# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
# Hydrogen atoms on the water molecules are not included.
'C10 H6 Cd Cl N7 O6'
_chemical_formula_weight         468.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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

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

_cell_length_a                   12.993(6)
_cell_length_b                   10.604(4)
_cell_length_c                   12.690(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.119(7)
_cell_angle_gamma                90.00
_cell_volume                     1569.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3808
_cell_measurement_theta_min      2.5947
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12180
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.49
_reflns_number_total             3573
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (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)+(0.1157P)²+1.3375P] 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         3573
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.77184(3) 0.83076(3) 0.17920(3) 0.02470(16) Uani 1 1 d . . .
N1 N 1.0868(4) 0.4842(4) 0.3053(4) 0.0328(9) Uani 1 1 d . . .
C7 C 0.6361(4) 0.8036(5) -0.1864(4) 0.0297(10) Uani 1 1 d . . .
N6 N 0.6246(4) 0.8005(4) -0.2964(4) 0.0328(9) Uani 1 1 d . . .
N7 N 0.4735(4) 0.9377(5) -0.2393(4) 0.0439(11) Uani 1 1 d . . .
C2 C 1.0757(4) 0.5471(5) 0.3914(4) 0.0349(11) Uani 1 1 d . . .
H2 H 1.1235 0.5263 0.4690 0.042 Uiso 1 1 calc R . .
C3 C 1.0152(4) 0.5171(5) 0.1966(4) 0.0306(10) Uani 1 1 d . . .
H3 H 1.0197 0.4749 0.1345 0.037 Uiso 1 1 calc R . .
C10 C 0.5370(5) 0.8662(6) -0.3762(5) 0.0418(12) Uani 1 1 d . . .
H10 H 0.5262 0.8665 -0.4536 0.050 Uiso 1 1 calc R . .
C8 C 0.5606(5) 0.8724(6) -0.1583(5) 0.0371(11) Uani 1 1 d . . .
H8 H 0.5709 0.8731 -0.0810 0.044 Uiso 1 1 calc R . .
C9 C 0.4625(5) 0.9330(6) -0.3474(5) 0.0467(14) Uani 1 1 d . . .
H9 H 0.4024 0.9764 -0.4062 0.056 Uiso 1 1 calc R . .
N3 N 0.7711(3) 0.7303(3) 0.0179(3) 0.0251(8) Uani 1 1 d . . .
N5 N 0.7896(4) 0.6547(4) -0.1355(4) 0.0295(9) Uani 1 1 d . . .
C5 C 0.8586(4) 0.6477(4) 0.0507(4) 0.0250(9) Uani 1 1 d . . .
N4 N 0.8731(4) 0.6002(4) -0.0387(3) 0.0317(9) Uani 1 1 d . . .
C6 C 0.7313(4) 0.7315(4) -0.0999(4) 0.0261(9) Uani 1 1 d . . .
C4 C 0.9335(4) 0.6122(4) 0.1713(4) 0.0267(9) Uani 1 1 d . . .
C1 C 0.9964(5) 0.6411(5) 0.3692(5) 0.0379(12) Uani 1 1 d . . .
H1 H 0.9923 0.6825 0.4318 0.045 Uiso 1 1 calc R . .
N2 N 0.9243(4) 0.6749(4) 0.2586(4) 0.0318(9) Uani 1 1 d . . .
O1 O 0.6369(4) 0.9810(4) 0.1058(4) 0.0467(10) Uani 1 1 d . . .
Cl1 Cl 0.7577(2) 0.3511(2) 0.2372(2) 0.0706(6) Uani 1 1 d . . .
O2 O 0.7440(12) 0.3991(16) 0.1297(8) 0.214(8) Uani 1 1 d . . .
O6 O 0.6660(8) 1.1636(6) -0.0254(8) 0.102(3) Uani 1 1 d . . .
O4 O 0.7882(14) 0.4529(11) 0.3149(9) 0.197(6) Uani 1 1 d . . .
O5 O 0.6532(15) 0.3200(15) 0.2259(18) 0.241(9) Uani 1 1 d . . .
O3 O 0.830(2) 0.280(2) 0.273(2) 0.323(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.245(4) . ?
Cd1 N5 2.264(4) 4_576 ?
Cd1 N3 2.303(4) . ?
Cd1 N1 2.396(4) 2_755 ?
Cd1 N2 2.432(4) . ?
Cd1 N6 2.493(4) 4_576 ?
N1 C3 1.327(6) . ?
N1 C2 1.341(7) . ?
N1 Cd1 2.396(4) 2_745 ?
C7 N6 1.337(7) . ?
C7 C8 1.388(7) . ?
C7 C6 1.458(7) . ?
N6 C10 1.339(7) . ?
N6 Cd1 2.493(4) 4_575 ?
N7 C9 1.316(8) . ?
N7 C8 1.339(7) . ?
C2 C1 1.370(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(6) . ?
C3 H3 0.9300 . ?
C10 C9 1.372(8) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
N3 C5 1.348(6) . ?
N3 C6 1.350(6) . ?
N5 C6 1.321(6) . ?
N5 N4 1.359(6) . ?
N5 Cd1 2.264(4) 4_575 ?
C5 N4 1.329(6) . ?
C5 C4 1.456(6) . ?
C4 N2 1.341(6) . ?
C1 N2 1.348(7) . ?
C1 H1 0.9300 . ?
Cl1 O3 1.14(3) . ?
Cl1 O5 1.343(13) . ?
Cl1 O2 1.393(10) . ?
Cl1 O4 1.396(10) . ?

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 Cd1 N5 94.97(15) . 4_576 ?
O1 Cd1 N3 105.19(15) . . ?
N5 Cd1 N3 155.89(14) 4_576 . ?
O1 Cd1 N1 89.00(17) . 2_755 ?
N5 Cd1 N1 98.32(15) 4_576 2_755 ?
N3 Cd1 N1 95.16(14) . 2_755 ?
O1 Cd1 N2 177.39(15) . . ?
N5 Cd1 N2 85.65(15) 4_576 . ?
N3 Cd1 N2 74.80(14) . . ?
N1 Cd1 N2 88.40(15) 2_755 . ?
O1 Cd1 N6 86.91(16) . 4_576 ?
N5 Cd1 N6 69.01(14) 4_576 4_576 ?
N3 Cd1 N6 98.57(14) . 4_576 ?
N1 Cd1 N6 166.26(15) 2_755 4_576 ?
N2 Cd1 N6 95.67(15) . 4_576 ?
C3 N1 C2 116.0(4) . . ?
C3 N1 Cd1 115.2(3) . 2_745 ?
C2 N1 Cd1 128.6(3) . 2_745 ?
N6 C7 C8 120.9(5) . . ?
N6 C7 C6 116.1(4) . . ?
C8 C7 C6 122.9(5) . . ?
C7 N6 C10 116.3(5) . . ?
C7 N6 Cd1 113.9(3) . 4_575 ?
C10 N6 Cd1 129.8(4) . 4_575 ?
C9 N7 C8 116.6(5) . . ?
N1 C2 C1 122.3(5) . . ?
N1 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N1 C3 C4 122.9(4) . . ?
N1 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
N6 C10 C9 122.2(5) . . ?
N6 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N7 C8 C7 121.9(5) . . ?
N7 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N7 C9 C10 122.1(5) . . ?
N7 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C5 N3 C6 102.0(4) . . ?
C5 N3 Cd1 110.7(3) . . ?
C6 N3 Cd1 146.1(3) . . ?
C6 N5 N4 107.6(4) . . ?
C6 N5 Cd1 120.2(3) . 4_575 ?
N4 N5 Cd1 130.0(3) . 4_575 ?
N4 C5 N3 113.6(4) . . ?
N4 C5 C4 121.3(4) . . ?
N3 C5 C4 125.1(4) . . ?
C5 N4 N5 104.7(4) . . ?
N5 C6 N3 112.1(4) . . ?
N5 C6 C7 119.3(4) . . ?
N3 C6 C7 128.6(4) . . ?
N2 C4 C3 120.2(4) . . ?
N2 C4 C5 118.6(4) . . ?
C3 C4 C5 121.2(4) . . ?
N2 C1 C2 121.5(5) . . ?
N2 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C4 N2 C1 117.0(4) . . ?
C4 N2 Cd1 110.3(3) . . ?
C1 N2 Cd1 132.7(3) . . ?
O3 Cl1 O5 120.0(16) . . ?
O3 Cl1 O2 111.3(16) . . ?
O5 Cl1 O2 107.3(10) . . ?
O3 Cl1 O4 107.6(15) . . ?
O5 Cl1 O4 103.0(10) . . ?
O2 Cl1 O4 106.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.536
_database_code_depnum_ccdc_archive 'CCDC 1007275'
#######################################################################
#
#                 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            
# Hydrogen atoms on the water molecules are not included.
'C30 H22 Cd4 N14 O14'
_chemical_formula_weight         1252.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C2221

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

_cell_length_a                   16.646(9)
_cell_length_b                   29.783(16)
_cell_length_c                   17.274(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8564(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5452
_cell_measurement_theta_min      2.3895
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4832
_exptl_absorpt_coefficient_mu    2.037
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.6861
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33383
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         27.46
_reflns_number_total             9770
_reflns_number_gt                9113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (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. The Flack parameter of 0.42
 in the structural analysis suggests that the crystal may be racemic 
 twinning.
;

_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)+(0.1012P)²+72.7797P] 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   0.42(6)
_refine_ls_number_reflns         9770
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
Cd2 Cd 0.49583(3) 0.249831(17) -0.11594(3) 0.02760(16) Uani 1 1 d . . .
Cd4 Cd 0.24955(3) 0.003562(17) 0.13423(3) 0.02644(15) Uani 1 1 d . . .
Cd1 Cd 0.27687(3) 0.245608(18) -0.26489(3) 0.02499(13) Uani 1 1 d . . .
Cd3 Cd 0.47169(7) 0.0000 0.0000 0.0662(4) Uani 1 2 d S . .
Cd5 Cd 0.02545(6) 0.0000 0.0000 0.0582(3) Uani 1 2 d S . .
N1 N 0.4916(5) 0.1937(2) -0.2109(5) 0.0330(17) Uani 1 1 d . . .
O1 O 0.3444(3) 0.2545(2) -0.1536(3) 0.0329(12) Uani 1 1 d . . .
C20 C 0.0083(7) 0.1514(3) 0.1921(6) 0.041(2) Uani 1 1 d . . .
N13 N 0.0344(5) 0.1701(3) 0.0599(5) 0.0441(19) Uani 1 1 d . . .
C2 C 0.4731(6) 0.1381(3) -0.1103(6) 0.039(2) Uani 1 1 d . . .
N14 N 0.0069(6) 0.1945(2) 0.2110(4) 0.0330(17) Uani 1 1 d . . .
C18 C 0.0481(7) 0.1569(4) -0.0135(6) 0.055(3) Uani 1 1 d . . .
H18 H 0.0558 0.1786 -0.0516 0.066 Uiso 1 1 calc R . .
N3 N 0.4589(5) 0.1703(3) -0.0616(5) 0.048(2) Uani 1 1 d . . .
C3 C 0.4705(7) 0.0940(4) -0.0895(8) 0.057(3) Uani 1 1 d . . .
H3 H 0.4794 0.0726 -0.1279 0.068 Uiso 1 1 calc R . .
N15 N 0.0000 0.1226(4) 0.2500 0.044(3) Uani 1 2 d S . .
O3 O 0.0923(3) 0.2650(2) 0.0156(3) 0.0368(14) Uani 1 1 d . . .
C22 C 0.2456(5) 0.2680(3) -0.0549(4) 0.040(2) Uani 1 1 d . . .
H22A H 0.2210 0.2934 -0.0808 0.048 Uiso 1 1 calc R . .
H22B H 0.2161 0.2413 -0.0702 0.048 Uiso 1 1 calc R . .
O2 O 0.3888(3) 0.2682(2) -0.0374(3) 0.0433(16) Uani 1 1 d . . .
O8 O 0.3517(6) 0.0218(3) 0.2231(6) 0.082(3) Uani 1 1 d . . .
O9 O 0.1483(5) -0.0116(3) 0.2231(6) 0.070(3) Uani 1 1 d . . .
N9 N 0.2451(5) 0.0554(2) 0.0329(4) 0.0276(13) Uani 1 1 d . . .
C21 C 0.3297(4) 0.2635(2) -0.0834(4) 0.0260(15) Uani 1 1 d . . .
C24 C 0.1539(4) 0.2659(2) 0.0582(4) 0.0250(14) Uani 1 1 d . . .
C10 C 0.2593(6) 0.0977(2) -0.0689(4) 0.0250(16) Uani 1 1 d . . .
N10 N 0.2137(5) 0.0828(2) 0.1841(4) 0.0386(17) Uani 1 1 d . . .
N8 N 0.2556(5) 0.0538(2) -0.0450(3) 0.0282(14) Uani 1 1 d . . .
O4 O 0.1420(3) 0.2613(2) 0.1306(3) 0.0308(13) Uani 1 1 d . . .
N2 N 0.5000 0.1219(4) -0.2500 0.051(4) Uani 1 2 d S . .
N11 N 0.2096(5) 0.1741(2) 0.2202(5) 0.0381(17) Uani 1 1 d . . .
O7 O 0.3997(5) 0.0075(3) 0.1055(5) 0.067(2) Uani 1 1 d . . .
N7 N 0.2494(4) 0.1274(2) -0.0107(3) 0.0267(14) Uani 1 1 d . . .
C9 C 0.2739(5) 0.1101(3) -0.1491(5) 0.0330(17) Uani 1 1 d . . .
C13 C 0.2244(6) 0.1604(2) 0.1485(5) 0.0326(17) Uani 1 1 d . . .
H13 H 0.2348 0.1816 0.1103 0.039 Uiso 1 1 calc R . .
C19 C 0.0214(6) 0.1383(3) 0.1102(6) 0.0358(19) Uani 1 1 d . . .
C11 C 0.2396(6) 0.0994(2) 0.0520(5) 0.0294(17) Uani 1 1 d . . .
C12 C 0.2247(5) 0.1158(3) 0.1292(5) 0.0303(16) Uani 1 1 d . . .
C14 C 0.1976(6) 0.1416(3) 0.2750(6) 0.043(2) Uani 1 1 d . . .
H14 H 0.1875 0.1498 0.3260 0.052 Uiso 1 1 calc R . .
C16 C 0.0234(7) 0.0934(4) 0.0890(7) 0.054(3) Uani 1 1 d . . .
H16 H 0.0145 0.0720 0.1272 0.065 Uiso 1 1 calc R . .
N12 N 0.0373(5) 0.0794(3) 0.0180(6) 0.059(3) Uani 1 1 d . . .
N6 N 0.2876(5) 0.0761(2) -0.1997(4) 0.0357(17) Uani 1 1 d . . .
N4 N 0.4561(5) 0.0795(3) -0.0188(6) 0.061(3) Uani 1 1 d . . .
C5 C 0.4426(7) 0.1569(4) 0.0127(7) 0.061(3) Uani 1 1 d . . .
H5 H 0.4332 0.1785 0.0506 0.074 Uiso 1 1 calc R . .
C4 C 0.4398(7) 0.1124(4) 0.0323(8) 0.063(3) Uani 1 1 d . . .
H4 H 0.4260 0.1045 0.0827 0.076 Uiso 1 1 calc R . .
C1 C 0.4898(7) 0.1504(3) -0.1945(7) 0.044(3) Uani 1 1 d . . .
C17 C 0.0510(7) 0.1123(4) -0.0332(7) 0.059(3) Uani 1 1 d . . .
H17 H 0.0629 0.1047 -0.0841 0.071 Uiso 1 1 calc R . .
C25 C 0.1124(5) 0.2456(5) -0.2765(7) 0.0700(16) Uani 1 1 d . . .
O10 O 0.0992(4) -0.0049(3) 0.1038(5) 0.058(2) Uani 1 1 d . . .
C23 C 0.2361(4) 0.2739(3) 0.0276(4) 0.0359(18) Uani 1 1 d . . .
H23A H 0.2518 0.3043 0.0407 0.043 Uiso 1 1 calc R . .
H23B H 0.2729 0.2537 0.0538 0.043 Uiso 1 1 calc R . .
C26 C 0.0237(5) 0.2458(4) -0.2883(5) 0.054(3) Uani 1 1 d . . .
H26A H 0.0087 0.2196 -0.3182 0.065 Uiso 1 1 calc R . .
H26B H 0.0091 0.2722 -0.3180 0.065 Uiso 1 1 calc R . .
O6 O 0.1451(4) 0.2249(3) -0.2191(5) 0.0700(16) Uani 1 1 d . . .
O5 O 0.1546(4) 0.2653(3) -0.3244(5) 0.0700(16) Uani 1 1 d . . .
C15 C 0.2003(7) 0.0971(3) 0.2550(6) 0.047(3) Uani 1 1 d . . .
H15 H 0.1921 0.0759 0.2936 0.056 Uiso 1 1 calc R . .
N5 N 0.2897(5) 0.1663(2) -0.2446(4) 0.0356(17) Uani 1 1 d . . .
C8 C 0.2735(5) 0.1546(3) -0.1714(4) 0.0326(17) Uani 1 1 d . . .
H8 H 0.2618 0.1767 -0.1352 0.039 Uiso 1 1 calc R . .
C7 C 0.3063(6) 0.1333(3) -0.2957(5) 0.0375(19) Uani 1 1 d . . .
H7 H 0.3192 0.1406 -0.3466 0.045 Uiso 1 1 calc R . .
C6 C 0.3040(6) 0.0879(3) -0.2722(5) 0.044(2) Uani 1 1 d . . .
H6 H 0.3143 0.0656 -0.3086 0.053 Uiso 1 1 calc R . .
C30 C 0.0052(11) -0.0188(5) 0.2073(10) 0.088(5) Uani 1 1 d . . .
H30A H -0.0280 0.0049 0.1856 0.105 Uiso 1 1 calc R . .
H30B H -0.0146 -0.0471 0.1871 0.105 Uiso 1 1 calc R . .
C28 C 0.4978(11) 0.0223(5) 0.2032(11) 0.104(6) Uani 1 1 d . . .
H28A H 0.5187 0.0504 0.1830 0.124 Uiso 1 1 calc R . .
H28B H 0.5301 -0.0021 0.1825 0.124 Uiso 1 1 calc R . .
C29 C 0.0925(7) -0.0120(4) 0.1788(7) 0.054(3) Uani 1 1 d . . .
C27 C 0.4080(9) 0.0163(5) 0.1783(10) 0.080(5) Uani 1 1 d . . .
O12 O 0.6151(13) -0.0007(8) -0.0301(10) 0.091(6) Uani 0.50 1 d P . .
O11 O -0.1149(13) 0.0027(7) -0.0386(13) 0.112(9) Uani 0.50 1 d P . .
O15 O 0.0857(8) 0.1307(4) -0.2344(10) 0.136(6) Uani 1 1 d . . .
O14 O -0.1697(10) 0.1209(7) 0.0278(13) 0.095(8) Uani 0.50 1 d P . .
O16 O 0.3338(10) 0.1163(6) -0.5053(11) 0.158(6) Uiso 1 1 d . . .
O13 O 0.4236(12) 0.1423(7) 0.2214(12) 0.082(5) Uiso 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O2 2.305(6) . ?
Cd2 N14 2.339(7) 7 ?
Cd2 N1 2.344(7) . ?
Cd2 O3 2.403(5) 7 ?
Cd2 O4 2.468(5) 7 ?
Cd2 O1 2.607(5) . ?
Cd2 N3 2.621(8) . ?
Cd2 N13 2.653(8) 7 ?
Cd4 N8 2.303(6) 3 ?
Cd4 O9 2.325(8) . ?
Cd4 N9 2.336(6) . ?
Cd4 O8 2.354(8) . ?
Cd4 O7 2.551(8) . ?
Cd4 O10 2.569(7) . ?
Cd4 N10 2.583(7) . ?
Cd1 O1 2.242(5) . ?
Cd1 O4 2.265(5) 6_554 ?
Cd1 O5 2.354(7) . ?
Cd1 N5 2.399(7) . ?
Cd1 O6 2.412(7) . ?
Cd1 N11 2.417(7) 6_554 ?
Cd1 C25 2.745(9) . ?
Cd3 O7 2.192(10) 3 ?
Cd3 O7 2.192(10) . ?
Cd3 N4 2.405(9) 3 ?
Cd3 N4 2.405(9) . ?
Cd3 O12 2.44(2) . ?
Cd3 O12 2.44(2) 3 ?
Cd5 O10 2.178(9) . ?
Cd5 O10 2.178(9) 3 ?
Cd5 N12 2.392(10) . ?
Cd5 N12 2.392(10) 3 ?
Cd5 O11 2.431(18) 3 ?
Cd5 O11 2.431(18) . ?
N1 C1 1.321(11) . ?
N1 N1 1.378(16) 4_654 ?
O1 C21 1.267(9) . ?
C20 N14 1.325(11) . ?
C20 N15 1.324(12) . ?
C20 C19 1.485(13) . ?
C20 C20 2.02(2) 4 ?
N13 C19 1.302(12) . ?
N13 C18 1.346(12) . ?
N13 Cd2 2.653(8) 7_455 ?
C2 N3 1.297(13) . ?
C2 C3 1.362(14) . ?
C2 C1 1.525(15) . ?
N14 N14 1.368(15) 4 ?
N14 Cd2 2.339(7) 7_455 ?
C18 C17 1.372(16) . ?
C18 H18 0.9300 . ?
N3 C5 1.373(14) . ?
C3 N4 1.318(15) . ?
C3 H3 0.9300 . ?
N15 C20 1.324(12) 4 ?
O3 C24 1.263(8) . ?
O3 Cd2 2.403(5) 7_455 ?
C22 C23 1.444(10) . ?
C22 C21 1.491(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O2 C21 1.271(9) . ?
O8 C27 1.227(19) . ?
O9 C29 1.203(14) . ?
N9 C11 1.353(9) . ?
N9 N8 1.358(9) . ?
C24 O4 1.273(8) . ?
C24 C23 1.486(10) . ?
C10 N7 1.349(8) . ?
C10 N8 1.372(9) . ?
C10 C9 1.455(11) . ?
N10 C15 1.315(12) . ?
N10 C12 1.378(10) . ?
N8 Cd4 2.303(6) 3 ?
O4 Cd1 2.265(5) 6 ?
O4 Cd2 2.468(5) 7_455 ?
N2 C1 1.291(14) . ?
N2 C1 1.291(14) 4_654 ?
N11 C13 1.328(10) . ?
N11 C14 1.366(11) . ?
N11 Cd1 2.417(7) 6 ?
O7 C27 1.292(19) . ?
N7 C11 1.377(9) . ?
C9 N6 1.358(10) . ?
C9 C8 1.381(11) . ?
C13 C12 1.368(10) . ?
C13 H13 0.9300 . ?
C19 C16 1.387(13) . ?
C11 C12 1.443(11) . ?
C14 C15 1.370(12) . ?
C14 H14 0.9300 . ?
C16 N12 1.316(14) . ?
C16 H16 0.9300 . ?
N12 C17 1.341(16) . ?
N6 C6 1.328(11) . ?
N4 C4 1.344(17) . ?
C5 C4 1.369(16) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C1 C1 1.95(2) 4_654 ?
C17 H17 0.9300 . ?
C25 O5 1.234(13) . ?
C25 O6 1.289(13) . ?
C25 C26 1.490(11) . ?
O10 C29 1.318(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C26 C26 1.541(17) 4_554 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 H15 0.9300 . ?
N5 C8 1.338(10) . ?
N5 C7 1.348(11) . ?
C8 H8 0.9300 . ?
C7 C6 1.414(12) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C30 C30 1.49(3) 4 ?
C30 C29 1.55(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28 C27 1.57(2) . ?
C28 C28 1.62(4) 4_655 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O12 O12 1.04(3) 3 ?
O11 O11 1.34(5) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd2 N14 107.8(3) . 7 ?
O2 Cd2 N1 123.9(3) . . ?
N14 Cd2 N1 90.9(3) 7 . ?
O2 Cd2 O3 97.82(18) . 7 ?
N14 Cd2 O3 125.7(3) 7 7 ?
N1 Cd2 O3 113.2(2) . 7 ?
O2 Cd2 O4 148.65(18) . 7 ?
N14 Cd2 O4 86.9(3) 7 7 ?
N1 Cd2 O4 82.1(2) . 7 ?
O3 Cd2 O4 52.44(16) 7 7 ?
O2 Cd2 O1 52.18(17) . . ?
N14 Cd2 O1 82.1(3) 7 . ?
N1 Cd2 O1 80.5(2) . . ?
O3 Cd2 O1 146.71(16) 7 . ?
O4 Cd2 O1 159.16(16) 7 . ?
O2 Cd2 N3 79.8(3) . . ?
N14 Cd2 N3 155.4(3) 7 . ?
N1 Cd2 N3 66.3(3) . . ?
O3 Cd2 N3 74.5(2) 7 . ?
O4 Cd2 N3 98.4(2) 7 . ?
O1 Cd2 N3 84.9(2) . . ?
O2 Cd2 N13 76.1(2) . 7 ?
N14 Cd2 N13 66.4(3) 7 7 ?
N1 Cd2 N13 154.7(3) . 7 ?
O3 Cd2 N13 75.0(2) 7 7 ?
O4 Cd2 N13 85.4(2) 7 7 ?
O1 Cd2 N13 106.1(2) . 7 ?
N3 Cd2 N13 137.7(3) . 7 ?
N8 Cd4 O9 109.2(3) 3 . ?
N8 Cd4 N9 89.5(2) 3 . ?
O9 Cd4 N9 126.9(3) . . ?
N8 Cd4 O8 125.2(3) 3 . ?
O9 Cd4 O8 97.9(4) . . ?
N9 Cd4 O8 111.0(3) . . ?
N8 Cd4 O7 82.0(3) 3 . ?
O9 Cd4 O7 148.0(3) . . ?
N9 Cd4 O7 81.7(3) . . ?
O8 Cd4 O7 53.8(4) . . ?
N8 Cd4 O10 80.4(3) 3 . ?
O9 Cd4 O10 53.8(3) . . ?
N9 Cd4 O10 83.1(3) . . ?
O8 Cd4 O10 149.3(4) . . ?
O7 Cd4 O10 156.8(3) . . ?
N8 Cd4 N10 155.7(2) 3 . ?
O9 Cd4 N10 77.9(3) . . ?
N9 Cd4 N10 68.8(2) . . ?
O8 Cd4 N10 74.8(3) . . ?
O7 Cd4 N10 104.4(3) . . ?
O10 Cd4 N10 86.2(3) . . ?
O1 Cd1 O4 113.3(2) . 6_554 ?
O1 Cd1 O5 141.1(3) . . ?
O4 Cd1 O5 100.9(2) 6_554 . ?
O1 Cd1 N5 86.9(3) . . ?
O4 Cd1 N5 88.5(2) 6_554 . ?
O5 Cd1 N5 112.7(3) . . ?
O1 Cd1 O6 101.8(2) . . ?
O4 Cd1 O6 141.3(3) 6_554 . ?
O5 Cd1 O6 54.6(2) . . ?
N5 Cd1 O6 77.4(3) . . ?
O1 Cd1 N11 85.9(3) . 6_554 ?
O4 Cd1 N11 87.1(2) 6_554 6_554 ?
O5 Cd1 N11 77.7(3) . 6_554 ?
N5 Cd1 N11 169.3(3) . 6_554 ?
O6 Cd1 N11 111.9(3) . 6_554 ?
O1 Cd1 C25 124.3(3) . . ?
O4 Cd1 C25 122.4(3) 6_554 . ?
O5 Cd1 C25 26.6(3) . . ?
N5 Cd1 C25 95.7(4) . . ?
O6 Cd1 C25 28.0(3) . . ?
N11 Cd1 C25 94.9(4) 6_554 . ?
O7 Cd3 O7 113.7(4) 3 . ?
O7 Cd3 N4 87.3(4) 3 3 ?
O7 Cd3 N4 85.9(4) . 3 ?
O7 Cd3 N4 85.9(4) 3 . ?
O7 Cd3 N4 87.3(4) . . ?
N4 Cd3 N4 167.6(4) 3 . ?
O7 Cd3 O12 110.9(4) 3 . ?
O7 Cd3 O12 135.4(5) . . ?
N4 Cd3 O12 97.2(6) 3 . ?
N4 Cd3 O12 94.9(6) . . ?
O7 Cd3 O12 135.4(5) 3 3 ?
O7 Cd3 O12 110.9(4) . 3 ?
N4 Cd3 O12 94.9(6) 3 3 ?
N4 Cd3 O12 97.2(6) . 3 ?
O12 Cd3 O12 24.6(8) . 3 ?
O10 Cd5 O10 111.3(3) . 3 ?
O10 Cd5 N12 85.0(3) . . ?
O10 Cd5 N12 89.7(3) 3 . ?
O10 Cd5 N12 89.7(3) . 3 ?
O10 Cd5 N12 85.0(3) 3 3 ?
N12 Cd5 N12 170.6(4) . 3 ?
O10 Cd5 O11 108.3(6) . 3 ?
O10 Cd5 O11 140.3(6) 3 3 ?
N12 Cd5 O11 94.3(6) . 3 ?
N12 Cd5 O11 94.7(6) 3 3 ?
O10 Cd5 O11 140.3(6) . . ?
O10 Cd5 O11 108.3(6) 3 . ?
N12 Cd5 O11 94.7(6) . . ?
N12 Cd5 O11 94.3(6) 3 . ?
O11 Cd5 O11 32.1(12) 3 . ?
C1 N1 N1 102.4(7) . 4_654 ?
C1 N1 Cd2 123.2(7) . . ?
N1 N1 Cd2 132.8(3) 4_654 . ?
C21 O1 Cd1 138.6(5) . . ?
C21 O1 Cd2 87.6(4) . . ?
Cd1 O1 Cd2 133.8(2) . . ?
N14 C20 N15 116.1(9) . . ?
N14 C20 C19 119.5(9) . . ?
N15 C20 C19 124.4(8) . . ?
N14 C20 C20 75.8(6) . 4 ?
N15 C20 C20 40.3(5) . 4 ?
C19 C20 C20 164.7(5) . 4 ?
C19 N13 C18 116.4(9) . . ?
C19 N13 Cd2 111.7(6) . 7_455 ?
C18 N13 Cd2 130.2(8) . 7_455 ?
N3 C2 C3 122.4(10) . . ?
N3 C2 C1 118.3(8) . . ?
C3 C2 C1 119.3(10) . . ?
C20 N14 N14 104.2(6) . 4 ?
C20 N14 Cd2 121.0(7) . 7_455 ?
N14 N14 Cd2 132.7(3) 4 7_455 ?
N13 C18 C17 121.4(12) . . ?
N13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C2 N3 C5 115.4(9) . . ?
C2 N3 Cd2 113.2(6) . . ?
C5 N3 Cd2 130.1(8) . . ?
N4 C3 C2 124.5(12) . . ?
N4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C20 N15 C20 99.3(11) 4 . ?
C24 O3 Cd2 97.3(4) . 7_455 ?
C23 C22 C21 116.1(7) . . ?
C23 C22 H22A 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C21 O2 Cd2 101.8(5) . . ?
C27 O8 Cd4 96.3(8) . . ?
C29 O9 Cd4 98.1(7) . . ?
C11 N9 N8 106.5(6) . . ?
C11 N9 Cd4 117.3(5) . . ?
N8 N9 Cd4 135.7(4) . . ?
O1 C21 O2 118.2(6) . . ?
O1 C21 C22 121.1(6) . . ?
O2 C21 C22 120.7(7) . . ?
O3 C24 O4 116.2(6) . . ?
O3 C24 C23 123.0(6) . . ?
O4 C24 C23 120.7(6) . . ?
N7 C10 N8 113.3(6) . . ?
N7 C10 C9 124.4(6) . . ?
N8 C10 C9 122.3(6) . . ?
C15 N10 C12 115.6(7) . . ?
C15 N10 Cd4 130.2(6) . . ?
C12 N10 Cd4 113.1(5) . . ?
N9 N8 C10 105.6(5) . . ?
N9 N8 Cd4 133.1(4) . 3 ?
C10 N8 Cd4 120.6(5) . 3 ?
C24 O4 Cd1 134.4(5) . 6 ?
C24 O4 Cd2 93.9(4) . 7_455 ?
Cd1 O4 Cd2 131.1(2) 6 7_455 ?
C1 N2 C1 97.9(12) . 4_654 ?
C13 N11 C14 117.1(7) . . ?
C13 N11 Cd1 112.7(5) . 6 ?
C14 N11 Cd1 129.8(6) . 6 ?
C27 O7 Cd3 140.4(9) . . ?
C27 O7 Cd4 85.7(8) . . ?
Cd3 O7 Cd4 133.8(4) . . ?
C10 N7 C11 101.7(6) . . ?
N6 C9 C8 122.5(8) . . ?
N6 C9 C10 116.9(7) . . ?
C8 C9 C10 120.5(7) . . ?
N11 C13 C12 121.7(7) . . ?
N11 C13 H13 119.2 . . ?
C12 C13 H13 119.1 . . ?
N13 C19 C16 121.4(10) . . ?
N13 C19 C20 117.9(8) . . ?
C16 C19 C20 120.6(9) . . ?
N9 C11 N7 112.8(7) . . ?
N9 C11 C12 124.5(7) . . ?
N7 C11 C12 122.7(7) . . ?
C13 C12 N10 121.6(7) . . ?
C13 C12 C11 123.7(7) . . ?
N10 C12 C11 114.6(7) . . ?
N11 C14 C15 120.3(9) . . ?
N11 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N12 C16 C19 123.8(12) . . ?
N12 C16 H16 118.1 . . ?
C19 C16 H16 118.1 . . ?
C16 N12 C17 114.3(10) . . ?
C16 N12 Cd5 114.9(9) . . ?
C17 N12 Cd5 130.7(7) . . ?
C6 N6 C9 116.4(7) . . ?
C3 N4 C4 114.0(10) . . ?
C3 N4 Cd3 115.3(9) . . ?
C4 N4 Cd3 130.5(8) . . ?
C4 C5 N3 121.3(13) . . ?
C4 C5 H5 119.4 . . ?
N3 C5 H5 119.4 . . ?
N4 C4 C5 122.4(12) . . ?
N4 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
N2 C1 N1 118.6(11) . . ?
N2 C1 C2 125.0(8) . . ?
N1 C1 C2 116.3(10) . . ?
N2 C1 C1 41.1(6) . 4_654 ?
N1 C1 C1 77.6(7) . 4_654 ?
C2 C1 C1 166.1(5) . 4_654 ?
N12 C17 C18 122.6(11) . . ?
N12 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
O5 C25 O6 120.2(8) . . ?
O5 C25 C26 118.1(9) . . ?
O6 C25 C26 121.7(9) . . ?
O5 C25 Cd1 58.7(5) . . ?
O6 C25 Cd1 61.5(5) . . ?
C26 C25 Cd1 176.4(8) . . ?
C29 O10 Cd5 140.6(7) . . ?
C29 O10 Cd4 84.1(7) . . ?
Cd5 O10 Cd4 135.3(3) . . ?
C22 C23 C24 115.6(7) . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C25 C26 C26 113.0(10) . 4_554 ?
C25 C26 H26A 109.0 . . ?
C26 C26 H26A 109.0 4_554 . ?
C25 C26 H26B 109.0 . . ?
C26 C26 H26B 109.0 4_554 . ?
H26A C26 H26B 107.8 . . ?
C25 O6 Cd1 90.5(6) . . ?
C25 O5 Cd1 94.7(6) . . ?
N10 C15 C14 123.6(9) . . ?
N10 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C8 N5 C7 118.1(7) . . ?
C8 N5 Cd1 112.1(5) . . ?
C7 N5 Cd1 129.7(6) . . ?
N5 C8 C9 120.8(8) . . ?
N5 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N5 C7 C6 120.2(8) . . ?
N5 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N6 C6 C7 121.9(8) . . ?
N6 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C30 C30 C29 115(2) 4 . ?
C30 C30 H30A 108.5 4 . ?
C29 C30 H30A 108.5 . . ?
C30 C30 H30B 108.5 4 . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C27 C28 C28 108(2) . 4_655 ?
C27 C28 H28A 110.0 . . ?
C28 C28 H28A 110.0 4_655 . ?
C27 C28 H28B 110.0 . . ?
C28 C28 H28B 110.0 4_655 . ?
H28A C28 H28B 108.4 . . ?
O9 C29 O10 124.0(10) . . ?
O9 C29 C30 121.6(12) . . ?
O10 C29 C30 114.4(12) . . ?
O8 C27 O7 124.0(12) . . ?
O8 C27 C28 122.8(15) . . ?
O7 C27 C28 113.1(16) . . ?
O12 O12 Cd3 77.7(4) 3 . ?
O11 O11 Cd5 74.0(6) 3 . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.561
_refine_diff_density_rms         0.205
_database_code_depnum_ccdc_archive 'CCDC 1007276'
#######################################################################
#
#                 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            
# Hydrogen atoms on the water molecules are not included.
'C50 H28 Cd4 N21 O14'
_chemical_formula_weight         1596.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   25.901(6)
_cell_length_b                   12.953(3)
_cell_length_c                   36.822(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.234(3)
_cell_angle_gamma                90.00
_cell_volume                     11592(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12327
_cell_measurement_theta_min      2.2906
_cell_measurement_theta_max      27.5165

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6232
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_T_max  0.8029
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42463
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.51
_reflns_number_total             13174
_reflns_number_gt                10874
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (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)+(0.0940P)²+0.9998P] 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         13174
_refine_ls_number_parameters     803
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cd2 Cd 0.047239(13) 0.08374(2) 0.129085(10) 0.03006(10) Uani 1 1 d . . .
Cd3 Cd 0.098303(13) 0.40546(2) 0.164013(9) 0.03050(10) Uani 1 1 d . . .
Cd4 Cd 0.239243(12) 0.61393(2) 0.027249(9) 0.03027(10) Uani 1 1 d . . .
Cd1 Cd 0.084947(12) -0.24517(2) 0.181375(9) 0.03026(10) Uani 1 1 d . . .
N14 N 0.16556(15) 0.4793(3) 0.13249(11) 0.0329(8) Uani 1 1 d . . .
N10 N 0.13691(16) 0.2543(3) 0.06929(11) 0.0332(8) Uani 1 1 d . . .
C19 C 0.2254(2) 0.5945(4) 0.11675(15) 0.0406(11) Uani 1 1 d . . .
H19 H 0.2448 0.6563 0.1223 0.049 Uiso 1 1 calc R . .
C41 C 0.21774(19) 0.9062(4) 0.07818(14) 0.0331(10) Uani 1 1 d . . .
N8 N 0.05767(16) 0.0193(3) 0.06605(12) 0.0372(9) Uani 1 1 d . . .
C17 C 0.17070(18) 0.4184(3) 0.10454(12) 0.0295(9) Uani 1 1 d . . .
C36 C 0.18734(18) 0.8813(4) 0.10127(13) 0.0312(9) Uani 1 1 d . . .
H36 H 0.1719 0.8159 0.0997 0.037 Uiso 1 1 calc R . .
C16 C 0.13943(18) 0.3215(3) 0.09700(13) 0.0298(9) Uani 1 1 d . . .
N12 N 0.11080(15) 0.2941(3) 0.11961(11) 0.0311(8) Uani 1 1 d . . .
N13 N 0.22921(17) 0.5362(3) 0.08813(13) 0.0403(9) Uani 1 1 d . . .
C15 C 0.10372(18) 0.1814(3) 0.07518(12) 0.0306(9) Uani 1 1 d . . .
C33 C 0.01958(19) 0.1981(3) 0.22493(14) 0.0329(9) Uani 1 1 d . . .
C12 C 0.0592(3) -0.0894(4) 0.01472(18) 0.0555(15) Uani 1 1 d . . .
H12 H 0.0476 -0.1511 0.0015 0.067 Uiso 1 1 calc R . .
C20 C 0.1938(2) 0.5668(4) 0.13853(15) 0.0386(11) Uani 1 1 d . . .
H20 H 0.1923 0.6108 0.1581 0.046 Uiso 1 1 calc R . .
N11 N 0.08719(15) 0.2027(3) 0.10492(11) 0.0323(8) Uani 1 1 d . . .
C32 C 0.0000 0.2527(5) 0.2500 0.0311(13) Uani 1 2 d S . .
C37 C 0.17982(17) 0.9534(3) 0.12677(13) 0.0305(9) Uani 1 1 d . . .
C39 C 0.2355(2) 1.0734(4) 0.10792(18) 0.0507(14) Uani 1 1 d . . .
H39 H 0.2522 1.1379 0.1106 0.061 Uiso 1 1 calc R . .
C11 C 0.0439(2) -0.0674(4) 0.04610(16) 0.0452(12) Uani 1 1 d . . .
H11 H 0.0230 -0.1156 0.0536 0.054 Uiso 1 1 calc R . .
C38 C 0.2044(2) 1.0483(4) 0.13034(15) 0.0409(11) Uani 1 1 d . . .
H38 H 0.2001 1.0959 0.1480 0.049 Uiso 1 1 calc R . .
N9 N 0.0898(2) -0.0258(4) 0.00275(15) 0.0554(12) Uani 1 1 d . . .
C14 C 0.08777(19) 0.0855(3) 0.05385(14) 0.0333(10) Uani 1 1 d . . .
C35 C 0.0000 0.0366(6) 0.2500 0.058(2) Uani 1 2 d S . .
C18 C 0.20240(19) 0.4459(4) 0.08263(14) 0.0361(10) Uani 1 1 d . . .
H18 H 0.2052 0.4009 0.0637 0.043 Uiso 1 1 calc R . .
C34 C 0.0187(3) 0.0910(4) 0.22497(17) 0.0463(13) Uani 1 1 d . . .
H34 H 0.0310 0.0551 0.2076 0.056 Uiso 1 1 calc R . .
C40 C 0.2420(2) 1.0035(5) 0.08135(16) 0.0499(13) Uani 1 1 d . . .
H40 H 0.2624 1.0212 0.0658 0.060 Uiso 1 1 calc R . .
N6 N -0.05231(15) 0.1175(3) 0.09510(13) 0.0355(9) Uani 1 1 d . . .
O1 O 0.04694(17) 0.3531(3) 0.20193(12) 0.0486(9) Uani 1 1 d . . .
N3 N 0.01007(15) -0.1350(3) 0.16214(12) 0.0325(8) Uani 1 1 d . . .
N4 N -0.08195(16) -0.1166(3) 0.13907(15) 0.0448(11) Uani 1 1 d . . .
O6 O 0.2027(2) 0.7414(3) 0.04956(14) 0.0632(12) Uani 1 1 d . . .
N5 N -0.00216(15) -0.0474(3) 0.14029(12) 0.0341(8) Uani 1 1 d . . .
N1 N 0.00472(17) -0.3259(3) 0.19303(13) 0.0411(9) Uani 1 1 d . . .
C31 C 0.04125(19) 0.2568(4) 0.19781(14) 0.0355(10) Uani 1 1 d . . .
O2 O 0.05457(17) 0.2079(3) 0.17329(12) 0.0559(11) Uani 1 1 d . . .
C6 C -0.05633(18) -0.0398(4) 0.12773(15) 0.0368(10) Uani 1 1 d . . .
C7 C -0.08465(17) 0.0438(3) 0.10125(15) 0.0339(10) Uani 1 1 d . . .
C43 C 0.14436(18) 0.9239(4) 0.15049(14) 0.0339(10) Uani 1 1 d . . .
C5 C -0.03873(19) -0.1739(4) 0.15985(15) 0.0384(11) Uani 1 1 d . . .
C13 C 0.1044(2) 0.0619(4) 0.02281(15) 0.0460(12) Uani 1 1 d . . .
H13 H 0.1264 0.1088 0.0157 0.055 Uiso 1 1 calc R . .
C42 C 0.22535(19) 0.8275(4) 0.05055(14) 0.0390(11) Uani 1 1 d . . .
C50 C 0.1630(2) 0.4840(4) -0.01584(15) 0.0436(12) Uani 1 1 d . . .
C1 C 0.0019(2) -0.4211(4) 0.20440(18) 0.0513(14) Uani 1 1 d . . .
H1 H 0.0341 -0.4584 0.2160 0.062 Uiso 1 1 calc R . .
C4 C -0.0425(2) -0.2750(4) 0.17603(16) 0.0408(11) Uani 1 1 d . . .
O3 O 0.12506(13) 0.9946(3) 0.16550(10) 0.0399(8) Uani 1 1 d . . .
O7 O 0.14948(15) 0.5754(3) -0.01311(13) 0.0547(10) Uani 1 1 d . . .
N18 N 0.13600(15) 0.6250(3) 0.21813(11) 0.0310(8) Uani 1 1 d . . .
O8 O 0.21103(14) 0.4505(3) 0.00096(11) 0.0476(9) Uani 1 1 d . . .
N15 N 0.17081(17) 0.3185(3) 0.21962(13) 0.0386(9) Uani 1 1 d . . .
N17 N 0.14100(15) 0.5224(3) 0.21271(11) 0.0317(8) Uani 1 1 d . . .
O9 O -0.02383(15) 0.5223(3) -0.12223(12) 0.0539(10) Uani 1 1 d . . .
N7 N -0.16605(15) 0.1185(3) 0.05780(13) 0.0404(10) Uani 1 1 d . . .
N20 N 0.13876(17) 0.8195(3) 0.24658(12) 0.0411(9) Uani 1 1 d . . .
C26 C 0.16863(17) 0.6441(4) 0.25416(13) 0.0319(9) Uani 1 1 d . . .
O4 O 0.13593(17) 0.8298(3) 0.15265(13) 0.0526(10) Uani 1 1 d . . .
O10 O -0.06129(15) 0.3656(3) -0.13255(11) 0.0545(10) Uani 1 1 d . . .
C23 C 0.19123(19) 0.3776(4) 0.25092(14) 0.0362(10) Uani 1 1 d . . .
C44 C 0.1194(2) 0.4113(4) -0.03953(15) 0.0428(12) Uani 1 1 d . . .
C27 C 0.17120(19) 0.7483(4) 0.26979(14) 0.0352(10) Uani 1 1 d . . .
C25 C 0.17729(18) 0.4876(4) 0.24607(13) 0.0327(9) Uani 1 1 d . . .
C45 C 0.07108(19) 0.4508(4) -0.06600(14) 0.0385(11) Uani 1 1 d . . .
H45 H 0.0665 0.5218 -0.0695 0.046 Uiso 1 1 calc R . .
C8 C -0.14107(18) 0.0446(4) 0.08311(16) 0.0406(12) Uani 1 1 d . . .
H8 H -0.1621 -0.0073 0.0886 0.049 Uiso 1 1 calc R . .
C10 C -0.07797(19) 0.1919(4) 0.07041(16) 0.0400(11) Uani 1 1 d . . .
H10 H -0.0572 0.2457 0.0659 0.048 Uiso 1 1 calc R . .
C9 C -0.13418(19) 0.1922(4) 0.05120(16) 0.0421(12) Uani 1 1 d . . .
H9 H -0.1501 0.2442 0.0335 0.051 Uiso 1 1 calc R . .
N2 N -0.0960(2) -0.4167(4) 0.1832(2) 0.0778(19) Uani 1 1 d . . .
C22 C 0.1818(2) 0.2168(4) 0.22435(19) 0.0493(13) Uani 1 1 d . . .
H22 H 0.1673 0.1721 0.2035 0.059 Uiso 1 1 calc R . .
C49 C 0.1261(3) 0.3048(5) -0.03423(17) 0.0620(17) Uani 1 1 d . . .
H49 H 0.1584 0.2780 -0.0167 0.074 Uiso 1 1 calc R . .
C51 C -0.0225(2) 0.4248(4) -0.11645(14) 0.0411(11) Uani 1 1 d . . .
C30 C 0.1402(3) 0.9141(4) 0.26098(19) 0.0581(16) Uani 1 1 d . . .
H30 H 0.1188 0.9658 0.2454 0.070 Uiso 1 1 calc R . .
O5 O 0.2554(2) 0.8435(4) 0.03177(14) 0.0704(13) Uani 1 1 d . . .
C3 C -0.0919(2) -0.3221(5) 0.1722(2) 0.0659(19) Uani 1 1 d . . .
H3 H -0.1241 -0.2845 0.1611 0.079 Uiso 1 1 calc R . .
C2 C -0.0492(3) -0.4672(5) 0.1993(2) 0.074(2) Uani 1 1 d . . .
H2 H -0.0501 -0.5349 0.2074 0.089 Uiso 1 1 calc R . .
N19 N 0.19597(16) 0.5614(3) 0.27320(12) 0.0379(9) Uani 1 1 d . . .
C46 C 0.0296(2) 0.3839(4) -0.08717(14) 0.0393(11) Uani 1 1 d . . .
N16 N 0.2347(2) 0.2365(4) 0.29060(18) 0.0673(16) Uani 1 1 d . . .
N21 N 0.2069(2) 0.8690(4) 0.32191(15) 0.0593(13) Uani 1 1 d . . .
C28 C 0.2059(2) 0.7753(4) 0.30716(16) 0.0484(13) Uani 1 1 d . . .
H28 H 0.2294 0.7253 0.3223 0.058 Uiso 1 1 calc R . .
C24 C 0.2231(3) 0.3368(4) 0.28620(18) 0.0584(16) Uani 1 1 d . . .
H24 H 0.2368 0.3806 0.3074 0.070 Uiso 1 1 calc R . .
C47 C 0.0357(3) 0.2787(4) -0.08079(16) 0.0587(17) Uani 1 1 d . . .
H47 H 0.0072 0.2341 -0.0937 0.070 Uiso 1 1 calc R . .
C21 C 0.2139(2) 0.1787(5) 0.2593(2) 0.0579(16) Uani 1 1 d . . .
H21A H 0.2215 0.1084 0.2613 0.069 Uiso 1 1 calc R . .
C29 C 0.1728(3) 0.9375(5) 0.2986(2) 0.0604(16) Uani 1 1 d . . .
H29 H 0.1708 1.0035 0.3080 0.072 Uiso 1 1 calc R . .
C48 C 0.0845(3) 0.2398(5) -0.05509(19) 0.072(2) Uani 1 1 d . . .
H48 H 0.0892 0.1688 -0.0519 0.086 Uiso 1 1 calc R . .
O12 O -0.0158(5) 0.3478(7) 0.0086(4) 0.205(6) Uani 1 1 d . . .
O13 O -0.1350(4) 0.2177(13) 0.1544(4) 0.229(7) Uani 1 1 d . . .
O14 O -0.1272(6) -0.6456(18) 0.1319(5) 0.315(11) Uani 1 1 d . . .
O11 O -0.0719(5) 0.4146(12) -0.0389(4) 0.256(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 N11 2.208(4) . ?
Cd2 O2 2.249(4) . ?
Cd2 N5 2.248(4) . ?
Cd2 O3 2.307(3) 1_545 ?
Cd2 N6 2.485(4) . ?
Cd2 N8 2.567(4) . ?
Cd3 O9 2.216(4) 5_565 ?
Cd3 N12 2.286(4) . ?
Cd3 N17 2.316(4) . ?
Cd3 O1 2.338(3) . ?
Cd3 N15 2.516(4) . ?
Cd3 N14 2.588(4) . ?
Cd4 O6 2.199(4) . ?
Cd4 O5 2.292(4) 7_565 ?
Cd4 N7 2.319(4) 3 ?
Cd4 O8 2.337(4) . ?
Cd4 O7 2.340(4) . ?
Cd4 N13 2.551(4) . ?
Cd4 C50 2.661(5) . ?
Cd1 O4 2.184(3) 1_545 ?
Cd1 N18 2.274(4) 1_545 ?
Cd1 O10 2.298(4) 5 ?
Cd1 N3 2.313(4) . ?
Cd1 N20 2.469(4) 1_545 ?
Cd1 N1 2.493(4) . ?
N14 C20 1.325(6) . ?
N14 C17 1.340(6) . ?
N10 C16 1.326(6) . ?
N10 C15 1.343(5) . ?
C19 N13 1.328(7) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C41 C36 1.382(6) . ?
C41 C40 1.395(7) . ?
C41 C42 1.501(7) . ?
N8 C11 1.321(6) . ?
N8 C14 1.337(6) . ?
C17 C18 1.382(6) . ?
C17 C16 1.467(6) . ?
C36 C37 1.385(6) . ?
C36 H36 0.9300 . ?
C16 N12 1.340(5) . ?
N12 N11 1.356(5) . ?
N13 C18 1.340(6) . ?
C15 N11 1.335(5) . ?
C15 C14 1.451(6) . ?
C33 C34 1.388(6) . ?
C33 C32 1.390(5) . ?
C33 C31 1.509(6) . ?
C12 N9 1.320(8) . ?
C12 C11 1.375(8) . ?
C12 H12 0.9300 . ?
C20 H20 0.9300 . ?
C32 C33 1.390(5) 2 ?
C37 C38 1.369(6) . ?
C37 C43 1.519(6) . ?
C39 C38 1.376(7) . ?
C39 C40 1.386(8) . ?
C39 H39 0.9300 . ?
C11 H11 0.9300 . ?
C38 H38 0.9300 . ?
N9 C13 1.337(7) . ?
C14 C13 1.387(7) . ?
C35 C34 1.374(6) 2 ?
C35 C34 1.374(6) . ?
C18 H18 0.9300 . ?
C34 H34 0.9300 . ?
C40 H40 0.9300 . ?
N6 C10 1.333(6) . ?
N6 C7 1.341(6) . ?
O1 C31 1.259(6) . ?
N3 C5 1.336(6) . ?
N3 N5 1.364(5) . ?
N4 C5 1.340(6) . ?
N4 C6 1.340(6) . ?
O6 C42 1.255(6) . ?
N5 C6 1.320(6) . ?
N1 C1 1.312(7) . ?
N1 C4 1.340(6) . ?
C31 O2 1.246(6) . ?
C6 C7 1.471(6) . ?
C7 C8 1.381(6) . ?
C43 O4 1.246(6) . ?
C43 O3 1.259(5) . ?
C5 C4 1.456(7) . ?
C13 H13 0.9300 . ?
C42 O5 1.225(6) . ?
C50 O7 1.249(6) . ?
C50 O8 1.258(6) . ?
C50 C44 1.497(7) . ?
C1 C2 1.403(8) . ?
C1 H1 0.9300 . ?
C4 C3 1.380(7) . ?
O3 Cd2 2.307(3) 1_565 ?
N18 C26 1.327(6) . ?
N18 N17 1.356(5) . ?
N18 Cd1 2.274(4) 1_565 ?
N15 C23 1.331(6) . ?
N15 C22 1.346(7) . ?
N17 C25 1.341(6) . ?
O9 C51 1.279(6) . ?
O9 Cd3 2.216(4) 5_565 ?
N7 C8 1.336(6) . ?
N7 C9 1.338(6) . ?
N7 Cd4 2.319(4) 3_445 ?
N20 C30 1.331(7) . ?
N20 C27 1.338(6) . ?
N20 Cd1 2.469(4) 1_565 ?
C26 N19 1.340(6) . ?
C26 C27 1.459(6) . ?
O4 Cd1 2.184(3) 1_565 ?
O10 C51 1.239(6) . ?
O10 Cd1 2.298(4) 5 ?
C23 C24 1.381(7) . ?
C23 C25 1.466(6) . ?
C44 C45 1.392(7) . ?
C44 C49 1.396(8) . ?
C27 C28 1.403(7) . ?
C25 N19 1.346(6) . ?
C45 C46 1.392(6) . ?
C45 H45 0.9300 . ?
C8 H8 0.9300 . ?
C10 C9 1.381(7) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
N2 C3 1.307(8) . ?
N2 C2 1.324(9) . ?
C22 C21 1.360(9) . ?
C22 H22 0.9300 . ?
C49 C48 1.373(8) . ?
C49 H49 0.9300 . ?
C51 C46 1.503(7) . ?
C30 C29 1.383(9) . ?
C30 H30 0.9300 . ?
O5 Cd4 2.292(4) 7_565 ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C46 C47 1.382(8) . ?
N16 C21 1.322(9) . ?
N16 C24 1.332(7) . ?
N21 C28 1.326(7) . ?
N21 C29 1.335(8) . ?
C28 H28 0.9300 . ?
C24 H24 0.9300 . ?
C47 C48 1.385(9) . ?
C47 H47 0.9300 . ?
C21 H21A 0.9300 . ?
C29 H29 0.9300 . ?
C48 H48 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
N11 Cd2 O2 81.88(14) . . ?
N11 Cd2 N5 167.65(15) . . ?
O2 Cd2 N5 108.55(14) . . ?
N11 Cd2 O3 98.42(14) . 1_545 ?
O2 Cd2 O3 95.68(15) . 1_545 ?
N5 Cd2 O3 87.34(13) . 1_545 ?
N11 Cd2 N6 102.91(13) . . ?
O2 Cd2 N6 92.96(15) . . ?
N5 Cd2 N6 70.63(13) . . ?
O3 Cd2 N6 157.91(13) 1_545 . ?
N11 Cd2 N8 69.63(13) . . ?
O2 Cd2 N8 151.39(13) . . ?
N5 Cd2 N8 99.49(14) . . ?
O3 Cd2 N8 91.08(12) 1_545 . ?
N6 Cd2 N8 90.99(13) . . ?
O9 Cd3 N12 94.27(15) 5_565 . ?
O9 Cd3 N17 109.22(14) 5_565 . ?
N12 Cd3 N17 144.98(13) . . ?
O9 Cd3 O1 89.93(15) 5_565 . ?
N12 Cd3 O1 119.65(13) . . ?
N17 Cd3 O1 86.87(14) . . ?
O9 Cd3 N15 168.44(14) 5_565 . ?
N12 Cd3 N15 92.81(14) . . ?
N17 Cd3 N15 68.94(13) . . ?
O1 Cd3 N15 78.63(14) . . ?
O9 Cd3 N14 95.26(14) 5_565 . ?
N12 Cd3 N14 68.20(12) . . ?
N17 Cd3 N14 83.69(13) . . ?
O1 Cd3 N14 170.30(13) . . ?
N15 Cd3 N14 95.85(13) . . ?
O6 Cd4 O5 110.39(17) . 7_565 ?
O6 Cd4 N7 108.65(17) . 3 ?
O5 Cd4 N7 93.07(17) 7_565 3 ?
O6 Cd4 O8 136.16(15) . . ?
O5 Cd4 O8 86.45(16) 7_565 . ?
N7 Cd4 O8 110.53(14) 3 . ?
O6 Cd4 O7 86.30(16) . . ?
O5 Cd4 O7 79.72(17) 7_565 . ?
N7 Cd4 O7 164.96(15) 3 . ?
O8 Cd4 O7 56.22(13) . . ?
O6 Cd4 N13 77.29(15) . . ?
O5 Cd4 N13 170.36(16) 7_565 . ?
N7 Cd4 N13 89.76(14) 3 . ?
O8 Cd4 N13 83.93(13) . . ?
O7 Cd4 N13 95.34(14) . . ?
O6 Cd4 C50 111.79(18) . . ?
O5 Cd4 C50 82.09(17) 7_565 . ?
N7 Cd4 C50 138.37(16) 3 . ?
O8 Cd4 C50 28.22(14) . . ?
O7 Cd4 C50 28.00(14) . . ?
N13 Cd4 C50 89.67(15) . . ?
O4 Cd1 N18 107.00(14) 1_545 1_545 ?
O4 Cd1 O10 87.99(15) 1_545 5 ?
N18 Cd1 O10 84.63(14) 1_545 5 ?
O4 Cd1 N3 99.27(14) 1_545 . ?
N18 Cd1 N3 153.12(13) 1_545 . ?
O10 Cd1 N3 102.16(15) 5 . ?
O4 Cd1 N20 95.03(16) 1_545 1_545 ?
N18 Cd1 N20 69.86(13) 1_545 1_545 ?
O10 Cd1 N20 154.10(14) 5 1_545 ?
N3 Cd1 N20 102.72(14) . 1_545 ?
O4 Cd1 N1 161.71(16) 1_545 . ?
N18 Cd1 N1 86.26(13) 1_545 . ?
O10 Cd1 N1 80.63(14) 5 . ?
N3 Cd1 N1 69.57(13) . . ?
N20 Cd1 N1 101.47(15) 1_545 . ?
C20 N14 C17 115.9(4) . . ?
C20 N14 Cd3 131.2(3) . . ?
C17 N14 Cd3 112.8(3) . . ?
C16 N10 C15 101.6(4) . . ?
N13 C19 C20 122.5(4) . . ?
N13 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C36 C41 C40 119.7(4) . . ?
C36 C41 C42 119.6(4) . . ?
C40 C41 C42 120.6(4) . . ?
C11 N8 C14 115.7(4) . . ?
C11 N8 Cd2 133.4(3) . . ?
C14 N8 Cd2 110.6(3) . . ?
N14 C17 C18 122.2(4) . . ?
N14 C17 C16 117.0(4) . . ?
C18 C17 C16 120.7(4) . . ?
C41 C36 C37 120.2(4) . . ?
C41 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
N10 C16 N12 114.4(4) . . ?
N10 C16 C17 125.8(4) . . ?
N12 C16 C17 119.8(4) . . ?
C16 N12 N11 104.7(3) . . ?
C16 N12 Cd3 121.5(3) . . ?
N11 N12 Cd3 132.9(3) . . ?
C19 N13 C18 116.1(4) . . ?
C19 N13 Cd4 122.1(3) . . ?
C18 N13 Cd4 114.6(3) . . ?
N11 C15 N10 113.1(4) . . ?
N11 C15 C14 120.6(4) . . ?
N10 C15 C14 126.3(4) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 C31 121.0(4) . . ?
C32 C33 C31 119.2(4) . . ?
N9 C12 C11 122.1(5) . . ?
N9 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N14 C20 C19 122.0(5) . . ?
N14 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C15 N11 N12 106.2(3) . . ?
C15 N11 Cd2 121.0(3) . . ?
N12 N11 Cd2 131.1(3) . . ?
C33 C32 C33 118.9(6) . 2 ?
C38 C37 C36 120.1(4) . . ?
C38 C37 C43 121.6(4) . . ?
C36 C37 C43 118.3(4) . . ?
C38 C39 C40 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
N8 C11 C12 122.9(5) . . ?
N8 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C37 C38 C39 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C12 N9 C13 115.7(5) . . ?
N8 C14 C13 121.2(4) . . ?
N8 C14 C15 117.2(4) . . ?
C13 C14 C15 121.5(4) . . ?
C34 C35 C34 118.3(7) 2 . ?
N13 C18 C17 121.3(4) . . ?
N13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C39 C40 C41 119.2(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C10 N6 C7 115.9(4) . . ?
C10 N6 Cd2 131.0(3) . . ?
C7 N6 Cd2 112.9(3) . . ?
C31 O1 Cd3 106.4(3) . . ?
C5 N3 N5 104.8(4) . . ?
C5 N3 Cd1 117.5(3) . . ?
N5 N3 Cd1 133.9(3) . . ?
C5 N4 C6 100.5(4) . . ?
C42 O6 Cd4 114.8(4) . . ?
C6 N5 N3 105.7(3) . . ?
C6 N5 Cd2 118.9(3) . . ?
N3 N5 Cd2 134.9(3) . . ?
C1 N1 C4 118.0(5) . . ?
C1 N1 Cd1 126.3(3) . . ?
C4 N1 Cd1 113.2(3) . . ?
O2 C31 O1 122.8(5) . . ?
O2 C31 C33 118.9(4) . . ?
O1 C31 C33 118.3(4) . . ?
C31 O2 Cd2 156.0(3) . . ?
N5 C6 N4 114.6(4) . . ?
N5 C6 C7 120.8(4) . . ?
N4 C6 C7 124.4(4) . . ?
N6 C7 C8 122.1(4) . . ?
N6 C7 C6 116.0(4) . . ?
C8 C7 C6 121.9(4) . . ?
O4 C43 O3 125.4(4) . . ?
O4 C43 C37 115.9(4) . . ?
O3 C43 C37 118.7(4) . . ?
N3 C5 N4 114.4(4) . . ?
N3 C5 C4 120.6(4) . . ?
N4 C5 C4 124.8(4) . . ?
N9 C13 C14 122.3(5) . . ?
N9 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
O5 C42 O6 121.1(5) . . ?
O5 C42 C41 121.7(5) . . ?
O6 C42 C41 116.9(4) . . ?
O7 C50 O8 123.0(5) . . ?
O7 C50 C44 117.8(5) . . ?
O8 C50 C44 119.2(5) . . ?
O7 C50 Cd4 61.5(3) . . ?
O8 C50 Cd4 61.4(3) . . ?
C44 C50 Cd4 178.8(4) . . ?
N1 C1 C2 120.8(5) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N1 C4 C3 119.6(5) . . ?
N1 C4 C5 117.0(4) . . ?
C3 C4 C5 123.2(5) . . ?
C43 O3 Cd2 120.6(3) . 1_565 ?
C50 O7 Cd4 90.5(3) . . ?
C26 N18 N17 105.7(4) . . ?
C26 N18 Cd1 119.7(3) . 1_565 ?
N17 N18 Cd1 134.6(3) . 1_565 ?
C50 O8 Cd4 90.3(3) . . ?
C23 N15 C22 116.6(5) . . ?
C23 N15 Cd3 114.1(3) . . ?
C22 N15 Cd3 127.5(4) . . ?
C25 N17 N18 105.5(4) . . ?
C25 N17 Cd3 119.0(3) . . ?
N18 N17 Cd3 135.3(3) . . ?
C51 O9 Cd3 119.9(3) . 5_565 ?
C8 N7 C9 117.2(4) . . ?
C8 N7 Cd4 119.7(3) . 3_445 ?
C9 N7 Cd4 123.1(3) . 3_445 ?
C30 N20 C27 117.1(5) . . ?
C30 N20 Cd1 129.0(4) . 1_565 ?
C27 N20 Cd1 113.9(3) . 1_565 ?
N18 C26 N19 114.3(4) . . ?
N18 C26 C27 119.6(4) . . ?
N19 C26 C27 126.1(4) . . ?
C43 O4 Cd1 127.9(3) . 1_565 ?
C51 O10 Cd1 138.4(4) . 5 ?
N15 C23 C24 121.6(5) . . ?
N15 C23 C25 116.5(4) . . ?
C24 C23 C25 121.9(5) . . ?
C45 C44 C49 120.0(5) . . ?
C45 C44 C50 119.4(5) . . ?
C49 C44 C50 120.6(5) . . ?
N20 C27 C28 120.1(5) . . ?
N20 C27 C26 116.9(4) . . ?
C28 C27 C26 123.0(4) . . ?
N17 C25 N19 113.5(4) . . ?
N17 C25 C23 120.2(4) . . ?
N19 C25 C23 126.2(4) . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
N7 C8 C7 121.3(4) . . ?
N7 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N6 C10 C9 122.7(4) . . ?
N6 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N7 C9 C10 120.8(5) . . ?
N7 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C3 N2 C2 116.3(5) . . ?
N15 C22 C21 120.7(6) . . ?
N15 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C48 C49 C44 119.5(5) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
O10 C51 O9 124.2(5) . . ?
O10 C51 C46 120.2(5) . . ?
O9 C51 C46 115.7(4) . . ?
N20 C30 C29 121.6(6) . . ?
N20 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C42 O5 Cd4 146.6(4) . 7_565 ?
N2 C3 C4 123.7(6) . . ?
N2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
N2 C2 C1 121.7(6) . . ?
N2 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C26 N19 C25 101.0(4) . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 C51 119.5(5) . . ?
C45 C46 C51 120.7(5) . . ?
C21 N16 C24 116.1(5) . . ?
C28 N21 C29 115.5(5) . . ?
N21 C28 C27 123.0(5) . . ?
N21 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N16 C24 C23 121.6(6) . . ?
N16 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C46 C47 C48 119.9(5) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
N16 C21 C22 123.4(5) . . ?
N16 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
N21 C29 C30 122.5(5) . . ?
N21 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.338
_database_code_depnum_ccdc_archive 'CCDC 1007277'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
# Hydrogen atoms on the water molecules are not included.
'C108 H60 Cd9 N42 O30'
_chemical_formula_weight         3437.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.994
_cell_length_b                   16.06410(10)
_cell_length_c                   17.3404(4)
_cell_angle_alpha                114.882(6)
_cell_angle_beta                 98.214(10)
_cell_angle_gamma                102.015(8)
_cell_volume                     3101.54(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8679
_cell_measurement_theta_min      2.3890
_cell_measurement_theta_max      27.4971

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1674
_exptl_absorpt_coefficient_mu    1.602
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24551
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10526
_reflns_number_gt                9561
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (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)+(0.0644P)²+2.7313P] 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         10526
_refine_ls_number_parameters     853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Cd5 Cd 0.5000 0.0000 0.0000 0.02374(9) Uani 1 2 d S . .
Cd4 Cd 0.71098(2) -0.077220(18) -0.081477(16) 0.02526(8) Uani 1 1 d . . .
Cd2 Cd 0.03689(2) -0.338411(18) 0.287524(16) 0.02463(8) Uani 1 1 d . . .
Cd1 Cd -0.27004(2) -0.321211(18) 0.381552(17) 0.02505(8) Uani 1 1 d . . .
Cd3 Cd 0.35834(2) -0.386686(18) 0.330619(16) 0.02415(8) Uani 1 1 d . . .
O10 O 0.5759(2) -0.3481(2) 0.2777(2) 0.0460(8) Uani 1 1 d . . .
O5 O 0.1182(2) -0.2547(2) 0.43322(18) 0.0393(7) Uani 1 1 d . . .
O11 O 0.5787(2) -0.11737(19) -0.00525(18) 0.0331(6) Uani 1 1 d . . .
N17 N 0.1026(2) -0.4551(2) 0.2057(2) 0.0279(7) Uani 1 1 d . . .
O3 O -0.3358(2) -0.93040(18) -0.01734(18) 0.0361(6) Uani 1 1 d . . .
O12 O 0.7517(2) -0.1008(2) 0.0435(2) 0.0441(7) Uani 1 1 d . . .
N5 N -0.1408(2) -0.2207(2) 0.3604(2) 0.0277(7) Uani 1 1 d . . .
O7 O 0.5765(2) -0.1065(2) 0.80444(18) 0.0433(7) Uani 1 1 d . . .
N4 N -0.0652(2) -0.2350(2) 0.3131(2) 0.0281(7) Uani 1 1 d . . .
O1 O -0.0877(2) -0.43113(19) 0.32684(18) 0.0380(7) Uani 1 1 d . . .
N11 N -0.3970(2) -0.3526(2) 0.4536(2) 0.0260(6) Uani 1 1 d . . .
O4 O -0.1622(3) -0.9143(2) 0.0232(2) 0.0488(8) Uani 1 1 d . . .
O13 O 0.8152(3) -0.0900(2) -0.1759(2) 0.0460(7) Uani 1 1 d . . .
O8 O 0.4352(2) -0.0727(2) 0.85797(18) 0.0479(8) Uani 1 1 d . . .
N10 N -0.5068(2) -0.3765(2) 0.4373(2) 0.0259(6) Uani 1 1 d . . .
N18 N 0.0900(2) -0.6013(2) 0.1012(2) 0.0287(7) Uani 1 1 d . . .
N12 N -0.4429(2) -0.3723(2) 0.5666(2) 0.0307(7) Uani 1 1 d . . .
O2 O -0.2687(3) -0.4658(2) 0.2937(2) 0.0470(8) Uani 1 1 d . . .
N19 N 0.1919(2) -0.4776(2) 0.2302(2) 0.0286(7) Uani 1 1 d . . .
N8 N -0.7187(2) -0.4323(2) 0.4368(2) 0.0322(7) Uani 1 1 d . . .
N13 N -0.1794(3) -0.3129(2) 0.5202(2) 0.0343(7) Uani 1 1 d . . .
N1 N 0.1184(3) -0.2081(2) 0.2548(2) 0.0333(7) Uani 1 1 d . . .
C26 C 0.1823(3) -0.5645(2) 0.1670(2) 0.0262(8) Uani 1 1 d . . .
N15 N -0.0914(3) -0.4519(3) 0.1246(2) 0.0396(8) Uani 1 1 d . . .
C14 C -0.6445(3) -0.4111(3) 0.5092(3) 0.0290(8) Uani 1 1 d . . .
C15 C -0.5310(3) -0.3875(3) 0.5055(2) 0.0256(7) Uani 1 1 d . . .
C25 C 0.0444(3) -0.5302(3) 0.1291(2) 0.0272(8) Uani 1 1 d . . .
O6 O 0.2611(2) -0.27664(19) 0.38044(17) 0.0359(6) Uani 1 1 d . . .
C39 C 0.2186(3) -0.2457(2) 0.4435(2) 0.0276(8) Uani 1 1 d . . .
C16 C -0.3624(3) -0.3510(3) 0.5311(2) 0.0265(8) Uani 1 1 d . . .
C40 C 0.2883(3) -0.1997(3) 0.5364(2) 0.0268(8) Uani 1 1 d . . .
C17 C -0.2455(3) -0.3274(3) 0.5688(2) 0.0305(8) Uani 1 1 d . . .
C24 C -0.0597(3) -0.5292(3) 0.0832(3) 0.0311(8) Uani 1 1 d . . .
N20 N 0.3631(3) -0.5509(2) 0.2316(2) 0.0319(7) Uani 1 1 d . . .
N3 N -0.0598(3) -0.0796(2) 0.3658(3) 0.0398(8) Uani 1 1 d . . .
C28 C 0.2492(3) -0.7092(3) 0.1316(3) 0.0311(8) Uani 1 1 d . . .
H28 H 0.1823 -0.7490 0.0919 0.037 Uiso 1 1 calc R . .
C32 C -0.1954(3) -0.5899(3) 0.2205(2) 0.0293(8) Uani 1 1 d . . .
C37 C -0.1110(3) -0.6304(3) 0.2198(3) 0.0319(8) Uani 1 1 d . . .
H37 H -0.0441 -0.5939 0.2608 0.038 Uiso 1 1 calc R . .
N6 N -0.2745(3) -0.1498(2) 0.4595(3) 0.0419(9) Uani 1 1 d . . .
N14 N -0.0986(3) -0.3026(3) 0.6834(3) 0.0526(10) Uani 1 1 d . . .
C42 C 0.4623(3) -0.1477(3) 0.6375(2) 0.0346(9) Uani 1 1 d . . .
H42 H 0.5374 -0.1361 0.6480 0.042 Uiso 1 1 calc R . .
C27 C 0.2665(3) -0.6103(2) 0.1750(2) 0.0257(7) Uani 1 1 d . . .
C41 C 0.3992(3) -0.1811(3) 0.5528(2) 0.0326(9) Uani 1 1 d . . .
H41 H 0.4323 -0.1910 0.5069 0.039 Uiso 1 1 calc R . .
C31 C -0.1811(3) -0.4876(3) 0.2853(2) 0.0309(8) Uani 1 1 d . . .
C6 C -0.1349(3) -0.1281(3) 0.3897(3) 0.0326(9) Uani 1 1 d . . .
C11 C -0.8226(3) -0.4478(3) 0.4411(3) 0.0455(11) Uani 1 1 d . . .
H11 H -0.8770 -0.4628 0.3921 0.055 Uiso 1 1 calc R . .
C5 C -0.0188(3) -0.1495(3) 0.3185(3) 0.0316(8) Uani 1 1 d . . .
C4 C 0.0720(3) -0.1367(3) 0.2804(3) 0.0361(9) Uani 1 1 d . . .
C33 C -0.2940(3) -0.6447(3) 0.1587(3) 0.0402(10) Uani 1 1 d . . .
H33 H -0.3510 -0.6181 0.1579 0.048 Uiso 1 1 calc R . .
N2 N 0.1971(4) -0.0438(3) 0.2381(3) 0.0613(12) Uani 1 1 d . . .
C18 C -0.2042(3) -0.3218(3) 0.6495(3) 0.0427(10) Uani 1 1 d . . .
H18 H -0.2527 -0.3319 0.6815 0.051 Uiso 1 1 calc R . .
C7 C -0.2065(3) -0.0883(3) 0.4443(3) 0.0359(9) Uani 1 1 d . . .
C45 C 0.2407(3) -0.1794(4) 0.6060(3) 0.0475(12) Uani 1 1 d . . .
H45 H 0.1659 -0.1892 0.5959 0.057 Uiso 1 1 calc R . .
C30 C 0.4411(3) -0.5903(3) 0.2420(3) 0.0397(10) Uani 1 1 d . . .
H30 H 0.5096 -0.5507 0.2787 0.048 Uiso 1 1 calc R . .
N9 N -0.7782(4) -0.4238(4) 0.5874(3) 0.0659(13) Uani 1 1 d . . .
C44 C 0.3038(3) -0.1444(4) 0.6908(3) 0.0475(12) Uani 1 1 d . . .
H44 H 0.2716 -0.1297 0.7375 0.057 Uiso 1 1 calc R . .
N16 N -0.2134(3) -0.6024(4) -0.0406(3) 0.0647(13) Uani 1 1 d . . .
C10 C -0.3413(4) -0.1166(3) 0.5084(4) 0.0552(13) Uani 1 1 d . . .
H10 H -0.3896 -0.1580 0.5206 0.066 Uiso 1 1 calc R . .
C13 C -0.6746(4) -0.4088(4) 0.5838(3) 0.0478(11) Uani 1 1 d . . .
H13 H -0.6211 -0.3965 0.6322 0.057 Uiso 1 1 calc R . .
C23 C -0.1202(4) -0.6033(3) 0.0017(3) 0.0483(11) Uani 1 1 d . . .
H23 H -0.0947 -0.6558 -0.0245 0.058 Uiso 1 1 calc R . .
C20 C -0.0720(3) -0.2938(4) 0.5531(3) 0.0482(11) Uani 1 1 d . . .
H20 H -0.0233 -0.2841 0.5210 0.058 Uiso 1 1 calc R . .
C19 C -0.0338(4) -0.2884(4) 0.6340(3) 0.0556(13) Uani 1 1 d . . .
H19 H 0.0409 -0.2740 0.6553 0.067 Uiso 1 1 calc R . .
C12 C -0.8506(4) -0.4421(4) 0.5160(4) 0.0622(15) Uani 1 1 d . . .
H12 H -0.9235 -0.4514 0.5167 0.075 Uiso 1 1 calc R . .
C1 C 0.2041(4) -0.1964(3) 0.2223(3) 0.0453(11) Uani 1 1 d . . .
H1 H 0.2386 -0.2440 0.2051 0.054 Uiso 1 1 calc R . .
C21 C -0.1846(4) -0.4507(4) 0.0821(4) 0.0585(14) Uani 1 1 d . . .
H21 H -0.2101 -0.3983 0.1085 0.070 Uiso 1 1 calc R . .
C3 C 0.1122(4) -0.0553(4) 0.2716(4) 0.0505(12) Uani 1 1 d . . .
H3 H 0.0788 -0.0069 0.2896 0.061 Uiso 1 1 calc R . .
C2 C 0.2425(4) -0.1147(4) 0.2135(4) 0.0600(14) Uani 1 1 d . . .
H2 H 0.3018 -0.1091 0.1897 0.072 Uiso 1 1 calc R . .
N21 N 0.3264(3) -0.7480(2) 0.1458(2) 0.0311(7) Uani 1 1 d . . .
C35 C -0.2239(3) -0.7787(3) 0.0976(3) 0.0293(8) Uani 1 1 d . . .
C36 C -0.1245(3) -0.7236(3) 0.1595(3) 0.0321(8) Uani 1 1 d . . .
H36 H -0.0672 -0.7499 0.1602 0.039 Uiso 1 1 calc R . .
C34 C -0.3085(3) -0.7386(3) 0.0983(3) 0.0412(10) Uani 1 1 d . . .
H34 H -0.3757 -0.7752 0.0578 0.049 Uiso 1 1 calc R . .
C29 C 0.4227(3) -0.6882(3) 0.1997(3) 0.0391(10) Uani 1 1 d . . .
H29 H 0.4789 -0.7132 0.2091 0.047 Uiso 1 1 calc R . .
N7 N -0.2711(4) 0.0411(3) 0.5270(3) 0.0628(12) Uani 1 1 d . . .
C8 C -0.2052(4) 0.0074(3) 0.4793(4) 0.0521(13) Uani 1 1 d . . .
H8 H -0.1555 0.0494 0.4685 0.063 Uiso 1 1 calc R . .
C9 C -0.3402(4) -0.0220(4) 0.5409(4) 0.0588(14) Uani 1 1 d . . .
H9 H -0.3890 -0.0014 0.5736 0.071 Uiso 1 1 calc R . .
C22 C -0.2446(4) -0.5240(4) 0.0007(4) 0.0672(16) Uani 1 1 d . . .
H22 H -0.3086 -0.5191 -0.0264 0.081 Uiso 1 1 calc R . .
C43 C 0.4140(3) -0.1316(3) 0.7057(2) 0.0294(8) Uani 1 1 d . . .
C46 C 0.4825(3) -0.1007(3) 0.7974(2) 0.0304(8) Uani 1 1 d . . .
C38 C -0.2407(3) -0.8801(3) 0.0314(3) 0.0315(8) Uani 1 1 d . . .
C54 C 0.6549(3) -0.1226(3) 0.0462(3) 0.0310(8) Uani 1 1 d . . .
C51 C 0.6242(3) -0.1628(3) 0.1063(3) 0.0329(9) Uani 1 1 d . . .
C50 C 0.6921(4) -0.2026(4) 0.1387(3) 0.0456(11) Uani 1 1 d . . .
H50 H 0.7606 -0.1990 0.1279 0.055 Uiso 1 1 calc R . .
C49 C 0.6585(4) -0.2480(4) 0.1875(3) 0.0460(11) Uani 1 1 d . . .
H49 H 0.7043 -0.2756 0.2084 0.055 Uiso 1 1 calc R . .
C52 C 0.5236(4) -0.1665(4) 0.1248(4) 0.0555(14) Uani 1 1 d . . .
H52 H 0.4773 -0.1397 0.1035 0.067 Uiso 1 1 calc R . .
C53 C 0.4924(4) -0.2100(4) 0.1747(4) 0.0598(15) Uani 1 1 d . . .
H53 H 0.4256 -0.2108 0.1883 0.072 Uiso 1 1 calc R . .
C48 C 0.5589(3) -0.2526(3) 0.2050(3) 0.0353(9) Uani 1 1 d . . .
O9 O 0.4274(3) -0.3027(3) 0.2697(3) 0.0629(11) Uani 1 1 d . . .
C47 C 0.5197(3) -0.3046(3) 0.2552(3) 0.0354(9) Uani 1 1 d . . .
O15 O 0.0032(6) -0.8029(5) -0.0420(5) 0.171(3) Uani 1 1 d . . .
O14 O 1.0310(5) -0.0254(9) -0.1338(7) 0.225(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd5 O8 2.172(3) 2_656 ?
Cd5 O8 2.172(3) 1_554 ?
Cd5 O11 2.301(2) . ?
Cd5 O11 2.301(2) 2_655 ?
Cd5 O3 2.317(3) 1_665 ?
Cd5 O3 2.317(3) 2_545 ?
Cd5 Cd4 3.4784(4) . ?
Cd5 Cd4 3.4784(4) 2_655 ?
Cd4 O13 2.241(3) . ?
Cd4 O7 2.253(3) 1_554 ?
Cd4 O12 2.360(3) . ?
Cd4 O3 2.398(3) 1_665 ?
Cd4 N21 2.451(3) 2_645 ?
Cd4 O11 2.455(3) . ?
Cd4 O4 2.493(3) 1_665 ?
Cd4 C54 2.749(4) . ?
Cd2 N17 2.243(3) . ?
Cd2 O5 2.257(3) . ?
Cd2 N4 2.277(3) . ?
Cd2 O1 2.339(3) . ?
Cd2 N1 2.465(3) . ?
Cd2 N15 2.672(4) . ?
Cd1 O2 2.183(3) . ?
Cd1 N5 2.260(3) . ?
Cd1 N11 2.304(3) . ?
Cd1 O10 2.322(3) 1_455 ?
Cd1 N13 2.457(3) . ?
Cd1 N6 2.523(3) . ?
Cd3 O9 2.170(3) . ?
Cd3 N10 2.284(3) 1_655 ?
Cd3 N19 2.305(3) . ?
Cd3 O6 2.329(3) . ?
Cd3 N20 2.489(3) . ?
Cd3 N8 2.507(3) 1_655 ?
O10 C47 1.239(5) . ?
O10 Cd1 2.322(3) 1_655 ?
O5 C39 1.260(5) . ?
O11 C54 1.276(5) . ?
N17 C25 1.333(5) . ?
N17 N19 1.349(4) . ?
O3 C38 1.267(5) . ?
O3 Cd5 2.317(3) 1_445 ?
O3 Cd4 2.398(3) 1_445 ?
O12 C54 1.246(5) . ?
N5 C6 1.334(5) . ?
N5 N4 1.363(4) . ?
O7 C46 1.237(5) . ?
O7 Cd4 2.253(3) 1_556 ?
N4 C5 1.338(5) . ?
O1 C31 1.248(5) . ?
N11 C16 1.343(4) . ?
N11 N10 1.353(4) . ?
O4 C38 1.254(5) . ?
O4 Cd4 2.493(3) 1_445 ?
O8 C46 1.259(5) . ?
O8 Cd5 2.172(3) 1_556 ?
N10 C15 1.338(5) . ?
N10 Cd3 2.284(3) 1_455 ?
N18 C25 1.337(5) . ?
N18 C26 1.356(5) . ?
N12 C16 1.343(5) . ?
N12 C15 1.346(5) . ?
O2 C31 1.269(5) . ?
N19 C26 1.329(5) . ?
N8 C14 1.334(5) . ?
N8 C11 1.340(5) . ?
N8 Cd3 2.507(3) 1_455 ?
N13 C17 1.338(5) . ?
N13 C20 1.348(5) . ?
N1 C1 1.332(5) . ?
N1 C4 1.346(5) . ?
C26 C27 1.461(5) . ?
N15 C24 1.332(5) . ?
N15 C21 1.333(6) . ?
C14 C13 1.392(6) . ?
C14 C15 1.462(5) . ?
C25 C24 1.475(5) . ?
O6 C39 1.256(5) . ?
C39 C40 1.504(5) . ?
C16 C17 1.465(5) . ?
C40 C41 1.371(5) . ?
C40 C45 1.382(6) . ?
C17 C18 1.384(5) . ?
C24 C23 1.381(6) . ?
N20 C30 1.330(5) . ?
N20 C27 1.346(5) . ?
N3 C6 1.343(5) . ?
N3 C5 1.347(5) . ?
C28 N21 1.332(5) . ?
C28 C27 1.392(5) . ?
C28 H28 0.9300 . ?
C32 C33 1.381(6) . ?
C32 C37 1.386(5) . ?
C32 C31 1.503(5) . ?
C37 C36 1.373(5) . ?
C37 H37 0.9300 . ?
N6 C7 1.324(5) . ?
N6 C10 1.334(6) . ?
N14 C18 1.329(5) . ?
N14 C19 1.336(6) . ?
C42 C43 1.373(5) . ?
C42 C41 1.387(5) . ?
C42 H42 0.9300 . ?
C41 H41 0.9300 . ?
C6 C7 1.470(6) . ?
C11 C12 1.369(7) . ?
C11 H11 0.9300 . ?
C5 C4 1.452(6) . ?
C4 C3 1.383(6) . ?
C33 C34 1.379(6) . ?
C33 H33 0.9300 . ?
N2 C2 1.331(7) . ?
N2 C3 1.333(6) . ?
C18 H18 0.9300 . ?
C7 C8 1.390(6) . ?
C45 C44 1.385(6) . ?
C45 H45 0.9300 . ?
C30 C29 1.375(6) . ?
C30 H30 0.9300 . ?
N9 C12 1.324(7) . ?
N9 C13 1.333(6) . ?
C44 C43 1.372(6) . ?
C44 H44 0.9300 . ?
N16 C23 1.330(6) . ?
N16 C22 1.341(7) . ?
C10 C9 1.377(7) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C20 C19 1.381(6) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
C12 H12 0.9300 . ?
C1 C2 1.383(7) . ?
C1 H1 0.9300 . ?
C21 C22 1.375(8) . ?
C21 H21 0.9300 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
N21 C29 1.331(5) . ?
N21 Cd4 2.451(3) 2_645 ?
C35 C34 1.384(6) . ?
C35 C36 1.390(5) . ?
C35 C38 1.491(5) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
C29 H29 0.9300 . ?
N7 C8 1.316(6) . ?
N7 C9 1.334(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C22 H22 0.9300 . ?
C43 C46 1.521(5) . ?
C54 C51 1.497(5) . ?
C51 C50 1.377(5) . ?
C51 C52 1.385(6) . ?
C50 C49 1.391(6) . ?
C50 H50 0.9300 . ?
C49 C48 1.366(6) . ?
C49 H49 0.9300 . ?
C52 C53 1.377(6) . ?
C52 H52 0.9300 . ?
C53 C48 1.381(6) . ?
C53 H53 0.9300 . ?
C48 C47 1.509(5) . ?
O9 C47 1.264(5) . ?

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
O8 Cd5 O8 180.00(8) 2_656 1_554 ?
O8 Cd5 O11 88.08(11) 2_656 . ?
O8 Cd5 O11 91.92(11) 1_554 . ?
O8 Cd5 O11 91.92(11) 2_656 2_655 ?
O8 Cd5 O11 88.08(11) 1_554 2_655 ?
O11 Cd5 O11 180.00(18) . 2_655 ?
O8 Cd5 O3 90.90(11) 2_656 1_665 ?
O8 Cd5 O3 89.10(11) 1_554 1_665 ?
O11 Cd5 O3 83.80(10) . 1_665 ?
O11 Cd5 O3 96.20(10) 2_655 1_665 ?
O8 Cd5 O3 89.10(11) 2_656 2_545 ?
O8 Cd5 O3 90.90(11) 1_554 2_545 ?
O11 Cd5 O3 96.20(10) . 2_545 ?
O11 Cd5 O3 83.80(10) 2_655 2_545 ?
O3 Cd5 O3 180.00(14) 1_665 2_545 ?
O8 Cd5 Cd4 104.44(8) 2_656 . ?
O8 Cd5 Cd4 75.56(8) 1_554 . ?
O11 Cd5 Cd4 44.75(7) . . ?
O11 Cd5 Cd4 135.25(7) 2_655 . ?
O3 Cd5 Cd4 43.38(7) 1_665 . ?
O3 Cd5 Cd4 136.62(7) 2_545 . ?
O8 Cd5 Cd4 75.56(8) 2_656 2_655 ?
O8 Cd5 Cd4 104.44(8) 1_554 2_655 ?
O11 Cd5 Cd4 135.25(7) . 2_655 ?
O11 Cd5 Cd4 44.75(7) 2_655 2_655 ?
O3 Cd5 Cd4 136.62(7) 1_665 2_655 ?
O3 Cd5 Cd4 43.38(7) 2_545 2_655 ?
Cd4 Cd5 Cd4 180.000(4) . 2_655 ?
O13 Cd4 O7 84.26(12) . 1_554 ?
O13 Cd4 O12 124.47(11) . . ?
O7 Cd4 O12 144.28(11) 1_554 . ?
O13 Cd4 O3 117.18(10) . 1_665 ?
O7 Cd4 O3 81.05(10) 1_554 1_665 ?
O12 Cd4 O3 100.01(11) . 1_665 ?
O13 Cd4 N21 83.88(11) . 2_645 ?
O7 Cd4 N21 86.53(11) 1_554 2_645 ?
O12 Cd4 N21 77.22(11) . 2_645 ?
O3 Cd4 N21 154.01(10) 1_665 2_645 ?
O13 Cd4 O11 162.28(10) . . ?
O7 Cd4 O11 91.46(10) 1_554 . ?
O12 Cd4 O11 54.48(9) . . ?
O3 Cd4 O11 78.89(9) 1_665 . ?
N21 Cd4 O11 78.69(10) 2_645 . ?
O13 Cd4 O4 89.50(11) . 1_665 ?
O7 Cd4 O4 123.91(11) 1_554 1_665 ?
O12 Cd4 O4 81.07(11) . 1_665 ?
O3 Cd4 O4 53.19(9) 1_665 1_665 ?
N21 Cd4 O4 148.08(10) 2_645 1_665 ?
O11 Cd4 O4 107.03(10) . 1_665 ?
O13 Cd4 C54 147.49(11) . . ?
O7 Cd4 C54 118.14(12) 1_554 . ?
O12 Cd4 C54 26.88(11) . . ?
O3 Cd4 C54 90.83(10) 1_665 . ?
N21 Cd4 C54 75.01(11) 2_645 . ?
O11 Cd4 C54 27.66(10) . . ?
O4 Cd4 C54 95.47(12) 1_665 . ?
O13 Cd4 Cd5 149.05(8) . . ?
O7 Cd4 Cd5 71.51(8) 1_554 . ?
O12 Cd4 Cd5 85.65(8) . . ?
O3 Cd4 Cd5 41.56(6) 1_665 . ?
N21 Cd4 Cd5 112.70(8) 2_645 . ?
O11 Cd4 Cd5 41.29(6) . . ?
O4 Cd4 Cd5 88.44(7) 1_665 . ?
C54 Cd4 Cd5 63.38(8) . . ?
N17 Cd2 O5 117.36(11) . . ?
N17 Cd2 N4 156.21(11) . . ?
O5 Cd2 N4 86.04(11) . . ?
N17 Cd2 O1 97.53(11) . . ?
O5 Cd2 O1 84.90(10) . . ?
N4 Cd2 O1 88.30(11) . . ?
N17 Cd2 N1 101.35(11) . . ?
O5 Cd2 N1 94.72(11) . . ?
N4 Cd2 N1 70.60(11) . . ?
O1 Cd2 N1 158.86(11) . . ?
N17 Cd2 N15 66.76(10) . . ?
O5 Cd2 N15 168.92(11) . . ?
N4 Cd2 N15 91.07(11) . . ?
O1 Cd2 N15 84.32(11) . . ?
N1 Cd2 N15 94.40(11) . . ?
O2 Cd1 N5 105.46(12) . . ?
O2 Cd1 N11 101.72(12) . . ?
N5 Cd1 N11 152.62(11) . . ?
O2 Cd1 O10 86.84(12) . 1_455 ?
N5 Cd1 O10 101.99(11) . 1_455 ?
N11 Cd1 O10 82.61(10) . 1_455 ?
O2 Cd1 N13 97.50(12) . . ?
N5 Cd1 N13 103.08(11) . . ?
N11 Cd1 N13 69.76(10) . . ?
O10 Cd1 N13 152.35(11) 1_455 . ?
O2 Cd1 N6 170.00(13) . . ?
N5 Cd1 N6 68.52(11) . . ?
N11 Cd1 N6 85.01(11) . . ?
O10 Cd1 N6 86.71(12) 1_455 . ?
N13 Cd1 N6 91.76(13) . . ?
O9 Cd3 N10 109.24(13) . 1_655 ?
O9 Cd3 N19 101.01(14) . . ?
N10 Cd3 N19 146.29(11) 1_655 . ?
O9 Cd3 O6 85.94(12) . . ?
N10 Cd3 O6 114.97(10) 1_655 . ?
N19 Cd3 O6 81.03(10) . . ?
O9 Cd3 N20 102.65(14) . . ?
N10 Cd3 N20 89.53(11) 1_655 . ?
N19 Cd3 N20 69.22(10) . . ?
O6 Cd3 N20 150.04(10) . . ?
O9 Cd3 N8 161.96(14) . 1_655 ?
N10 Cd3 N8 68.73(10) 1_655 1_655 ?
N19 Cd3 N8 86.91(11) . 1_655 ?
O6 Cd3 N8 79.26(10) . 1_655 ?
N20 Cd3 N8 95.30(11) . 1_655 ?
C47 O10 Cd1 141.4(3) . 1_655 ?
C39 O5 Cd2 107.9(2) . . ?
C54 O11 Cd5 135.2(2) . . ?
C54 O11 Cd4 89.1(2) . . ?
Cd5 O11 Cd4 93.97(9) . . ?
C25 N17 N19 105.9(3) . . ?
C25 N17 Cd2 123.7(2) . . ?
N19 N17 Cd2 128.5(2) . . ?
C38 O3 Cd5 136.8(3) . 1_445 ?
C38 O3 Cd4 94.8(2) . 1_445 ?
Cd5 O3 Cd4 95.06(9) 1_445 1_445 ?
C54 O12 Cd4 94.2(2) . . ?
C6 N5 N4 105.4(3) . . ?
C6 N5 Cd1 121.3(2) . . ?
N4 N5 Cd1 133.0(2) . . ?
C46 O7 Cd4 133.7(3) . 1_556 ?
C5 N4 N5 105.5(3) . . ?
C5 N4 Cd2 116.4(2) . . ?
N5 N4 Cd2 131.5(2) . . ?
C31 O1 Cd2 130.7(2) . . ?
C16 N11 N10 105.2(3) . . ?
C16 N11 Cd1 118.8(2) . . ?
N10 N11 Cd1 136.0(2) . . ?
C38 O4 Cd4 90.7(2) . 1_445 ?
C46 O8 Cd5 130.4(3) . 1_556 ?
C15 N10 N11 106.1(3) . . ?
C15 N10 Cd3 120.0(2) . 1_455 ?
N11 N10 Cd3 133.7(2) . 1_455 ?
C25 N18 C26 101.2(3) . . ?
C16 N12 C15 101.1(3) . . ?
C31 O2 Cd1 122.5(3) . . ?
C26 N19 N17 106.0(3) . . ?
C26 N19 Cd3 119.0(2) . . ?
N17 N19 Cd3 132.9(2) . . ?
C14 N8 C11 116.4(4) . . ?
C14 N8 Cd3 114.0(2) . 1_455 ?
C11 N8 Cd3 126.5(3) . 1_455 ?
C17 N13 C20 117.0(4) . . ?
C17 N13 Cd1 115.3(2) . . ?
C20 N13 Cd1 127.7(3) . . ?
C1 N1 C4 117.6(4) . . ?
C1 N1 Cd2 129.4(3) . . ?
C4 N1 Cd2 112.8(2) . . ?
N19 C26 N18 113.2(3) . . ?
N19 C26 C27 119.4(3) . . ?
N18 C26 C27 127.4(3) . . ?
C24 N15 C21 115.6(4) . . ?
C24 N15 Cd2 111.4(2) . . ?
C21 N15 Cd2 132.5(3) . . ?
N8 C14 C13 121.4(4) . . ?
N8 C14 C15 115.6(3) . . ?
C13 C14 C15 122.9(4) . . ?
N10 C15 N12 113.6(3) . . ?
N10 C15 C14 119.8(3) . . ?
N12 C15 C14 126.6(3) . . ?
N17 C25 N18 113.7(3) . . ?
N17 C25 C24 120.1(3) . . ?
N18 C25 C24 126.2(3) . . ?
C39 O6 Cd3 136.6(2) . . ?
O6 C39 O5 123.1(3) . . ?
O6 C39 C40 119.5(3) . . ?
O5 C39 C40 117.4(3) . . ?
N11 C16 N12 114.0(3) . . ?
N11 C16 C17 119.5(3) . . ?
N12 C16 C17 126.4(3) . . ?
C41 C40 C45 119.1(3) . . ?
C41 C40 C39 120.5(3) . . ?
C45 C40 C39 120.3(3) . . ?
N13 C17 C18 121.0(4) . . ?
N13 C17 C16 116.5(3) . . ?
C18 C17 C16 122.5(4) . . ?
N15 C24 C23 121.9(4) . . ?
N15 C24 C25 116.0(3) . . ?
C23 C24 C25 122.1(4) . . ?
C30 N20 C27 117.4(3) . . ?
C30 N20 Cd3 126.7(3) . . ?
C27 N20 Cd3 114.1(2) . . ?
C6 N3 C5 101.0(3) . . ?
N21 C28 C27 121.3(3) . . ?
N21 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C33 C32 C37 118.9(3) . . ?
C33 C32 C31 119.6(4) . . ?
C37 C32 C31 121.5(3) . . ?
C36 C37 C32 121.0(3) . . ?
C36 C37 H37 119.5 . . ?
C32 C37 H37 119.5 . . ?
C7 N6 C10 117.5(4) . . ?
C7 N6 Cd1 114.6(3) . . ?
C10 N6 Cd1 127.8(3) . . ?
C18 N14 C19 115.1(4) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
N20 C27 C28 120.6(3) . . ?
N20 C27 C26 115.7(3) . . ?
C28 C27 C26 123.7(3) . . ?
C40 C41 C42 120.5(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
O1 C31 O2 124.7(4) . . ?
O1 C31 C32 119.9(4) . . ?
O2 C31 C32 115.4(3) . . ?
N5 C6 N3 114.3(3) . . ?
N5 C6 C7 119.5(3) . . ?
N3 C6 C7 126.2(3) . . ?
N8 C11 C12 121.6(4) . . ?
N8 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N4 C5 N3 113.8(3) . . ?
N4 C5 C4 120.4(3) . . ?
N3 C5 C4 125.6(3) . . ?
N1 C4 C3 120.3(4) . . ?
N1 C4 C5 116.7(3) . . ?
C3 C4 C5 123.0(4) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C2 N2 C3 116.8(4) . . ?
N14 C18 C17 123.1(4) . . ?
N14 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N6 C7 C8 120.4(4) . . ?
N6 C7 C6 115.7(3) . . ?
C8 C7 C6 123.9(4) . . ?
C40 C45 C44 120.4(4) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N20 C30 C29 121.6(4) . . ?
N20 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C12 N9 C13 116.3(4) . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C23 N16 C22 115.5(4) . . ?
N6 C10 C9 121.1(4) . . ?
N6 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
N9 C13 C14 121.6(4) . . ?
N9 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
N16 C23 C24 122.5(4) . . ?
N16 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
N13 C20 C19 120.4(4) . . ?
N13 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N14 C19 C20 123.4(4) . . ?
N14 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
N9 C12 C11 122.7(5) . . ?
N9 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
N15 C21 C22 122.6(5) . . ?
N15 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
N2 C3 C4 122.2(4) . . ?
N2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
N2 C2 C1 121.8(4) . . ?
N2 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C29 N21 C28 117.4(3) . . ?
C29 N21 Cd4 121.4(3) . 2_645 ?
C28 N21 Cd4 121.1(2) . 2_645 ?
C34 C35 C36 119.1(3) . . ?
C34 C35 C38 119.8(3) . . ?
C36 C35 C38 121.1(3) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C33 C34 C35 120.5(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
N21 C29 C30 121.6(4) . . ?
N21 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C8 N7 C9 116.1(4) . . ?
N7 C8 C7 122.8(4) . . ?
N7 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N7 C9 C10 122.0(4) . . ?
N7 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
N16 C22 C21 121.8(4) . . ?
N16 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 C46 120.3(4) . . ?
C42 C43 C46 119.8(3) . . ?
O7 C46 O8 127.3(4) . . ?
O7 C46 C43 117.6(3) . . ?
O8 C46 C43 115.1(3) . . ?
O4 C38 O3 120.7(4) . . ?
O4 C38 C35 120.7(3) . . ?
O3 C38 C35 118.5(3) . . ?
O12 C54 O11 121.9(3) . . ?
O12 C54 C51 120.0(3) . . ?
O11 C54 C51 118.0(3) . . ?
O12 C54 Cd4 58.9(2) . . ?
O11 C54 Cd4 63.23(19) . . ?
C51 C54 Cd4 171.1(3) . . ?
C50 C51 C52 119.3(4) . . ?
C50 C51 C54 120.5(4) . . ?
C52 C51 C54 120.1(3) . . ?
C51 C50 C49 120.1(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C48 C49 C50 120.6(4) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C48 120.9(4) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C49 C48 C53 119.2(4) . . ?
C49 C48 C47 121.2(3) . . ?
C53 C48 C47 119.6(4) . . ?
C47 O9 Cd3 118.5(3) . . ?
O10 C47 O9 123.7(4) . . ?
O10 C47 C48 120.0(4) . . ?
O9 C47 C48 116.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.177
_database_code_depnum_ccdc_archive 'CCDC 1007278'
#######################################################################
#
#                 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            
# Hydrogen atoms on the water molecules are not included.
'C22 H9 N7 O19 Zn2'
_chemical_formula_weight         806.10

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.852(3)
_cell_length_b                   10.626(3)
_cell_length_c                   14.145(5)
_cell_angle_alpha                82.691(8)
_cell_angle_beta                 88.688(11)
_cell_angle_gamma                72.313(8)
_cell_volume                     1399.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4821
_cell_measurement_theta_min      2.0278
_cell_measurement_theta_max      27.4701

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7123
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_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  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12731
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4854
_reflns_number_gt                4512
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0669P)²+1.1374P] 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         4854
_refine_ls_number_parameters     457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.36014(3) 0.78309(3) 0.10251(2) 0.01907(12) Uani 1 1 d . . .
Zn2 Zn 0.66458(3) 0.73653(4) 0.50363(2) 0.02353(13) Uani 1 1 d . . .
O13 O 0.3386(2) 0.6010(2) 0.16248(16) 0.0303(5) Uani 1 1 d . . .
O18 O 0.7061(2) 0.9390(2) 0.42650(16) 0.0295(5) Uani 1 1 d . . .
O14 O 0.3673(2) 0.9695(2) 0.04019(16) 0.0287(5) Uani 1 1 d . . .
O17 O 0.6297(3) 0.5601(2) 0.56364(19) 0.0423(6) Uani 1 1 d . . .
O1 O 0.2406(2) 0.77273(19) -0.01459(13) 0.0212(4) Uani 1 1 d . . .
O8 O -0.1690(2) 0.6971(2) -0.40681(14) 0.0252(5) Uani 1 1 d . . .
O2 O 0.3410(2) 0.5556(2) -0.02301(14) 0.0264(5) Uani 1 1 d . . .
O9 O -0.3022(2) 0.8723(2) -0.24002(15) 0.0262(5) Uani 1 1 d . . .
O12 O 0.0281(2) 0.6232(2) 0.03021(15) 0.0277(5) Uani 1 1 d . . .
O5 O 0.2714(2) 0.7929(2) -0.42767(15) 0.0287(5) Uani 1 1 d . . .
O10 O -0.2676(2) 0.6586(2) -0.18287(16) 0.0286(5) Uani 1 1 d . . .
O16 O 0.5438(2) 0.8624(2) 0.59284(16) 0.0324(5) Uani 1 1 d . . .
O15 O 0.5545(2) 0.7025(2) 0.03752(16) 0.0288(5) Uani 1 1 d . . .
O4 O 0.4478(2) 0.5517(2) -0.28670(14) 0.0261(5) Uani 1 1 d . . .
C7 C 0.7069(3) 0.7013(3) 0.29547(19) 0.0182(6) Uani 1 1 d . . .
O3 O 0.4546(2) 0.7081(2) -0.19656(16) 0.0295(5) Uani 1 1 d . . .
N7 N 0.9109(3) 0.6337(3) 0.20075(18) 0.0271(6) Uani 1 1 d . . .
C21 C -0.2244(3) 0.7609(3) -0.21172(19) 0.0177(6) Uani 1 1 d . . .
N5 N 0.5104(2) 0.7720(3) 0.39927(16) 0.0225(5) Uani 1 1 d . . .
N2 N 0.1689(2) 0.8772(2) 0.17522(17) 0.0208(5) Uani 1 1 d . . .
O6 O 0.1868(2) 0.6333(2) -0.46535(15) 0.0311(5) Uani 1 1 d . . .
C15 C -0.0646(3) 0.7299(2) -0.21425(18) 0.0153(5) Uani 1 1 d . . .
N4 N 0.3658(2) 0.8178(2) 0.39668(16) 0.0221(5) Uani 1 1 d . . .
N3 N 0.4422(2) 0.7905(2) 0.24801(16) 0.0182(5) Uani 1 1 d . . .
C14 C -0.0031(3) 0.7315(2) -0.30398(18) 0.0164(6) Uani 1 1 d . . .
C4 C 0.1822(3) 0.8724(3) 0.26971(19) 0.0188(6) Uani 1 1 d . . .
C11 C 0.1676(3) 0.6827(2) -0.14001(18) 0.0150(5) Uani 1 1 d . . .
C22 C -0.0490(3) 0.7078(3) -0.03681(19) 0.0185(6) Uani 1 1 d . . .
C10 C 0.7697(3) 0.6855(3) 0.2078(2) 0.0255(6) Uani 1 1 d . . .
H10 H 0.7130 0.7113 0.1528 0.031 Uiso 1 1 calc R . .
C17 C 0.2581(3) 0.6672(3) -0.05189(18) 0.0170(5) Uani 1 1 d . . .
C3 C 0.0620(3) 0.9052(3) 0.3262(2) 0.0271(7) Uani 1 1 d . . .
H3 H 0.0734 0.8994 0.3918 0.032 Uiso 1 1 calc R . .
N1 N -0.0686(3) 0.9447(3) 0.2884(2) 0.0329(6) Uani 1 1 d . . .
N6 N 0.7865(2) 0.6669(2) 0.37602(16) 0.0191(5) Uani 1 1 d . . .
C13 C 0.1441(3) 0.7037(3) -0.31110(18) 0.0165(5) Uani 1 1 d . . .
C5 C 0.3293(3) 0.8271(3) 0.30631(19) 0.0172(5) Uani 1 1 d . . .
C6 C 0.5529(3) 0.7558(3) 0.31058(19) 0.0180(5) Uani 1 1 d . . .
C9 C 0.9888(3) 0.5973(3) 0.2802(2) 0.0260(6) Uani 1 1 d . . .
H9 H 1.0869 0.5588 0.2768 0.031 Uiso 1 1 calc R . .
C19 C 0.2049(3) 0.7045(3) -0.40957(19) 0.0186(6) Uani 1 1 d . . .
C12 C 0.2302(3) 0.6793(3) -0.22960(18) 0.0155(5) Uani 1 1 d . . .
O11 O -0.1671(2) 0.7818(2) -0.02480(16) 0.0377(6) Uani 1 1 d . . .
C16 C 0.0198(3) 0.7052(2) -0.13208(18) 0.0157(5) Uani 1 1 d . . .
C18 C 0.3907(3) 0.6453(3) -0.23869(19) 0.0187(6) Uani 1 1 d . . .
C1 C 0.0382(3) 0.9181(3) 0.1374(2) 0.0278(7) Uani 1 1 d . . .
H1 H 0.0261 0.9228 0.0719 0.033 Uiso 1 1 calc R . .
C8 C 0.9272(3) 0.6155(3) 0.3682(2) 0.0240(6) Uani 1 1 d . . .
H8 H 0.9846 0.5915 0.4229 0.029 Uiso 1 1 calc R . .
C2 C -0.0792(3) 0.9534(3) 0.1939(2) 0.0347(8) Uani 1 1 d . . .
H2 H -0.1692 0.9844 0.1652 0.042 Uiso 1 1 calc R . .
O7 O -0.0901(3) 0.8734(2) -0.44414(17) 0.0390(6) Uani 1 1 d . . .
C20 C -0.0944(3) 0.7711(3) -0.39338(19) 0.0199(6) Uani 1 1 d . . .
O19 O 0.4146(3) 0.9600(3) -0.14910(19) 0.0443(6) Uani 1 1 d . . .
H4 H -0.016(5) 0.634(4) 0.085(3) 0.053 Uiso 1 1 d . . .
H5 H 0.294(3) 0.799(3) -0.496(2) 0.053 Uiso 1 1 d . . .
H6 H -0.3557 0.6763 -0.1854 0.053 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O13 2.082(2) . ?
Zn1 O14 2.084(2) . ?
Zn1 O1 2.087(2) . ?
Zn1 O15 2.090(2) . ?
Zn1 N2 2.153(2) . ?
Zn1 N3 2.247(2) . ?
Zn2 O8 2.003(2) 1_656 ?
Zn2 O16 2.047(2) . ?
Zn2 N5 2.059(2) . ?
Zn2 O17 2.080(3) . ?
Zn2 N6 2.224(2) . ?
Zn2 O18 2.429(2) . ?
O1 C17 1.263(3) . ?
O8 C20 1.262(4) . ?
O8 Zn2 2.003(2) 1_454 ?
O2 C17 1.243(3) . ?
O9 C21 1.221(3) . ?
O12 C22 1.298(3) . ?
O12 H4 0.88(5) . ?
O5 C19 1.298(4) . ?
O5 H5 0.98(3) . ?
O10 C21 1.300(4) . ?
O10 H6 0.8306 . ?
O4 C18 1.257(3) . ?
C7 N6 1.344(4) . ?
C7 C10 1.380(4) . ?
C7 C6 1.471(4) . ?
O3 C18 1.253(4) . ?
N7 C9 1.324(4) . ?
N7 C10 1.338(4) . ?
C21 C15 1.508(4) . ?
N5 C6 1.329(4) . ?
N5 N4 1.358(3) . ?
N2 C1 1.328(4) . ?
N2 C4 1.339(4) . ?
O6 C19 1.211(4) . ?
C15 C14 1.394(4) . ?
C15 C16 1.395(4) . ?
N4 C5 1.319(4) . ?
N3 C6 1.352(3) . ?
N3 C5 1.358(3) . ?
C14 C13 1.393(4) . ?
C14 C20 1.507(4) . ?
C4 C3 1.393(4) . ?
C4 C5 1.466(4) . ?
C11 C12 1.397(4) . ?
C11 C16 1.406(4) . ?
C11 C17 1.512(4) . ?
C22 O11 1.212(3) . ?
C22 C16 1.494(4) . ?
C10 H10 0.9300 . ?
C3 N1 1.328(4) . ?
C3 H3 0.9300 . ?
N1 C2 1.332(4) . ?
N6 C8 1.334(4) . ?
C13 C12 1.397(4) . ?
C13 C19 1.504(4) . ?
C9 C8 1.382(4) . ?
C9 H9 0.9300 . ?
C12 C18 1.517(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C2 H2 0.9300 . ?
O7 C20 1.235(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Zn1 O14 176.20(8) . . ?
O13 Zn1 O1 88.17(8) . . ?
O14 Zn1 O1 89.16(9) . . ?
O13 Zn1 O15 95.60(9) . . ?
O14 Zn1 O15 87.26(9) . . ?
O1 Zn1 O15 93.30(8) . . ?
O13 Zn1 N2 87.53(9) . . ?
O14 Zn1 N2 89.80(9) . . ?
O1 Zn1 N2 90.90(9) . . ?
O15 Zn1 N2 174.84(9) . . ?
O13 Zn1 N3 84.48(9) . . ?
O14 Zn1 N3 97.57(9) . . ?
O1 Zn1 N3 166.21(8) . . ?
O15 Zn1 N3 99.01(9) . . ?
N2 Zn1 N3 77.16(9) . . ?
O8 Zn2 O16 89.09(9) 1_656 . ?
O8 Zn2 N5 173.38(9) 1_656 . ?
O16 Zn2 N5 96.79(9) . . ?
O8 Zn2 O17 88.86(10) 1_656 . ?
O16 Zn2 O17 99.16(10) . . ?
N5 Zn2 O17 93.18(11) . . ?
O8 Zn2 N6 97.54(9) 1_656 . ?
O16 Zn2 N6 160.14(9) . . ?
N5 Zn2 N6 75.91(9) . . ?
O17 Zn2 N6 99.67(9) . . ?
O8 Zn2 O18 92.56(8) 1_656 . ?
O16 Zn2 O18 83.05(9) . . ?
N5 Zn2 O18 85.17(9) . . ?
O17 Zn2 O18 177.40(9) . . ?
N6 Zn2 O18 77.99(8) . . ?
C17 O1 Zn1 123.15(17) . . ?
C20 O8 Zn2 128.10(18) . 1_454 ?
C22 O12 H4 109(3) . . ?
C19 O5 H5 108.0(19) . . ?
C21 O10 H6 112.8 . . ?
N6 C7 C10 120.7(3) . . ?
N6 C7 C6 114.3(2) . . ?
C10 C7 C6 125.0(2) . . ?
C9 N7 C10 118.2(3) . . ?
O9 C21 O10 125.0(3) . . ?
O9 C21 C15 120.8(3) . . ?
O10 C21 C15 114.2(2) . . ?
C6 N5 N4 107.2(2) . . ?
C6 N5 Zn2 117.88(19) . . ?
N4 N5 Zn2 134.78(18) . . ?
C1 N2 C4 117.9(2) . . ?
C1 N2 Zn1 125.3(2) . . ?
C4 N2 Zn1 115.80(18) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 C21 116.8(2) . . ?
C16 C15 C21 122.8(2) . . ?
C5 N4 N5 105.3(2) . . ?
C6 N3 C5 101.6(2) . . ?
C6 N3 Zn1 148.51(18) . . ?
C5 N3 Zn1 108.55(17) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C20 120.9(2) . . ?
C13 C14 C20 119.5(2) . . ?
N2 C4 C3 120.5(3) . . ?
N2 C4 C5 114.9(2) . . ?
C3 C4 C5 124.6(3) . . ?
C12 C11 C16 120.1(2) . . ?
C12 C11 C17 119.9(2) . . ?
C16 C11 C17 120.0(2) . . ?
O11 C22 O12 123.9(3) . . ?
O11 C22 C16 122.2(2) . . ?
O12 C22 C16 113.9(2) . . ?
N7 C10 C7 121.0(3) . . ?
N7 C10 H10 119.5 . . ?
C7 C10 H10 119.5 . . ?
O2 C17 O1 126.2(2) . . ?
O2 C17 C11 118.9(2) . . ?
O1 C17 C11 114.9(2) . . ?
N1 C3 C4 121.5(3) . . ?
N1 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 N1 C2 116.9(3) . . ?
C8 N6 C7 117.8(2) . . ?
C8 N6 Zn2 128.12(18) . . ?
C7 N6 Zn2 113.22(17) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 C19 117.3(2) . . ?
C12 C13 C19 121.8(2) . . ?
N4 C5 N3 113.6(2) . . ?
N4 C5 C4 124.5(2) . . ?
N3 C5 C4 121.8(2) . . ?
N5 C6 N3 112.1(2) . . ?
N5 C6 C7 117.5(2) . . ?
N3 C6 C7 130.4(2) . . ?
N7 C9 C8 121.2(3) . . ?
N7 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
O6 C19 O5 125.3(3) . . ?
O6 C19 C13 122.4(3) . . ?
O5 C19 C13 112.2(2) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 C18 120.0(2) . . ?
C11 C12 C18 120.6(2) . . ?
C15 C16 C11 119.7(2) . . ?
C15 C16 C22 119.4(2) . . ?
C11 C16 C22 120.9(2) . . ?
O3 C18 O4 126.0(2) . . ?
O3 C18 C12 118.6(2) . . ?
O4 C18 C12 115.4(2) . . ?
N2 C1 C2 120.8(3) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N6 C8 C9 121.0(3) . . ?
N6 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
N1 C2 C1 122.3(3) . . ?
N1 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
O7 C20 O8 127.3(3) . . ?
O7 C20 C14 116.7(3) . . ?
O8 C20 C14 116.0(2) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 1007279'
