . ?
C9 N1 C7 C5 177.2(3) . . . . ?
C6 C5 C7 O2 1.6(6) . . . . ?
C4 C5 C7 O2 -178.2(3) . . . . ?
C6 C5 C7 N1 -179.0(3) . . . . ?
C4 C5 C7 N1 1.1(5) . . . . ?
C12 C8 C9 C10 -6.9(5) . . . . ?
C12 C8 C9 N1 171.0(3) . . . . ?
C3 N1 C9 C8 -110.1(4) . . . . ?
C7 N1 C9 C8 71.9(4) . . . . ?
C3 N1 C9 C10 67.7(4) . . . . ?
C7 N1 C9 C10 -110.2(4) . . . . ?
C8 C9 C10 C11 5.5(5) . . . . ?
N1 C9 C10 C11 -172.5(3) . . . . ?
C12 N2 C11 C10 -6.6(5) . . . . ?
Cu1 N2 C11 C10 168.9(3) . . . . ?
C9 C10 C11 N2 1.5(6) . . . . ?
C11 N2 C12 C8 5.0(5) . . . . ?
Cu1 N2 C12 C8 -170.3(3) . . . . ?
C9 C8 C12 N2 1.7(6) . . . . ?
C17 N5 C13 C14 -1.9(6) . . . . ?
Cu1 N5 C13 C14 -179.3(3) . . . . ?
N5 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C16 1.3(6) . . . . ?
C13 C14 C15 N6 -178.8(4) . . . . ?
C24 N6 C15 C14 -80.8(4) . . . . ?
C18 N6 C15 C14 100.4(4) . . . . ?
C24 N6 C15 C16 99.2(4) . . . . ?
C18 N6 C15 C16 -79.6(4) . . . . ?
C14 C15 C16 C17 -1.6(5) . . . . ?
N6 C15 C16 C17 178.5(3) . . . . ?
C13 N5 C17 C16 1.6(5) . . . . ?
Cu1 N5 C17 C16 179.1(3) . . . . ?
C15 C16 C17 N5 0.1(5) . . . . ?
C24 N6 C18 O10 -179.5(3) . . . . ?
C15 N6 C18 O10 -0.8(5) . . . . ?
C24 N6 C18 C19 0.9(5) . . . . ?
C15 N6 C18 C19 179.6(3) . . . . ?
O10 C18 C19 C21 1.0(6) . . . . ?
N6 C18 C19 C21 -179.4(3) . . . . ?
O10 C18 C19 C20 -178.4(3) . . . . ?
N6 C18 C19 C20 1.1(5) . . . . ?
C21 C19 C20 C23 178.6(3) . . . . ?
C18 C19 C20 C23 -1.9(5) . . . . ?
C21 C19 C20 C20 -1.5(6) . . . 2_545 ?
C18 C19 C20 C20 177.9(4) . . . 2_545 ?
C20 C19 C21 C22 1.3(6) . . . 2_545 ?
C18 C19 C21 C22 -178.1(3) . . . 2_545 ?
C21 C22 C23 C20 1.7(6) 2_545 . . . ?
C21 C22 C23 C24 179.3(3) 2_545 . . . ?
C19 C20 C23 C22 178.4(3) . . . . ?
C20 C20 C23 C22 -1.5(6) 2_545 . . . ?
C19 C20 C23 C24 0.8(5) . . . . ?
C20 C20 C23 C24 -179.1(4) 2_545 . . . ?
C18 N6 C24 O11 178.6(3) . . . . ?
C15 N6 C24 O11 -0.1(5) . . . . ?
C18 N6 C24 C23 -2.0(5) . . . . ?
C15 N6 C24 C23 179.3(3) . . . . ?
C22 C23 C24 O11 2.8(6) . . . . ?
C20 C23 C24 O11 -179.5(4) . . . . ?
C22 C23 C24 N6 -176.5(3) . . . . ?
C20 C23 C24 N6 1.1(5) . . . . ?
C28 N7 C26 O12 179.3(4) . . . . ?
C27 N7 C26 O12 -0.1(7) . . . . ?
C28 N7 C26 C25 -0.3(7) . . . . ?
C27 N7 C26 C25 -179.7(5) . . . . ?
C31 N8 C30 O13 2.1(8) . . . . ?
C32 N8 C30 O13 -173.1(7) . . . . ?
C31 N8 C30 C29 179.1(6) . . . . ?
C32 N8 C30 C29 3.8(10) . . . . ?
C36 N9 C34 O14 177.3(12) . . . . ?
C35 N9 C34 O14 9.5(15) . . . . ?
C36 N9 C34 C33 -6.1(17) . . . . ?
C35 N9 C34 C33 -173.9(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 1008404'
#######################################################################
#
#                 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            'C32 H32 Co N8 O13'
_chemical_formula_weight         795.59

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'
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'
H H 0.0000 0.0000 '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                   12.280(3)
_cell_length_b                   12.491(3)
_cell_length_c                   14.649(3)
_cell_angle_alpha                91.44(3)
_cell_angle_beta                 102.46(3)
_cell_angle_gamma                115.88(3)
_cell_volume                     1955.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      93(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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16627
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.55
_reflns_number_total             8654
_reflns_number_gt                7360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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)+(0.0634P)²+2.3828P] 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         8654
_refine_ls_number_parameters     499
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82744(4) 0.18131(4) 0.25451(3) 0.02136(13) Uani 1 1 d . . .
O1 O 0.2478(2) -0.13247(19) 0.07611(17) 0.0301(5) Uani 1 1 d . . .
O2 O 0.3737(2) -0.4232(2) 0.1185(2) 0.0389(6) Uani 1 1 d . . .
O3 O 0.6802(2) 0.3623(2) 0.10900(18) 0.0389(6) Uani 1 1 d . . .
O4 O 0.7821(2) 0.2567(2) 0.12671(17) 0.0302(5) Uani 1 1 d . . .
O5 O 0.6957(2) 0.2745(2) 0.23488(16) 0.0322(5) Uani 1 1 d . . .
O6 O 0.9188(2) 0.1221(2) 0.18111(18) 0.0298(5) Uani 1 1 d D . .
H6A H 0.9976(18) 0.148(3) 0.191(3) 0.045 Uiso 1 1 d D . .
H6B H 0.891(3) 0.0484(17) 0.169(3) 0.045 Uiso 1 1 d D . .
O7 O 0.7919(2) 0.1837(2) 0.39275(17) 0.0304(5) Uani 1 1 d . . .
O8 O 0.9189(3) 0.1132(3) 0.3810(2) 0.0438(7) Uani 1 1 d . . .
O9 O 0.8937(3) 0.1506(3) 0.52020(19) 0.0520(8) Uani 1 1 d . . .
O10 O 1.2009(2) 0.7721(2) 0.27475(17) 0.0380(6) Uani 1 1 d . . .
O11 O 1.3166(2) 0.6407(2) 0.54690(17) 0.0324(5) Uani 1 1 d . . .
O12 O 0.1681(2) 0.2106(2) 0.2096(2) 0.0410(6) Uani 1 1 d . . .
O13 O 0.8252(2) 0.8842(2) 0.14224(18) 0.0360(6) Uani 1 1 d . . .
N1 N 0.3094(2) -0.2785(2) 0.09713(19) 0.0238(5) Uani 1 1 d . . .
N2 N 0.6677(2) 0.0121(2) 0.20424(19) 0.0232(5) Uani 1 1 d . . .
N3 N 0.7181(3) 0.3001(2) 0.1562(2) 0.0278(6) Uani 1 1 d . . .
N4 N 0.8697(3) 0.1486(3) 0.4343(2) 0.0317(6) Uani 1 1 d . . .
N5 N 0.9754(2) 0.3598(2) 0.30507(18) 0.0235(5) Uani 1 1 d . . .
N6 N 1.2605(2) 0.7102(2) 0.41170(18) 0.0236(5) Uani 1 1 d . . .
N7 N 0.3334(3) 0.2274(3) 0.1591(2) 0.0394(7) Uani 1 1 d . . .
N8 N 0.8056(4) 0.7073(3) 0.1811(3) 0.0758(15) Uani 1 1 d . . .
C1 C 0.1295(3) -0.6099(3) 0.0401(3) 0.0334(8) Uani 1 1 d . . .
H1 H 0.1943 -0.6327 0.0603 0.040 Uiso 1 1 calc R . .
C2 C 0.1571(3) -0.4902(3) 0.0499(2) 0.0266(7) Uani 1 1 d . . .
C3 C 0.0623(3) -0.4552(3) 0.0197(2) 0.0232(6) Uani 1 1 d . . .
C4 C 0.0882(3) -0.3334(3) 0.0292(2) 0.0232(6) Uani 1 1 d . . .
C5 C -0.0058(3) -0.3008(3) -0.0005(3) 0.0312(7) Uani 1 1 d . . .
H5 H 0.0124 -0.2185 0.0055 0.037 Uiso 1 1 calc R . .
C6 C 0.2179(3) -0.2389(3) 0.0685(2) 0.0247(6) Uani 1 1 d . . .
C7 C 0.2880(3) -0.3985(3) 0.0911(2) 0.0255(6) Uani 1 1 d . . .
C8 C 0.4365(3) -0.1850(3) 0.1341(2) 0.0246(6) Uani 1 1 d . . .
C9 C 0.4937(3) -0.1638(3) 0.2280(2) 0.0298(7) Uani 1 1 d . . .
H9 H 0.4559 -0.2161 0.2701 0.036 Uiso 1 1 calc R . .
C10 C 0.4986(3) -0.1140(3) 0.0739(2) 0.0315(7) Uani 1 1 d . . .
H10 H 0.4626 -0.1308 0.0077 0.038 Uiso 1 1 calc R . .
C11 C 0.6147(3) -0.0174(3) 0.1115(2) 0.0294(7) Uani 1 1 d . . .
H11 H 0.6587 0.0301 0.0696 0.035 Uiso 1 1 calc R . .
C12 C 0.6088(3) -0.0637(3) 0.2602(2) 0.0304(7) Uani 1 1 d . . .
H12 H 0.6480 -0.0481 0.3258 0.037 Uiso 1 1 calc R . .
C13 C 1.0852(3) 0.4015(3) 0.2821(3) 0.0326(8) Uani 1 1 d . . .
H13 H 1.0974 0.3504 0.2406 0.039 Uiso 1 1 calc R . .
C14 C 0.9587(3) 0.4345(3) 0.3612(2) 0.0243(6) Uani 1 1 d . . .
H14 H 0.8809 0.4064 0.3774 0.029 Uiso 1 1 calc R . .
C15 C 1.0492(3) 0.5505(3) 0.3968(2) 0.0242(6) Uani 1 1 d . . .
H15 H 1.0334 0.6014 0.4357 0.029 Uiso 1 1 calc R . .
C16 C 1.1818(3) 0.5155(3) 0.3159(3) 0.0341(8) Uani 1 1 d . . .
H16 H 1.2591 0.5416 0.2992 0.041 Uiso 1 1 calc R . .
C17 C 1.1627(3) 0.5902(3) 0.3745(2) 0.0234(6) Uani 1 1 d . . .
C18 C 1.3354(3) 0.7257(3) 0.5032(2) 0.0237(6) Uani 1 1 d . . .
C19 C 1.2714(3) 0.7979(3) 0.3529(2) 0.0286(7) Uani 1 1 d . . .
C20 C 1.3937(3) 1.0108(3) 0.3355(3) 0.0357(8) Uani 1 1 d . . .
H20 H 1.3411 0.9951 0.2738 0.043 Uiso 1 1 calc R . .
C21 C 1.3739(3) 0.9200(3) 0.3909(2) 0.0263(7) Uani 1 1 d . . .
C22 C 1.4513(3) 0.9415(3) 0.4822(2) 0.0223(6) Uani 1 1 d . . .
C23 C 1.4346(3) 0.8494(3) 0.5398(2) 0.0246(6) Uani 1 1 d . . .
C24 C 1.5091(3) 0.8739(3) 0.6301(2) 0.0335(8) Uani 1 1 d . . .
H24 H 1.4944 0.8121 0.6693 0.040 Uiso 1 1 calc R . .
C25 C 0.3891(4) 0.1832(5) 0.0981(3) 0.0580(13) Uani 1 1 d . . .
H25A H 0.4347 0.1442 0.1347 0.087 Uiso 1 1 calc R . .
H25B H 0.4469 0.2506 0.0727 0.087 Uiso 1 1 calc R . .
H25C H 0.3229 0.1251 0.0459 0.087 Uiso 1 1 calc R . .
C26 C 0.4142(4) 0.3393(4) 0.2212(3) 0.0492(10) Uani 1 1 d . . .
H26A H 0.4105 0.4063 0.1896 0.074 Uiso 1 1 calc R . .
H26B H 0.5004 0.3500 0.2368 0.074 Uiso 1 1 calc R . .
H26C H 0.3863 0.3372 0.2793 0.074 Uiso 1 1 calc R . .
C27 C 0.2125(3) 0.1708(3) 0.1577(3) 0.0341(8) Uani 1 1 d . . .
C28 C 0.1324(4) 0.0589(4) 0.0902(3) 0.0499(11) Uani 1 1 d . . .
H28A H 0.0461 0.0269 0.0959 0.075 Uiso 1 1 calc R . .
H28B H 0.1633 -0.0007 0.1046 0.075 Uiso 1 1 calc R . .
H28C H 0.1350 0.0766 0.0257 0.075 Uiso 1 1 calc R . .
C29 C 0.6830(5) 0.6446(4) 0.1110(5) 0.0780(19) Uani 1 1 d . . .
H29A H 0.6176 0.6472 0.1379 0.117 Uiso 1 1 calc R . .
H29B H 0.6644 0.5608 0.0946 0.117 Uiso 1 1 calc R . .
H29C H 0.6860 0.6844 0.0541 0.117 Uiso 1 1 calc R . .
C30 C 0.8578(7) 0.6321(5) 0.2300(7) 0.164(5) Uani 1 1 d . . .
H30A H 0.9479 0.6805 0.2568 0.245 Uiso 1 1 calc R . .
H30B H 0.8433 0.5650 0.1849 0.245 Uiso 1 1 calc R . .
H30C H 0.8169 0.6007 0.2806 0.245 Uiso 1 1 calc R . .
C31 C 0.8666(4) 0.8265(3) 0.1933(3) 0.0421(9) Uani 1 1 d . . .
C32 C 0.9901(5) 0.8888(4) 0.2666(4) 0.0650(15) Uani 1 1 d . . .
H32A H 1.0504 0.8654 0.2497 0.097 Uiso 1 1 calc R . .
H32B H 0.9782 0.8655 0.3284 0.097 Uiso 1 1 calc R . .
H32C H 1.0218 0.9760 0.2692 0.097 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.042(2) . ?
Co1 N2 2.130(3) . ?
Co1 N5 2.150(3) . ?
Co1 O7 2.164(2) . ?
Co1 O4 2.191(2) . ?
Co1 O8 2.331(3) . ?
Co1 O5 2.348(3) . ?
O1 C6 1.210(4) . ?
O2 C7 1.213(4) . ?
O3 N3 1.226(4) . ?
O4 N3 1.266(4) . ?
O5 N3 1.259(4) . ?
O6 H6A 0.851(18) . ?
O6 H6B 0.828(18) . ?
O7 N4 1.266(4) . ?
O8 N4 1.262(4) . ?
O9 N4 1.226(4) . ?
O10 C19 1.214(4) . ?
O11 C18 1.214(4) . ?
O12 C27 1.233(4) . ?
O13 C31 1.233(4) . ?
N1 C7 1.401(4) . ?
N1 C6 1.405(4) . ?
N1 C8 1.451(4) . ?
N2 C11 1.338(4) . ?
N2 C12 1.338(4) . ?
N5 C14 1.336(4) . ?
N5 C13 1.340(4) . ?
N6 C19 1.389(4) . ?
N6 C18 1.407(4) . ?
N6 C17 1.446(4) . ?
N7 C27 1.332(5) . ?
N7 C26 1.450(5) . ?
N7 C25 1.463(5) . ?
N8 C31 1.328(5) . ?
N8 C30 1.473(7) . ?
N8 C29 1.482(6) . ?
C1 C2 1.377(4) . ?
C1 C5 1.413(5) 2_545 ?
C1 H1 0.9500 . ?
C2 C3 1.404(4) . ?
C2 C7 1.483(4) . ?
C3 C4 1.409(4) . ?
C3 C3 1.421(6) 2_545 ?
C4 C5 1.374(4) . ?
C4 C6 1.480(4) . ?
C5 C1 1.413(5) 2_545 ?
C5 H5 0.9500 . ?
C8 C9 1.363(5) . ?
C8 C10 1.374(5) . ?
C9 C12 1.386(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.384(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(4) . ?
C14 H14 0.9500 . ?
C15 C17 1.378(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C18 C23 1.481(4) . ?
C19 C21 1.483(4) . ?
C20 C21 1.376(5) . ?
C20 C24 1.399(5) 2_876 ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C22 C23 1.413(4) . ?
C22 C22 1.415(6) 2_876 ?
C23 C24 1.376(5) . ?
C24 C20 1.399(5) 2_876 ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.486(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.511(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
O6 Co1 N2 87.24(10) . . ?
O6 Co1 N5 97.83(10) . . ?
N2 Co1 N5 174.07(10) . . ?
O6 Co1 O7 140.29(10) . . ?
N2 Co1 O7 92.25(10) . . ?
N5 Co1 O7 85.83(10) . . ?
O6 Co1 O4 85.33(10) . . ?
N2 Co1 O4 92.34(10) . . ?
N5 Co1 O4 85.04(10) . . ?
O7 Co1 O4 134.32(9) . . ?
O6 Co1 O8 83.96(10) . . ?
N2 Co1 O8 94.81(11) . . ?
N5 Co1 O8 88.81(11) . . ?
O7 Co1 O8 56.49(9) . . ?
O4 Co1 O8 166.81(9) . . ?
O6 Co1 O5 141.26(10) . . ?
N2 Co1 O5 89.36(9) . . ?
N5 Co1 O5 84.76(10) . . ?
O7 Co1 O5 78.38(9) . . ?
O4 Co1 O5 56.26(9) . . ?
O8 Co1 O5 134.77(9) . . ?
N3 O4 Co1 97.10(19) . . ?
N3 O5 Co1 89.91(18) . . ?
Co1 O6 H6A 127(3) . . ?
Co1 O6 H6B 117(3) . . ?
H6A O6 H6B 104(3) . . ?
N4 O7 Co1 97.7(2) . . ?
N4 O8 Co1 90.0(2) . . ?
C7 N1 C6 125.7(3) . . ?
C7 N1 C8 118.5(3) . . ?
C6 N1 C8 115.8(2) . . ?
C11 N2 C12 116.6(3) . . ?
C11 N2 Co1 119.0(2) . . ?
C12 N2 Co1 124.1(2) . . ?
O3 N3 O5 123.1(3) . . ?
O3 N3 O4 120.6(3) . . ?
O5 N3 O4 116.3(3) . . ?
O9 N4 O8 124.0(3) . . ?
O9 N4 O7 121.0(3) . . ?
O8 N4 O7 115.0(3) . . ?
C14 N5 C13 117.5(3) . . ?
C14 N5 Co1 119.7(2) . . ?
C13 N5 Co1 122.8(2) . . ?
C19 N6 C18 126.8(3) . . ?
C19 N6 C17 116.5(3) . . ?
C18 N6 C17 116.7(3) . . ?
C27 N7 C26 119.6(3) . . ?
C27 N7 C25 122.7(3) . . ?
C26 N7 C25 117.7(3) . . ?
C31 N8 C30 122.9(4) . . ?
C31 N8 C29 119.8(4) . . ?
C30 N8 C29 117.2(4) . . ?
C2 C1 C5 120.7(3) . 2_545 ?
C2 C1 H1 119.6 . . ?
C5 C1 H1 119.6 2_545 . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 C7 119.5(3) . . ?
C3 C2 C7 120.3(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 C3 119.3(4) . 2_545 ?
C4 C3 C3 119.5(4) . 2_545 ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C6 119.4(3) . . ?
C3 C4 C6 120.1(3) . . ?
C4 C5 C1 119.9(3) . 2_545 ?
C4 C5 H5 120.1 . . ?
C1 C5 H5 120.1 2_545 . ?
O1 C6 N1 119.8(3) . . ?
O1 C6 C4 123.8(3) . . ?
N1 C6 C4 116.4(3) . . ?
O2 C7 N1 120.4(3) . . ?
O2 C7 C2 123.3(3) . . ?
N1 C7 C2 116.3(3) . . ?
C9 C8 C10 119.5(3) . . ?
C9 C8 N1 121.2(3) . . ?
C10 C8 N1 119.3(3) . . ?
C8 C9 C12 118.1(3) . . ?
C8 C9 H9 121.0 . . ?
C12 C9 H9 121.0 . . ?
C8 C10 C11 118.7(3) . . ?
C8 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 123.0(3) . . ?
N2 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
N2 C12 C9 123.8(3) . . ?
N2 C12 H12 118.1 . . ?
C9 C12 H12 118.1 . . ?
N5 C13 C16 123.1(3) . . ?
N5 C13 H13 118.4 . . ?
C16 C13 H13 118.4 . . ?
N5 C14 C15 123.3(3) . . ?
N5 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C17 C15 C14 118.2(3) . . ?
C17 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C13 118.2(3) . . ?
C17 C16 H16 120.9 . . ?
C13 C16 H16 120.9 . . ?
C15 C17 C16 119.6(3) . . ?
C15 C17 N6 119.9(3) . . ?
C16 C17 N6 120.4(3) . . ?
O11 C18 N6 120.1(3) . . ?
O11 C18 C23 124.2(3) . . ?
N6 C18 C23 115.7(3) . . ?
O10 C19 N6 120.1(3) . . ?
O10 C19 C21 123.8(3) . . ?
N6 C19 C21 116.0(3) . . ?
C21 C20 C24 120.2(3) . 2_876 ?
C21 C20 H20 119.9 . . ?
C24 C20 H20 119.9 2_876 . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 C19 119.5(3) . . ?
C22 C21 C19 119.9(3) . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 C22 119.4(4) . 2_876 ?
C23 C22 C22 118.8(3) . 2_876 ?
C24 C23 C22 120.5(3) . . ?
C24 C23 C18 119.6(3) . . ?
C22 C23 C18 119.8(3) . . ?
C23 C24 C20 120.3(3) . 2_876 ?
C23 C24 H24 119.8 . . ?
C20 C24 H24 119.8 2_876 . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 N7 121.2(3) . . ?
O12 C27 C28 121.1(3) . . ?
N7 C27 C28 117.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 H29A 109.5 . . ?
N8 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N8 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C30 H30A 109.5 . . ?
N8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 N8 120.0(4) . . ?
O13 C31 C32 121.0(3) . . ?
N8 C31 C32 119.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
O6 Co1 O4 N3 178.72(18) . . . . ?
N2 Co1 O4 N3 91.68(18) . . . . ?
N5 Co1 O4 N3 -82.99(18) . . . . ?
O7 Co1 O4 N3 -3.8(2) . . . . ?
O8 Co1 O4 N3 -145.5(4) . . . . ?
O5 Co1 O4 N3 4.02(16) . . . . ?
O6 Co1 O5 N3 -12.5(2) . . . . ?
N2 Co1 O5 N3 -97.25(18) . . . . ?
N5 Co1 O5 N3 83.51(18) . . . . ?
O7 Co1 O5 N3 170.32(18) . . . . ?
O4 Co1 O5 N3 -4.01(16) . . . . ?
O8 Co1 O5 N3 166.60(16) . . . . ?
O6 Co1 O7 N4 11.1(2) . . . . ?
N2 Co1 O7 N4 99.49(19) . . . . ?
N5 Co1 O7 N4 -86.13(19) . . . . ?
O4 Co1 O7 N4 -165.03(17) . . . . ?
O8 Co1 O7 N4 5.21(17) . . . . ?
O5 Co1 O7 N4 -171.62(19) . . . . ?
O6 Co1 O8 N4 178.6(2) . . . . ?
N2 Co1 O8 N4 -94.7(2) . . . . ?
N5 Co1 O8 N4 80.6(2) . . . . ?
O7 Co1 O8 N4 -5.18(17) . . . . ?
O4 Co1 O8 N4 142.7(4) . . . . ?
O5 Co1 O8 N4 -0.8(3) . . . . ?
O6 Co1 N2 C11 -63.9(3) . . . . ?
N5 Co1 N2 C11 84.9(10) . . . . ?
O7 Co1 N2 C11 155.9(2) . . . . ?
O4 Co1 N2 C11 21.4(2) . . . . ?
O8 Co1 N2 C11 -147.6(2) . . . . ?
O5 Co1 N2 C11 77.5(2) . . . . ?
O6 Co1 N2 C12 122.5(3) . . . . ?
N5 Co1 N2 C12 -88.7(10) . . . . ?
O7 Co1 N2 C12 -17.7(3) . . . . ?
O4 Co1 N2 C12 -152.3(3) . . . . ?
O8 Co1 N2 C12 38.8(3) . . . . ?
O5 Co1 N2 C12 -96.1(3) . . . . ?
Co1 O5 N3 O3 -174.2(3) . . . . ?
Co1 O5 N3 O4 6.4(3) . . . . ?
Co1 O4 N3 O3 173.7(2) . . . . ?
Co1 O4 N3 O5 -7.0(3) . . . . ?
Co1 O8 N4 O9 -171.5(3) . . . . ?
Co1 O8 N4 O7 8.2(3) . . . . ?
Co1 O7 N4 O9 170.8(3) . . . . ?
Co1 O7 N4 O8 -8.9(3) . . . . ?
O6 Co1 N5 C14 -178.2(2) . . . . ?
N2 Co1 N5 C14 33.3(11) . . . . ?
O7 Co1 N5 C14 -37.9(2) . . . . ?
O4 Co1 N5 C14 97.3(2) . . . . ?
O8 Co1 N5 C14 -94.4(2) . . . . ?
O5 Co1 N5 C14 40.8(2) . . . . ?
O6 Co1 N5 C13 2.6(3) . . . . ?
N2 Co1 N5 C13 -145.9(9) . . . . ?
O7 Co1 N5 C13 142.8(3) . . . . ?
O4 Co1 N5 C13 -82.0(3) . . . . ?
O8 Co1 N5 C13 86.3(3) . . . . ?
O5 Co1 N5 C13 -138.5(3) . . . . ?
C5 C1 C2 C3 -0.5(5) 2_545 . . . ?
C5 C1 C2 C7 -179.6(3) 2_545 . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
C7 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C3 0.8(6) . . . 2_545 ?
C7 C2 C3 C3 179.9(4) . . . 2_545 ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C3 C3 C4 C5 -0.9(6) 2_545 . . . ?
C2 C3 C4 C6 2.2(5) . . . . ?
C3 C3 C4 C6 -178.9(3) 2_545 . . . ?
C3 C4 C5 C1 0.6(5) . . . 2_545 ?
C6 C4 C5 C1 178.6(3) . . . 2_545 ?
C7 N1 C6 O1 -179.2(3) . . . . ?
C8 N1 C6 O1 -0.4(4) . . . . ?
C7 N1 C6 C4 0.3(5) . . . . ?
C8 N1 C6 C4 179.1(3) . . . . ?
C5 C4 C6 O1 -0.3(5) . . . . ?
C3 C4 C6 O1 177.7(3) . . . . ?
C5 C4 C6 N1 -179.8(3) . . . . ?
C3 C4 C6 N1 -1.8(4) . . . . ?
C6 N1 C7 O2 -179.5(3) . . . . ?
C8 N1 C7 O2 1.8(5) . . . . ?
C6 N1 C7 C2 0.7(5) . . . . ?
C8 N1 C7 C2 -178.0(3) . . . . ?
C1 C2 C7 O2 -1.0(5) . . . . ?
C3 C2 C7 O2 179.9(3) . . . . ?
C1 C2 C7 N1 178.8(3) . . . . ?
C3 C2 C7 N1 -0.3(5) . . . . ?
C7 N1 C8 C9 -73.7(4) . . . . ?
C6 N1 C8 C9 107.5(4) . . . . ?
C7 N1 C8 C10 108.5(4) . . . . ?
C6 N1 C8 C10 -70.3(4) . . . . ?
C10 C8 C9 C12 5.8(5) . . . . ?
N1 C8 C9 C12 -172.0(3) . . . . ?
C9 C8 C10 C11 -4.4(5) . . . . ?
N1 C8 C10 C11 173.4(3) . . . . ?
C12 N2 C11 C10 6.4(5) . . . . ?
Co1 N2 C11 C10 -167.7(3) . . . . ?
C8 C10 C11 N2 -2.0(5) . . . . ?
C11 N2 C12 C9 -4.9(5) . . . . ?
Co1 N2 C12 C9 168.9(3) . . . . ?
C8 C9 C12 N2 -1.1(5) . . . . ?
C14 N5 C13 C16 2.0(5) . . . . ?
Co1 N5 C13 C16 -178.6(3) . . . . ?
C13 N5 C14 C15 -0.8(5) . . . . ?
Co1 N5 C14 C15 179.8(2) . . . . ?
N5 C14 C15 C17 -1.1(5) . . . . ?
N5 C13 C16 C17 -1.3(6) . . . . ?
C14 C15 C17 C16 1.8(5) . . . . ?
C14 C15 C17 N6 -178.9(3) . . . . ?
C13 C16 C17 C15 -0.6(5) . . . . ?
C13 C16 C17 N6 -180.0(3) . . . . ?
C19 N6 C17 C15 -96.9(4) . . . . ?
C18 N6 C17 C15 83.7(4) . . . . ?
C19 N6 C17 C16 82.5(4) . . . . ?
C18 N6 C17 C16 -97.0(4) . . . . ?
C19 N6 C18 O11 -179.3(3) . . . . ?
C17 N6 C18 O11 0.1(4) . . . . ?
C19 N6 C18 C23 0.8(5) . . . . ?
C17 N6 C18 C23 -179.8(3) . . . . ?
C18 N6 C19 O10 179.4(3) . . . . ?
C17 N6 C19 O10 0.0(5) . . . . ?
C18 N6 C19 C21 0.8(5) . . . . ?
C17 N6 C19 C21 -178.6(3) . . . . ?
C24 C20 C21 C22 -0.4(6) 2_876 . . . ?
C24 C20 C21 C19 -179.2(3) 2_876 . . . ?
O10 C19 C21 C20 -1.0(6) . . . . ?
N6 C19 C21 C20 177.6(3) . . . . ?
O10 C19 C21 C22 -179.8(3) . . . . ?
N6 C19 C21 C22 -1.3(5) . . . . ?
C20 C21 C22 C23 -178.7(3) . . . . ?
C19 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C22 C22 1.3(6) . . . 2_876 ?
C19 C21 C22 C22 -179.9(4) . . . 2_876 ?
C21 C22 C23 C24 -177.8(3) . . . . ?
C22 C22 C23 C24 2.1(6) 2_876 . . . ?
C21 C22 C23 C18 1.6(5) . . . . ?
C22 C22 C23 C18 -178.5(3) 2_876 . . . ?
O11 C18 C23 C24 -2.5(5) . . . . ?
N6 C18 C23 C24 177.4(3) . . . . ?
O11 C18 C23 C22 178.1(3) . . . . ?
N6 C18 C23 C22 -2.0(4) . . . . ?
C22 C23 C24 C20 -3.1(6) . . . 2_876 ?
C18 C23 C24 C20 177.5(3) . . . 2_876 ?
C26 N7 C27 O12 -1.3(6) . . . . ?
C25 N7 C27 O12 -179.5(4) . . . . ?
C26 N7 C27 C28 177.7(4) . . . . ?
C25 N7 C27 C28 -0.5(6) . . . . ?
C30 N8 C31 O13 171.1(7) . . . . ?
C29 N8 C31 O13 -4.6(8) . . . . ?
C30 N8 C31 C32 -5.5(10) . . . . ?
C29 N8 C31 C32 178.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 1008405'
#######################################################################
#
#                 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_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Cu N8 O12'
_chemical_formula_weight         806.20

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   19.379(3)
_cell_length_b                   19.379(3)
_cell_length_c                   23.744(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8917(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3320
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41916
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5093
_reflns_number_gt                2761
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 692 81 ' '
2 0.000 0.500 0.750 692 81 ' '
3 0.500 0.000 0.250 692 81 ' '
4 0.500 0.500 0.000 692 81 ' '
_platon_squeeze_details          
;
;


_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)+(0.1590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_number_reflns         5093
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1630
_refine_ls_R_factor_gt           0.0913
_refine_ls_wR_factor_ref         0.2719
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
Cu1 Cu 0.13837(4) 0.2500 0.1250 0.0869(5) Uani 1 2 d S . .
O1 O 0.1348(3) 0.1438(4) 0.1149(4) 0.142(3) Uani 1 1 d . . .
O2 O 0.1386(4) 0.2737(6) 0.0338(4) 0.130(3) Uani 1 1 d . . .
O3 O 0.1237(14) 0.1740(12) 0.0125(16) 0.41(2) Uani 1 1 d . . .
O4 O 0.1353(9) 0.2412(11) -0.0463(9) 0.249(8) Uani 1 1 d . . .
O5 O 0.4558(2) 0.3225(3) 0.0503(2) 0.0880(16) Uani 1 1 d . . .
O6 O 0.8192(2) 0.3202(3) 0.0498(3) 0.0995(18) Uani 1 1 d . . .
N1 N 0.1559(9) 0.0317(8) 0.1147(8) 0.214(8) Uani 1 1 d . . .
N2 N 0.1340(7) 0.2297(9) 0.0008(10) 0.168(7) Uani 1 1 d . . .
N3 N 0.2415(3) 0.2500 0.1250 0.077(2) Uani 1 2 d S . .
N4 N 0.4578(3) 0.2500 0.1250 0.0618(18) Uani 1 2 d S . .
N5 N 0.8191(3) 0.2500 0.1250 0.086(3) Uani 1 2 d S . .
N6 N 1.0347(3) 0.2500 0.1250 0.083(3) Uani 1 2 d S . .
C1 C 0.1640(6) 0.0915(8) 0.1327(7) 0.146(4) Uani 1 1 d . . .
C2 C 0.2166(8) 0.0867(9) 0.1839(8) 0.173(6) Uani 1 1 d . . .
H2A H 0.2594 0.1105 0.1754 0.208 Uiso 1 1 calc R . .
H2B H 0.1968 0.1061 0.2179 0.208 Uiso 1 1 calc R . .
C3 C 0.2269(13) 0.0170(12) 0.1892(14) 0.254(12) Uani 1 1 d . . .
H3A H 0.2086 0.0007 0.2249 0.304 Uiso 1 1 calc R . .
H3B H 0.2758 0.0063 0.1877 0.304 Uiso 1 1 calc R . .
C4 C 0.1900(19) -0.0165(12) 0.1413(15) 0.281(14) Uani 1 1 d . . .
H4A H 0.2227 -0.0383 0.1161 0.337 Uiso 1 1 calc R . .
H4B H 0.1584 -0.0514 0.1552 0.337 Uiso 1 1 calc R . .
C5 C 0.1167(18) 0.0212(12) 0.0600(11) 0.281(14) Uani 1 1 d . . .
H5A H 0.1021 -0.0261 0.0573 0.422 Uiso 1 1 calc R . .
H5B H 0.1462 0.0320 0.0287 0.422 Uiso 1 1 calc R . .
H5C H 0.0770 0.0508 0.0593 0.422 Uiso 1 1 calc R . .
C6 C 0.2767(3) 0.2149(4) 0.0884(4) 0.083(2) Uani 1 1 d . . .
H6 H 0.2525 0.1892 0.0619 0.099 Uiso 1 1 calc R . .
C7 C 0.3483(3) 0.2135(4) 0.0863(4) 0.081(2) Uani 1 1 d . . .
H7 H 0.3713 0.1879 0.0590 0.097 Uiso 1 1 calc R . .
C8 C 0.3833(3) 0.2500 0.1250 0.062(2) Uani 1 2 d S . .
C9 C 0.4887(3) 0.2901(4) 0.0842(3) 0.0700(18) Uani 1 1 d . . .
C10 C 0.5660(3) 0.2897(4) 0.0839(3) 0.075(2) Uani 1 1 d . . .
C11 C 0.6032(3) 0.3278(4) 0.0456(4) 0.086(2) Uani 1 1 d . . .
H11 H 0.5804 0.3544 0.0189 0.104 Uiso 1 1 calc R . .
C12 C 0.6032(3) 0.2500 0.1250 0.069(2) Uani 1 2 d S . .
C13 C 0.6759(3) 0.2500 0.1250 0.057(2) Uani 1 2 d S . .
C14 C 0.6747(3) 0.3265(4) 0.0467(3) 0.081(2) Uani 1 1 d . . .
H14 H 0.6990 0.3519 0.0200 0.097 Uiso 1 1 calc R . .
C15 C 0.7096(3) 0.2901(3) 0.0847(3) 0.0640(16) Uani 1 1 d . . .
C16 C 0.7858(3) 0.2887(4) 0.0821(3) 0.078(2) Uani 1 1 d . . .
C17 C 0.8942(4) 0.2500 0.1250 0.081(3) Uani 1 2 d S . .
C18 C 0.9283(3) 0.2045(5) 0.0893(5) 0.099(3) Uani 1 1 d . . .
H18 H 0.9056 0.1739 0.0655 0.119 Uiso 1 1 calc R . .
C19 C 0.9999(3) 0.2093(5) 0.0927(4) 0.100(3) Uani 1 1 d . . .
H19 H 1.0252 0.1803 0.0694 0.120 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.998(6) . ?
Cu1 N6 2.009(6) 1_455 ?
Cu1 O1 2.074(7) . ?
Cu1 O1 2.074(7) 5 ?
Cu1 O2 2.214(9) . ?
Cu1 O2 2.214(9) 5 ?
O1 C1 1.235(15) . ?
O2 N2 1.16(2) . ?
O3 N2 1.13(2) . ?
O4 N2 1.14(2) . ?
O5 C9 1.204(8) . ?
O6 C16 1.175(8) . ?
N1 C1 1.246(18) . ?
N1 C4 1.31(3) . ?
N1 C5 1.52(3) . ?
N3 C6 1.297(9) . ?
N3 C6 1.297(9) 5 ?
N4 C9 1.379(7) . ?
N4 C9 1.379(7) 5 ?
N4 C8 1.443(8) . ?
N5 C16 1.420(7) . ?
N5 C16 1.420(7) 5 ?
N5 C17 1.456(9) . ?
N6 C19 1.289(9) . ?
N6 C19 1.289(9) 5 ?
N6 Cu1 2.009(6) 1_655 ?
C1 C2 1.59(2) . ?
C2 C3 1.37(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.49(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.389(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.343(9) . ?
C7 H7 0.9300 . ?
C8 C7 1.343(9) 5 ?
C9 C10 1.498(7) . ?
C10 C11 1.374(9) . ?
C10 C12 1.437(7) . ?
C11 C14 1.385(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.409(8) . ?
C12 C10 1.437(7) 5 ?
C13 C15 1.395(7) 5 ?
C13 C15 1.395(7) . ?
C14 C15 1.331(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.478(7) . ?
C17 C18 1.390(10) . ?
C17 C18 1.390(10) 5 ?
C18 C19 1.394(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N6 180.0 . 1_455 ?
N3 Cu1 O1 91.92(16) . . ?
N6 Cu1 O1 88.08(17) 1_455 . ?
N3 Cu1 O1 91.92(17) . 5 ?
N6 Cu1 O1 88.08(16) 1_455 5 ?
O1 Cu1 O1 176.2(3) . 5 ?
N3 Cu1 O2 89.9(2) . . ?
N6 Cu1 O2 90.1(2) 1_455 . ?
O1 Cu1 O2 95.3(4) . . ?
O1 Cu1 O2 84.7(4) 5 . ?
N3 Cu1 O2 89.9(2) . 5 ?
N6 Cu1 O2 90.1(2) 1_455 5 ?
O1 Cu1 O2 84.7(4) . 5 ?
O1 Cu1 O2 95.3(4) 5 5 ?
O2 Cu1 O2 179.7(5) . 5 ?
C1 O1 Cu1 139.4(10) . . ?
N2 O2 Cu1 120.5(13) . . ?
C1 N1 C4 116(2) . . ?
C1 N1 C5 118.8(16) . . ?
C4 N1 C5 125(2) . . ?
O3 N2 O4 116(3) . . ?
O3 N2 O2 123(3) . . ?
O4 N2 O2 121(2) . . ?
C6 N3 C6 116.5(7) . 5 ?
C6 N3 Cu1 121.7(4) . . ?
C6 N3 Cu1 121.7(4) 5 . ?
C9 N4 C9 128.4(6) . 5 ?
C9 N4 C8 115.8(3) . . ?
C9 N4 C8 115.8(3) 5 . ?
C16 N5 C16 126.0(6) . 5 ?
C16 N5 C17 117.0(3) . . ?
C16 N5 C17 117.0(3) 5 . ?
C19 N6 C19 117.0(8) . 5 ?
C19 N6 Cu1 121.5(4) . 1_655 ?
C19 N6 Cu1 121.5(4) 5 1_655 ?
O1 C1 N1 126.0(16) . . ?
O1 C1 C2 127.2(16) . . ?
N1 C1 C2 106.8(13) . . ?
C3 C2 C1 102.9(17) . . ?
C3 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 106.6(19) . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C4 C3 107(2) . . ?
N1 C4 H4A 110.2 . . ?
C3 C4 H4A 110.2 . . ?
N1 C4 H4B 110.2 . . ?
C3 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 124.1(8) . . ?
N3 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C8 C7 C6 118.0(7) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C7 119.3(7) . 5 ?
C7 C8 N4 120.3(3) . . ?
C7 C8 N4 120.3(3) 5 . ?
O5 C9 N4 122.2(5) . . ?
O5 C9 C10 122.0(6) . . ?
N4 C9 C10 115.9(6) . . ?
C11 C10 C12 118.3(5) . . ?
C11 C10 C9 121.7(6) . . ?
C12 C10 C9 120.0(6) . . ?
C10 C11 C14 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C14 C11 H11 119.9 . . ?
C13 C12 C10 120.0(3) . . ?
C13 C12 C10 120.0(3) . 5 ?
C10 C12 C10 119.9(6) . 5 ?
C15 C13 C15 124.1(6) 5 . ?
C15 C13 C12 117.9(3) 5 . ?
C15 C13 C12 117.9(3) . . ?
C15 C14 C11 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
C11 C14 H14 119.0 . . ?
C14 C15 C13 121.4(5) . . ?
C14 C15 C16 119.3(6) . . ?
C13 C15 C16 119.1(6) . . ?
O6 C16 N5 119.5(5) . . ?
O6 C16 C15 124.7(7) . . ?
N5 C16 C15 115.7(6) . . ?
C18 C17 C18 123.3(8) . 5 ?
C18 C17 N5 118.4(4) . . ?
C18 C17 N5 118.4(4) 5 . ?
C17 C18 C19 113.2(8) . . ?
C17 C18 H18 123.4 . . ?
C19 C18 H18 123.4 . . ?
N6 C19 C18 126.6(8) . . ?
N6 C19 H19 116.7 . . ?
C18 C19 H19 116.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 O1 C1 41.9(14) . . . . ?
N6 Cu1 O1 C1 -138.1(14) 1_455 . . . ?
O1 Cu1 O1 C1 -138.1(14) 5 . . . ?
O2 Cu1 O1 C1 131.9(14) . . . . ?
O2 Cu1 O1 C1 -47.8(14) 5 . . . ?
N3 Cu1 O2 N2 95.2(12) . . . . ?
N6 Cu1 O2 N2 -84.8(12) 1_455 . . . ?
O1 Cu1 O2 N2 3.3(12) . . . . ?
O1 Cu1 O2 N2 -172.8(12) 5 . . . ?
O2 Cu1 O2 N2 95.3(12) 5 . . . ?
Cu1 O2 N2 O3 6(3) . . . . ?
Cu1 O2 N2 O4 -178.6(15) . . . . ?
N6 Cu1 N3 C6 -128(24) 1_455 . . . ?
O1 Cu1 N3 C6 45.3(5) . . . . ?
O1 Cu1 N3 C6 -134.7(5) 5 . . . ?
O2 Cu1 N3 C6 -50.0(5) . . . . ?
O2 Cu1 N3 C6 130.0(5) 5 . . . ?
N6 Cu1 N3 C6 52(10) 1_455 . . 5 ?
O1 Cu1 N3 C6 -134.7(5) . . . 5 ?
O1 Cu1 N3 C6 45.3(5) 5 . . 5 ?
O2 Cu1 N3 C6 130.0(5) . . . 5 ?
O2 Cu1 N3 C6 -50.0(5) 5 . . 5 ?
Cu1 O1 C1 N1 -172.2(14) . . . . ?
Cu1 O1 C1 C2 10(2) . . . . ?
C4 N1 C1 O1 -177(2) . . . . ?
C5 N1 C1 O1 11(3) . . . . ?
C4 N1 C1 C2 1(3) . . . . ?
C5 N1 C1 C2 -171(2) . . . . ?
O1 C1 C2 C3 173.5(18) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C1 C2 C3 C4 6(3) . . . . ?
C1 N1 C4 C3 3(4) . . . . ?
C5 N1 C4 C3 174(2) . . . . ?
C2 C3 C4 N1 -6(4) . . . . ?
C6 N3 C6 C7 -0.4(6) 5 . . . ?
Cu1 N3 C6 C7 179.6(6) . . . . ?
N3 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C7 -0.3(5) . . . 5 ?
C6 C7 C8 N4 179.7(5) . . . . ?
C9 N4 C8 C7 76.4(5) . . . . ?
C9 N4 C8 C7 -103.6(5) 5 . . . ?
C9 N4 C8 C7 -103.6(5) . . . 5 ?
C9 N4 C8 C7 76.4(5) 5 . . 5 ?
C9 N4 C9 O5 179.1(8) 5 . . . ?
C8 N4 C9 O5 -0.9(8) . . . . ?
C9 N4 C9 C10 0.5(5) 5 . . . ?
C8 N4 C9 C10 -179.5(5) . . . . ?
O5 C9 C10 C11 1.7(12) . . . . ?
N4 C9 C10 C11 -179.7(7) . . . . ?
O5 C9 C10 C12 -179.6(7) . . . . ?
N4 C9 C10 C12 -1.0(9) . . . . ?
C12 C10 C11 C14 0.9(13) . . . . ?
C9 C10 C11 C14 179.6(8) . . . . ?
C11 C10 C12 C13 -0.8(9) . . . . ?
C9 C10 C12 C13 -179.5(5) . . . . ?
C11 C10 C12 C10 179.2(9) . . . 5 ?
C9 C10 C12 C10 0.5(5) . . . 5 ?
C10 C12 C13 C15 -179.1(5) . . . 5 ?
C10 C12 C13 C15 0.9(5) 5 . . 5 ?
C10 C12 C13 C15 0.9(5) . . . . ?
C10 C12 C13 C15 -179.1(5) 5 . . . ?
C10 C11 C14 C15 -1.2(14) . . . . ?
C11 C14 C15 C13 1.4(13) . . . . ?
C11 C14 C15 C16 177.5(8) . . . . ?
C15 C13 C15 C14 178.8(8) 5 . . . ?
C12 C13 C15 C14 -1.2(8) . . . . ?
C15 C13 C15 C16 2.7(5) 5 . . . ?
C12 C13 C15 C16 -177.3(5) . . . . ?
C16 N5 C16 O6 178.0(9) 5 . . . ?
C17 N5 C16 O6 -2.0(9) . . . . ?
C16 N5 C16 C15 2.5(5) 5 . . . ?
C17 N5 C16 C15 -177.5(5) . . . . ?
C14 C15 C16 O6 3.4(14) . . . . ?
C13 C15 C16 O6 179.7(7) . . . . ?
C14 C15 C16 N5 178.6(6) . . . . ?
C13 C15 C16 N5 -5.1(10) . . . . ?
C16 N5 C17 C18 -82.5(6) . . . . ?
C16 N5 C17 C18 97.5(6) 5 . . . ?
C16 N5 C17 C18 97.5(6) . . . 5 ?
C16 N5 C17 C18 -82.5(6) 5 . . 5 ?
C18 C17 C18 C19 -0.3(6) 5 . . . ?
N5 C17 C18 C19 179.7(6) . . . . ?
C19 N6 C19 C18 -0.4(8) 5 . . . ?
Cu1 N6 C19 C18 179.6(8) 1_655 . . . ?
C17 C18 C19 N6 0.7(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 1008406'
#######################################################################
#
#                 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_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Co N8 O12'
_chemical_formula_weight         801.59

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           Tetragonal
_symmetry_space_group_name_H-M   I-42d

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   19.642(3)
_cell_length_b                   19.642(3)
_cell_length_c                   23.896(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9219(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      12
_cell_measurement_theta_max      18

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_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  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41533
_diffrn_reflns_av_R_equivalents  0.1054
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5276
_reflns_number_gt                4199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius CAD4 software'
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

_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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 720 65 ' '
2 0.000 0.500 0.750 720 65 ' '
3 0.500 0.000 0.250 720 65 ' '
4 0.500 0.500 0.000 720 65 ' '
_platon_squeeze_details          
;
;


_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)+(0.1232P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_number_reflns         5276
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1776
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.13496(3) 0.2500 0.1250 0.0435(2) Uani 1 2 d S . .
N1 N 0.1528(4) 0.4655(3) 0.1351(3) 0.116(2) Uani 1 1 d . . .
N2 N 0.1310(2) 0.2312(2) -0.00372(15) 0.0665(10) Uani 1 1 d . . .
N3 N 0.24365(18) 0.2500 0.1250 0.0499(9) Uani 1 2 d S . .
N4 N 0.45635(18) 0.2500 0.1250 0.0468(10) Uani 1 2 d S . .
N5 N 0.81270(16) 0.2500 0.1250 0.0379(8) Uani 1 2 d S . .
N6 N 1.02644(16) 0.2500 0.1250 0.0424(9) Uani 1 2 d S . .
O1 O 0.13154(15) 0.35569(16) 0.13017(14) 0.0661(8) Uani 1 1 d . . .
O2 O 0.1388(2) 0.26704(19) 0.03730(12) 0.0727(9) Uani 1 1 d . . .
O3 O 0.1173(6) 0.1711(3) -0.0003(2) 0.184(4) Uani 1 1 d . . .
O4 O 0.1398(3) 0.2505(3) -0.05123(15) 0.1229(17) Uani 1 1 d . . .
O5 O 0.45558(13) 0.32218(19) 0.05099(13) 0.0651(9) Uani 1 1 d . . .
O6 O 0.81471(12) 0.32298(17) 0.05232(12) 0.0583(8) Uani 1 1 d . . .
C1 C 0.1615(3) 0.4062(3) 0.1124(2) 0.0720(13) Uani 1 1 d . . .
C2 C 0.2124(4) 0.4106(3) 0.0661(3) 0.0954(19) Uani 1 1 d . . .
H2A H 0.2547 0.3886 0.0767 0.114 Uiso 1 1 calc R . .
H2B H 0.1951 0.3892 0.0324 0.114 Uiso 1 1 calc R . .
C3 C 0.2227(7) 0.4848(4) 0.0574(5) 0.172(5) Uani 1 1 d . . .
H3A H 0.2707 0.4954 0.0535 0.206 Uiso 1 1 calc R . .
H3B H 0.1988 0.5004 0.0243 0.206 Uiso 1 1 calc R . .
C4 C 0.1944(9) 0.5168(5) 0.1085(4) 0.229(8) Uani 1 1 d . . .
H4A H 0.2307 0.5312 0.1333 0.275 Uiso 1 1 calc R . .
H4B H 0.1671 0.5562 0.0988 0.275 Uiso 1 1 calc R . .
C5 C 0.1105(7) 0.4776(5) 0.1846(4) 0.179(6) Uani 1 1 d . . .
H5A H 0.0688 0.4524 0.1813 0.268 Uiso 1 1 calc R . .
H5B H 0.1004 0.5253 0.1876 0.268 Uiso 1 1 calc R . .
H5C H 0.1346 0.4630 0.2175 0.268 Uiso 1 1 calc R . .
C6 C 0.27795(17) 0.2182(2) 0.08527(17) 0.0515(9) Uani 1 1 d . . .
H6 H 0.2538 0.1963 0.0571 0.062 Uiso 1 1 calc R . .
C7 C 0.34922(17) 0.2161(2) 0.08380(17) 0.0514(9) Uani 1 1 d . . .
H7 H 0.3721 0.1925 0.0558 0.062 Uiso 1 1 calc R . .
C8 C 0.3842(2) 0.2500 0.1250 0.0441(11) Uani 1 2 d S . .
C9 C 0.48840(16) 0.2899(2) 0.08443(15) 0.0486(9) Uani 1 1 d . . .
C10 C 0.56450(16) 0.2898(2) 0.08537(15) 0.0434(8) Uani 1 1 d . . .
C11 C 0.5998(2) 0.2500 0.1250 0.0418(10) Uani 1 2 d S . .
C12 C 0.60005(18) 0.3296(2) 0.04823(15) 0.0494(9) Uani 1 1 d . . .
H12 H 0.5764 0.3570 0.0231 0.059 Uiso 1 1 calc R . .
C13 C 0.67065(17) 0.3295(2) 0.04761(16) 0.0474(8) Uani 1 1 d . . .
H13 H 0.6942 0.3554 0.0214 0.057 Uiso 1 1 calc R . .
C14 C 0.67141(19) 0.2500 0.1250 0.0344(8) Uani 1 2 d S . .
C15 C 0.70595(16) 0.29053(18) 0.08640(13) 0.0371(7) Uani 1 1 d . . .
C16 C 0.78106(16) 0.29033(19) 0.08535(15) 0.0422(8) Uani 1 1 d . . .
C17 C 0.88761(19) 0.2500 0.1250 0.0392(10) Uani 1 2 d S . .
C18 C 0.92152(17) 0.2033(2) 0.09281(19) 0.0535(9) Uani 1 1 d . . .
H18 H 0.8985 0.1714 0.0712 0.064 Uiso 1 1 calc R . .
C19 C 0.99184(18) 0.2062(2) 0.09422(17) 0.0545(10) Uani 1 1 d . . .
H19 H 1.0161 0.1755 0.0723 0.065 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.081(3) 5 ?
Co1 O1 2.081(3) . ?
Co1 O2 2.124(3) 5 ?
Co1 O2 2.124(3) . ?
Co1 N6 2.132(3) 1_455 ?
Co1 N3 2.135(4) . ?
N1 C1 1.297(7) . ?
N1 C4 1.444(10) . ?
N1 C5 1.466(10) . ?
N2 O4 1.209(6) . ?
N2 O3 1.214(7) . ?
N2 O2 1.217(5) . ?
N3 C6 1.321(4) . ?
N3 C6 1.321(4) 5 ?
N4 C9 1.396(4) 5 ?
N4 C9 1.396(4) . ?
N4 C8 1.417(5) . ?
N5 C16 1.383(4) 5 ?
N5 C16 1.383(4) . ?
N5 C17 1.471(5) . ?
N6 C19 1.321(4) 5 ?
N6 C19 1.321(4) . ?
N6 Co1 2.132(3) 1_655 ?
O1 C1 1.231(6) . ?
O5 C9 1.207(5) . ?
O6 C16 1.213(4) . ?
C1 C2 1.492(8) . ?
C2 C3 1.487(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.481(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(4) . ?
C7 H7 0.9300 . ?
C8 C7 1.373(4) 5 ?
C9 C10 1.495(4) . ?
C10 C12 1.373(5) . ?
C10 C11 1.410(4) . ?
C11 C14 1.408(5) . ?
C11 C10 1.410(4) 5 ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 C15 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(4) 5 ?
C14 C15 1.395(4) . ?
C15 C16 1.476(4) . ?
C17 C18 1.370(4) . ?
C17 C18 1.370(4) 5 ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 176.30(17) 5 . ?
O1 Co1 O2 84.40(13) 5 5 ?
O1 Co1 O2 95.73(13) . 5 ?
O1 Co1 O2 95.73(13) 5 . ?
O1 Co1 O2 84.40(13) . . ?
O2 Co1 O2 175.9(2) 5 . ?
O1 Co1 N6 88.15(8) 5 1_455 ?
O1 Co1 N6 88.15(8) . 1_455 ?
O2 Co1 N6 92.03(11) 5 1_455 ?
O2 Co1 N6 92.03(11) . 1_455 ?
O1 Co1 N3 91.85(8) 5 . ?
O1 Co1 N3 91.85(8) . . ?
O2 Co1 N3 87.97(11) 5 . ?
O2 Co1 N3 87.97(11) . . ?
N6 Co1 N3 180.0 1_455 . ?
C1 N1 C4 111.6(6) . . ?
C1 N1 C5 124.0(6) . . ?
C4 N1 C5 124.3(7) . . ?
O4 N2 O3 113.6(5) . . ?
O4 N2 O2 123.8(5) . . ?
O3 N2 O2 122.4(4) . . ?
C6 N3 C6 118.7(4) . 5 ?
C6 N3 Co1 120.7(2) . . ?
C6 N3 Co1 120.7(2) 5 . ?
C9 N4 C9 126.4(4) 5 . ?
C9 N4 C8 116.80(19) 5 . ?
C9 N4 C8 116.79(19) . . ?
C16 N5 C16 126.6(3) 5 . ?
C16 N5 C17 116.71(17) 5 . ?
C16 N5 C17 116.71(17) . . ?
C19 N6 C19 118.1(4) 5 . ?
C19 N6 Co1 121.0(2) 5 1_655 ?
C19 N6 Co1 121.0(2) . 1_655 ?
C1 O1 Co1 140.3(3) . . ?
N2 O2 Co1 134.4(3) . . ?
O1 C1 N1 121.1(5) . . ?
O1 C1 C2 128.5(5) . . ?
N1 C1 C2 110.3(5) . . ?
C3 C2 C1 104.5(6) . . ?
C3 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 C2 104.4(7) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
N1 C4 C3 106.2(6) . . ?
N1 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
N1 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 122.8(4) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 117.9(4) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C7 119.9(4) . 5 ?
C7 C8 N4 120.1(2) . . ?
C7 C8 N4 120.1(2) 5 . ?
O5 C9 N4 120.9(3) . . ?
O5 C9 C10 123.0(3) . . ?
N4 C9 C10 116.1(3) . . ?
C12 C10 C11 120.0(3) . . ?
C12 C10 C9 119.9(3) . . ?
C11 C10 C9 120.1(3) . . ?
C14 C11 C10 119.4(2) . 5 ?
C14 C11 C10 119.4(2) . . ?
C10 C11 C10 121.2(4) 5 . ?
C10 C12 C13 121.0(3) . . ?
C10 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C15 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C15 C13 H13 120.2 . . ?
C15 C14 C15 121.8(4) 5 . ?
C15 C14 C11 119.11(18) 5 . ?
C15 C14 C11 119.11(18) . . ?
C13 C15 C14 120.9(3) . . ?
C13 C15 C16 119.3(3) . . ?
C14 C15 C16 119.7(3) . . ?
O6 C16 N5 120.3(3) . . ?
O6 C16 C15 123.7(3) . . ?
N5 C16 C15 116.1(3) . . ?
C18 C17 C18 121.8(4) . 5 ?
C18 C17 N5 119.1(2) . . ?
C18 C17 N5 119.1(2) 5 . ?
C17 C18 C19 116.4(4) . . ?
C17 C18 H18 121.8 . . ?
C19 C18 H18 121.8 . . ?
N6 C19 C18 123.7(4) . . ?
N6 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 N3 C6 53.3(2) 5 . . . ?
O1 Co1 N3 C6 -126.7(2) . . . . ?
O2 Co1 N3 C6 137.6(2) 5 . . . ?
O2 Co1 N3 C6 -42.4(2) . . . . ?
N6 Co1 N3 C6 -73(15) 1_455 . . . ?
O1 Co1 N3 C6 -126.7(2) 5 . . 5 ?
O1 Co1 N3 C6 53.3(2) . . . 5 ?
O2 Co1 N3 C6 -42.4(2) 5 . . 5 ?
O2 Co1 N3 C6 137.6(2) . . . 5 ?
N6 Co1 N3 C6 107(15) 1_455 . . 5 ?
O1 Co1 O1 C1 -142.0(5) 5 . . . ?
O2 Co1 O1 C1 126.1(5) 5 . . . ?
O2 Co1 O1 C1 -49.8(5) . . . . ?
N6 Co1 O1 C1 -142.0(5) 1_455 . . . ?
N3 Co1 O1 C1 38.0(5) . . . . ?
O4 N2 O2 Co1 -175.0(4) . . . . ?
O3 N2 O2 Co1 0.5(10) . . . . ?
O1 Co1 O2 N2 10.5(5) 5 . . . ?
O1 Co1 O2 N2 -165.7(5) . . . . ?
O2 Co1 O2 N2 102.2(5) 5 . . . ?
N6 Co1 O2 N2 -77.8(5) 1_455 . . . ?
N3 Co1 O2 N2 102.2(5) . . . . ?
Co1 O1 C1 N1 -164.8(5) . . . . ?
Co1 O1 C1 C2 12.8(10) . . . . ?
C4 N1 C1 O1 178.4(9) . . . . ?
C5 N1 C1 O1 3.3(13) . . . . ?
C4 N1 C1 C2 0.4(11) . . . . ?
C5 N1 C1 C2 -174.7(9) . . . . ?
O1 C1 C2 C3 171.4(8) . . . . ?
N1 C1 C2 C3 -10.8(10) . . . . ?
C1 C2 C3 C4 16.2(13) . . . . ?
C1 N1 C4 C3 10.3(15) . . . . ?
C5 N1 C4 C3 -174.6(12) . . . . ?
C2 C3 C4 N1 -16.2(15) . . . . ?
C6 N3 C6 C7 0.8(3) 5 . . . ?
Co1 N3 C6 C7 -179.2(3) . . . . ?
N3 C6 C7 C8 -1.5(6) . . . . ?
C6 C7 C8 C7 0.7(3) . . . 5 ?
C6 C7 C8 N4 -179.3(3) . . . . ?
C9 N4 C8 C7 -107.0(3) 5 . . . ?
C9 N4 C8 C7 73.0(3) . . . . ?
C9 N4 C8 C7 73.0(3) 5 . . 5 ?
C9 N4 C8 C7 -107.0(3) . . . 5 ?
C9 N4 C9 O5 179.5(5) 5 . . . ?
C8 N4 C9 O5 -0.5(5) . . . . ?
C9 N4 C9 C10 -0.5(2) 5 . . . ?
C8 N4 C9 C10 179.5(2) . . . . ?
O5 C9 C10 C12 2.3(6) . . . . ?
N4 C9 C10 C12 -177.6(3) . . . . ?
O5 C9 C10 C11 -178.9(4) . . . . ?
N4 C9 C10 C11 1.1(5) . . . . ?
C12 C10 C11 C14 -1.8(4) . . . . ?
C9 C10 C11 C14 179.4(3) . . . . ?
C12 C10 C11 C10 178.2(4) . . . 5 ?
C9 C10 C11 C10 -0.6(3) . . . 5 ?
C11 C10 C12 C13 2.3(6) . . . . ?
C9 C10 C12 C13 -178.9(4) . . . . ?
C10 C12 C13 C15 -2.3(6) . . . . ?
C10 C11 C14 C15 1.3(3) 5 . . 5 ?
C10 C11 C14 C15 -178.7(3) . . . 5 ?
C10 C11 C14 C15 -178.7(3) 5 . . . ?
C10 C11 C14 C15 1.3(3) . . . . ?
C12 C13 C15 C14 1.7(6) . . . . ?
C12 C13 C15 C16 179.6(4) . . . . ?
C15 C14 C15 C13 178.8(4) 5 . . . ?
C11 C14 C15 C13 -1.2(4) . . . . ?
C15 C14 C15 C16 0.9(2) 5 . . . ?
C11 C14 C15 C16 -179.1(2) . . . . ?
C16 N5 C16 O6 -179.2(4) 5 . . . ?
C17 N5 C16 O6 0.8(4) . . . . ?
C16 N5 C16 C15 0.8(2) 5 . . . ?
C17 N5 C16 C15 -179.2(2) . . . . ?
C13 C15 C16 O6 0.4(6) . . . . ?
C14 C15 C16 O6 178.4(3) . . . . ?
C13 C15 C16 N5 -179.6(3) . . . . ?
C14 C15 C16 N5 -1.7(5) . . . . ?
C16 N5 C17 C18 90.1(3) 5 . . . ?
C16 N5 C17 C18 -89.9(3) . . . . ?
C16 N5 C17 C18 -89.9(3) 5 . . 5 ?
C16 N5 C17 C18 90.1(3) . . . 5 ?
C18 C17 C18 C19 -0.5(3) 5 . . . ?
N5 C17 C18 C19 179.5(3) . . . . ?
C19 N6 C19 C18 -0.6(4) 5 . . . ?
Co1 N6 C19 C18 179.4(4) 1_655 . . . ?
C17 C18 C19 N6 1.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 1008407'
