# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1402574'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cd2 N9 O9'
_chemical_formula_sum            'C48 H38 Cd2 N9 O9'
_chemical_formula_weight         1109.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
_symmetry_space_group_name_Hall  '-C 2yc '

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                   25.1439(5)
_cell_length_b                   18.3001(3)
_cell_length_c                   16.0070(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.410(2)
_cell_angle_gamma                90.00
_cell_volume                     5927.59(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    160.0(10)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2228
_exptl_absorpt_coefficient_mu    6.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3070
_exptl_absorpt_correction_T_max  0.3432
_exptl_absorpt_process_details   CrysAlisPro


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      160.0(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11990
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         66.96
_reflns_number_total             5087
_reflns_number_gt                4315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1946P)²+23.9906P] 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     SHELXL
_refine_ls_extinction_coef       0.00025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5087
_refine_ls_number_parameters     265
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2671
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.075
_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
N3 N 0.1312(2) 0.6236(3) 0.3313(3) 0.090(2) Uani 1 1 d GU . .
C20 C 0.0813(2) 0.5878(4) 0.3281(4) 0.124(3) Uani 1 1 d GU . .
H20 H 0.0669 0.5421 0.2969 0.149 Uiso 1 1 calc R . .
C21 C 0.0529(3) 0.6202(5) 0.3715(4) 0.131(4) Uani 1 1 d GU . .
H21 H 0.0195 0.5962 0.3693 0.157 Uiso 1 1 calc R . .
C22 C 0.0745(3) 0.6884(5) 0.4182(5) 0.125(3) Uani 1 1 d GU . .
H22 H 0.0555 0.7101 0.4472 0.151 Uiso 1 1 calc R . .
C23 C 0.1244(3) 0.7243(4) 0.4214(4) 0.123(3) Uani 1 1 d GU . .
H23 H 0.1388 0.7700 0.4526 0.148 Uiso 1 1 calc R . .
C24 C 0.1528(3) 0.6919(3) 0.3780(3) 0.120(3) Uani 1 1 d GU . .
H24 H 0.1862 0.7159 0.3802 0.144 Uiso 1 1 calc R . .
N2 N 0.2788(2) 0.5478(3) 0.4870(3) 0.084(2) Uani 1 1 d GU . .
C15 C 0.2640(2) 0.5421(3) 0.5477(3) 0.106(3) Uani 1 1 d GU . .
H15 H 0.2203 0.5523 0.5206 0.127 Uiso 1 1 calc R . .
C16 C 0.3059(3) 0.5216(3) 0.6541(3) 0.113(3) Uani 1 1 d GU . .
H16 H 0.2901 0.5148 0.6933 0.136 Uiso 1 1 calc R . .
C17 C 0.3735(3) 0.5123(4) 0.6963(3) 0.112(3) Uani 1 1 d GU . .
H17 H 0.4019 0.4962 0.7646 0.134 Uiso 1 1 calc R . .
C18 C 0.4019(2) 0.5265(4) 0.6395(3) 0.115(3) Uani 1 1 d GU . .
H18 H 0.4468 0.5296 0.6697 0.139 Uiso 1 1 calc R . .
C19 C 0.3454(2) 0.5355(3) 0.5215(3) 0.104(3) Uani 1 1 d GU . .
H19 H 0.3548 0.5328 0.4734 0.125 Uiso 1 1 calc R . .
N1 N 0.1262(2) 0.5753(2) 0.1220(3) 0.0632(17) Uani 1 1 d GU . .
C10 C 0.0711(2) 0.5929(3) 0.0800(3) 0.121(3) Uani 1 1 d GU . .
H10 H 0.0605 0.6088 0.1237 0.146 Uiso 1 1 calc R . .
C11 C 0.0177(2) 0.5938(4) -0.0278(3) 0.131(4) Uani 1 1 d GU . .
H11 H -0.0259 0.6038 -0.0541 0.157 Uiso 1 1 calc R . .
C12 C 0.0376(3) 0.5787(4) -0.0866(3) 0.113(3) Uani 1 1 d GU . .
H12 H 0.0079 0.5819 -0.1585 0.135 Uiso 1 1 calc R . .
C13 C 0.0971(3) 0.5601(3) -0.0450(3) 0.105(3) Uani 1 1 d GU . .
H13 H 0.1104 0.5445 -0.0853 0.126 Uiso 1 1 calc R . .
C14 C 0.1423(3) 0.5637(3) 0.0638(3) 0.093(3) Uani 1 1 d GU . .
H14 H 0.1869 0.5569 0.0936 0.112 Uiso 1 1 calc R . .
Cd1 Cd 0.20344(2) 0.56397(2) 0.30386(4) 0.0421(3) Uani 1 1 d . . .
O1 O 0.2525(14) 0.1827(15) 0.4743(19) 0.141(8) Uani 0.50 1 d PU A -1
H1W H 0.2683 0.2255 0.4945 0.211 Uiso 0.50 1 d PR A -1
H2W H 0.2239 0.1720 0.4847 0.211 Uiso 0.50 1 d PR A -1
O2 O 0.2088(3) 0.0977(3) 0.2028(5) 0.0543(14) Uani 1 1 d . . .
O3 O 0.2613(3) 0.1912(3) 0.1938(5) 0.0577(15) Uani 1 1 d . . .
O4 O 0.2210(3) 0.4415(3) 0.2730(5) 0.0532(14) Uani 1 1 d . . .
O5 O 0.1387(3) 0.4584(3) 0.2857(4) 0.0448(12) Uani 1 1 d . . .
N4 N 0.0000 0.2535(4) 0.2500 0.0355(16) Uani 1 2 d S . .
N5 N 0.0267(4) 0.1391(4) 0.2459(9) 0.076(3) Uani 1 1 d . . .
C1 C 0.1729(4) 0.4177(4) 0.2696(5) 0.0383(14) Uani 1 1 d . . .
C2 C 0.1562(3) 0.3374(4) 0.2486(5) 0.0369(14) Uani 1 1 d . . .
C3 C 0.1059(3) 0.3101(4) 0.2528(6) 0.0407(15) Uani 1 1 d . . .
H3 H 0.0823 0.3413 0.2658 0.049 Uiso 1 1 calc R . .
C4 C 0.0915(3) 0.2365(4) 0.2374(6) 0.0430(16) Uani 1 1 d . . .
C5 C 0.1273(4) 0.1895(3) 0.2201(6) 0.0415(15) Uani 1 1 d . . .
H5 H 0.1180 0.1397 0.2114 0.050 Uiso 1 1 calc R . .
C6 C 0.1770(3) 0.2173(4) 0.2159(5) 0.0385(14) Uani 1 1 d . . .
C7 C 0.1916(3) 0.2909(4) 0.2307(5) 0.0387(14) Uani 1 1 d . . .
H7 H 0.2253 0.3092 0.2286 0.046 Uiso 1 1 calc R . .
C8 C 0.2192(4) 0.1647(4) 0.2041(6) 0.0461(17) Uani 1 1 d . . .
C9 C 0.0398(4) 0.2063(4) 0.2432(7) 0.0496(18) 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
N3 C20 1.3900 . ?
N3 C24 1.3900 . ?
N3 Cd1 2.373(3) . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N2 C15 1.2332 . ?
N2 C19 1.4363 . ?
N2 Cd1 2.383(3) . ?
C15 C16 1.4213 . ?
C15 H15 0.9300 . ?
C16 C17 1.4178 . ?
C16 H16 0.9300 . ?
C17 C18 1.4740 . ?
C17 H17 0.9300 . ?
C18 C19 1.5586 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
N1 C10 1.1714 . ?
N1 C14 1.2339 . ?
N1 Cd1 2.362(3) . ?
C10 C11 1.4251 . ?
C10 H10 0.9300 . ?
C11 C12 1.3314 . ?
C11 H11 0.9300 . ?
C12 C13 1.2705 . ?
C12 H12 0.9300 . ?
C13 C14 1.4060 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
Cd1 O2 2.355(5) 4 ?
Cd1 O4 2.392(5) . ?
Cd1 O5 2.430(5) . ?
Cd1 O3 2.484(5) 4 ?
Cd1 C8 2.737(7) 4 ?
Cd1 C1 2.749(7) . ?
O1 H1W 0.8500 . ?
O1 H2W 0.8500 . ?
O2 C8 1.252(9) . ?
O2 Cd1 2.355(5) 4_545 ?
O3 C8 1.261(9) . ?
O3 Cd1 2.484(5) 4_545 ?
O4 C1 1.256(9) . ?
O5 C1 1.276(9) . ?
N4 C9 1.376(8) 2 ?
N4 C9 1.376(8) . ?
N5 C9 1.281(10) . ?
N5 N5 1.422(12) 2 ?
C1 C2 1.510(9) . ?
C2 C7 1.380(10) . ?
C2 C3 1.398(9) . ?
C3 C4 1.378(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(9) . ?
C4 C9 1.465(9) . ?
C5 C6 1.388(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(10) . ?
C6 C8 1.526(9) . ?
C7 H7 0.9300 . ?
C8 Cd1 2.737(7) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 N3 C24 120.0 . . ?
C20 N3 Cd1 123.31(8) . . ?
C24 N3 Cd1 114.59(9) . . ?
N3 C20 C21 120.0 . . ?
N3 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 N3 120.0 . . ?
C23 C24 H24 120.0 . . ?
N3 C24 H24 120.0 . . ?
C15 N2 C19 120.8 . . ?
C15 N2 Cd1 126.01(8) . . ?
C19 N2 Cd1 112.73(8) . . ?
N2 C15 C16 127.7 . . ?
N2 C15 H15 116.2 . . ?
C16 C15 H15 116.2 . . ?
C17 C16 C15 115.4 . . ?
C17 C16 H16 122.3 . . ?
C15 C16 H16 122.3 . . ?
C16 C17 C18 124.6 . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C19 109.9 . . ?
C17 C18 H18 125.1 . . ?
C19 C18 H18 125.1 . . ?
N2 C19 C18 119.8 . . ?
N2 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C10 N1 C14 114.9 . . ?
C10 N1 Cd1 123.93(8) . . ?
C14 N1 Cd1 121.18(8) . . ?
N1 C10 C11 129.9 . . ?
N1 C10 H10 115.0 . . ?
C11 C10 H10 115.0 . . ?
C12 C11 C10 112.0 . . ?
C12 C11 H11 124.0 . . ?
C10 C11 H11 124.0 . . ?
C13 C12 C11 120.3 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 118.1 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
N1 C14 C13 123.8 . . ?
N1 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
O2 Cd1 N1 91.59(19) 4 . ?
O2 Cd1 N3 136.78(18) 4 . ?
N1 Cd1 N3 91.65(12) . . ?
O2 Cd1 N2 90.34(19) 4 . ?
N1 Cd1 N2 177.47(17) . . ?
N3 Cd1 N2 88.07(11) . . ?
O2 Cd1 O4 86.73(18) 4 . ?
N1 Cd1 O4 86.85(19) . . ?
N3 Cd1 O4 136.48(18) . . ?
N2 Cd1 O4 91.6(2) . . ?
O2 Cd1 O5 141.51(17) 4 . ?
N1 Cd1 O5 85.42(17) . . ?
N3 Cd1 O5 81.70(17) . . ?
N2 Cd1 O5 92.05(17) . . ?
O4 Cd1 O5 54.81(17) . . ?
O2 Cd1 O3 54.50(18) 4 4 ?
N1 Cd1 O3 87.78(19) . 4 ?
N3 Cd1 O3 82.59(17) . 4 ?
N2 Cd1 O3 94.7(2) . 4 ?
O4 Cd1 O3 140.67(19) . 4 ?
O5 Cd1 O3 162.67(19) . 4 ?
O2 Cd1 C8 27.2(2) 4 4 ?
N1 Cd1 C8 88.3(2) . 4 ?
N3 Cd1 C8 110.0(2) . 4 ?
N2 Cd1 C8 94.2(2) . 4 ?
O4 Cd1 C8 113.4(2) . 4 ?
O5 Cd1 C8 166.9(2) . 4 ?
O3 Cd1 C8 27.4(2) 4 4 ?
O2 Cd1 C1 113.9(2) 4 . ?
N1 Cd1 C1 84.93(18) . . ?
N3 Cd1 C1 109.36(19) . . ?
N2 Cd1 C1 92.80(19) . . ?
O4 Cd1 C1 27.2(2) . . ?
O5 Cd1 C1 27.66(19) . . ?
O3 Cd1 C1 166.13(19) 4 . ?
C8 Cd1 C1 140.2(2) 4 . ?
H1W O1 H2W 113.2 . . ?
C8 O2 Cd1 93.7(4) . 4_545 ?
C8 O3 Cd1 87.5(4) . 4_545 ?
C1 O4 Cd1 92.5(4) . . ?
C1 O5 Cd1 90.2(4) . . ?
C9 N4 C9 102.1(8) 2 . ?
C9 N5 N5 106.3(4) . 2 ?
O4 C1 O5 122.4(6) . . ?
O4 C1 C2 118.8(6) . . ?
O5 C1 C2 118.7(6) . . ?
O4 C1 Cd1 60.4(4) . . ?
O5 C1 Cd1 62.1(3) . . ?
C2 C1 Cd1 178.7(5) . . ?
C7 C2 C3 120.3(6) . . ?
C7 C2 C1 121.1(6) . . ?
C3 C2 C1 118.5(6) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 C9 120.4(6) . . ?
C5 C4 C9 118.8(6) . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 C8 120.2(6) . . ?
C5 C6 C8 119.2(6) . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O2 C8 O3 124.0(7) . . ?
O2 C8 C6 117.7(6) . . ?
O3 C8 C6 118.3(6) . . ?
O2 C8 Cd1 59.2(4) . 4_545 ?
O3 C8 Cd1 65.1(4) . 4_545 ?
C6 C8 Cd1 175.3(5) . 4_545 ?
N5 C9 N4 112.7(6) . . ?
N5 C9 C4 128.4(6) . . ?
N4 C9 C4 118.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 N3 C20 C21 0.0 . . . . ?
Cd1 N3 C20 C21 162.62(10) . . . . ?
N3 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 N3 0.0 . . . . ?
C20 N3 C24 C23 0.0 . . . . ?
Cd1 N3 C24 C23 -164.07(9) . . . . ?
C19 N2 C15 C16 -1.9 . . . . ?
Cd1 N2 C15 C16 169.74(10) . . . . ?
N2 C15 C16 C17 5.2 . . . . ?
C15 C16 C17 C18 3.7 . . . . ?
C16 C17 C18 C19 -12.9 . . . . ?
C15 N2 C19 C18 -9.4 . . . . ?
Cd1 N2 C19 C18 177.85(9) . . . . ?
C17 C18 C19 N2 15.6 . . . . ?
C14 N1 C10 C11 9.2 . . . . ?
Cd1 N1 C10 C11 -171.81(10) . . . . ?
N1 C10 C11 C12 -7.3 . . . . ?
C10 C11 C12 C13 5.6 . . . . ?
C11 C12 C13 C14 -6.9 . . . . ?
C10 N1 C14 C13 -9.7 . . . . ?
Cd1 N1 C14 C13 171.31(10) . . . . ?
C12 C13 C14 N1 9.1 . . . . ?
C10 N1 Cd1 O2 -148.68(19) . . . 4 ?
C14 N1 Cd1 O2 30.22(18) . . . 4 ?
C10 N1 Cd1 N3 -11.78(14) . . . . ?
C14 N1 Cd1 N3 167.1 . . . . ?
C10 N1 Cd1 N2 72(4) . . . . ?
C14 N1 Cd1 N2 -109(4) . . . . ?
C10 N1 Cd1 O4 124.7(2) . . . . ?
C14 N1 Cd1 O4 -56.42(18) . . . . ?
C10 N1 Cd1 O5 69.75(18) . . . . ?
C14 N1 Cd1 O5 -111.35(16) . . . . ?
C10 N1 Cd1 O3 -94.30(19) . . . 4 ?
C14 N1 Cd1 O3 84.61(17) . . . 4 ?
C10 N1 Cd1 C8 -121.7(2) . . . 4 ?
C14 N1 Cd1 C8 57.18(19) . . . 4 ?
C10 N1 Cd1 C1 97.5(2) . . . . ?
C14 N1 Cd1 C1 -83.59(19) . . . . ?
C20 N3 Cd1 O2 178.3(2) . . . 4 ?
C24 N3 Cd1 O2 -18.2(3) . . . 4 ?
C20 N3 Cd1 N1 84.25(10) . . . . ?
C24 N3 Cd1 N1 -112.28(8) . . . . ?
C20 N3 Cd1 N2 -93.24(10) . . . . ?
C24 N3 Cd1 N2 70.23(10) . . . . ?
C20 N3 Cd1 O4 -2.9(3) . . . . ?
C24 N3 Cd1 O4 160.6(3) . . . . ?
C20 N3 Cd1 O5 -0.88(16) . . . . ?
C24 N3 Cd1 O5 162.59(15) . . . . ?
C20 N3 Cd1 O3 171.79(19) . . . 4 ?
C24 N3 Cd1 O3 -24.74(18) . . . 4 ?
C20 N3 Cd1 C8 173.0(2) . . . 4 ?
C24 N3 Cd1 C8 -23.5(2) . . . 4 ?
C20 N3 Cd1 C1 -0.95(19) . . . . ?
C24 N3 Cd1 C1 162.52(17) . . . . ?
C15 N2 Cd1 O2 165.60(19) . . . 4 ?
C19 N2 Cd1 O2 -22.15(17) . . . 4 ?
C15 N2 Cd1 N1 -55(4) . . . . ?
C19 N2 Cd1 N1 117(4) . . . . ?
C15 N2 Cd1 N3 28.80(14) . . . . ?
C19 N2 Cd1 N3 -159.0 . . . . ?
C15 N2 Cd1 O4 -107.7(2) . . . . ?
C19 N2 Cd1 O4 64.59(18) . . . . ?
C15 N2 Cd1 O5 -52.82(18) . . . . ?
C19 N2 Cd1 O5 119.43(16) . . . . ?
C15 N2 Cd1 O3 111.20(19) . . . 4 ?
C19 N2 Cd1 O3 -76.55(17) . . . 4 ?
C15 N2 Cd1 C8 138.7(2) . . . 4 ?
C19 N2 Cd1 C8 -49.06(19) . . . 4 ?
C15 N2 Cd1 C1 -80.5(2) . . . . ?
C19 N2 Cd1 C1 91.75(18) . . . . ?
O2 Cd1 O4 C1 -176.8(5) 4 . . . ?
N1 Cd1 O4 C1 -85.0(5) . . . . ?
N3 Cd1 O4 C1 4.1(6) . . . . ?
N2 Cd1 O4 C1 93.0(5) . . . . ?
O5 Cd1 O4 C1 1.6(4) . . . . ?
O3 Cd1 O4 C1 -167.6(4) 4 . . . ?
C8 Cd1 O4 C1 -171.8(4) 4 . . . ?
O2 Cd1 O5 C1 1.0(6) 4 . . . ?
N1 Cd1 O5 C1 87.8(4) . . . . ?
N3 Cd1 O5 C1 -179.9(4) . . . . ?
N2 Cd1 O5 C1 -92.1(4) . . . . ?
O4 Cd1 O5 C1 -1.6(4) . . . . ?
O3 Cd1 O5 C1 155.0(6) 4 . . . ?
C8 Cd1 O5 C1 26.2(11) 4 . . . ?
Cd1 O4 C1 O5 -3.0(8) . . . . ?
Cd1 O4 C1 C2 178.8(5) . . . . ?
Cd1 O5 C1 O4 2.9(7) . . . . ?
Cd1 O5 C1 C2 -178.9(6) . . . . ?
O2 Cd1 C1 O4 3.5(5) 4 . . . ?
N1 Cd1 C1 O4 93.0(5) . . . . ?
N3 Cd1 C1 O4 -177.0(4) . . . . ?
N2 Cd1 C1 O4 -88.1(5) . . . . ?
O5 Cd1 C1 O4 -177.2(7) . . . . ?
O3 Cd1 C1 O4 34.5(11) 4 . . . ?
C8 Cd1 C1 O4 11.8(6) 4 . . . ?
O2 Cd1 C1 O5 -179.3(4) 4 . . . ?
N1 Cd1 C1 O5 -89.8(4) . . . . ?
N3 Cd1 C1 O5 0.1(5) . . . . ?
N2 Cd1 C1 O5 89.1(4) . . . . ?
O4 Cd1 C1 O5 177.2(7) . . . . ?
O3 Cd1 C1 O5 -148.4(8) 4 . . . ?
C8 Cd1 C1 O5 -171.0(4) 4 . . . ?
O2 Cd1 C1 C2 -48(25) 4 . . . ?
N1 Cd1 C1 C2 42(25) . . . . ?
N3 Cd1 C1 C2 132(25) . . . . ?
N2 Cd1 C1 C2 -139(25) . . . . ?
O4 Cd1 C1 C2 -51(25) . . . . ?
O5 Cd1 C1 C2 132(25) . . . . ?
O3 Cd1 C1 C2 -17(26) 4 . . . ?
C8 Cd1 C1 C2 -40(25) 4 . . . ?
O4 C1 C2 C7 -1.7(10) . . . . ?
O5 C1 C2 C7 -180.0(7) . . . . ?
Cd1 C1 C2 C7 49(26) . . . . ?
O4 C1 C2 C3 175.1(7) . . . . ?
O5 C1 C2 C3 -3.1(10) . . . . ?
Cd1 C1 C2 C3 -134(25) . . . . ?
C7 C2 C3 C4 -0.9(11) . . . . ?
C1 C2 C3 C4 -177.8(7) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C2 C3 C4 C9 178.9(7) . . . . ?
C3 C4 C5 C6 -1.5(12) . . . . ?
C9 C4 C5 C6 -179.1(7) . . . . ?
C4 C5 C6 C7 1.2(11) . . . . ?
C4 C5 C6 C8 176.0(7) . . . . ?
C5 C6 C7 C2 -0.7(11) . . . . ?
C8 C6 C7 C2 -175.5(7) . . . . ?
C3 C2 C7 C6 0.6(10) . . . . ?
C1 C2 C7 C6 177.4(6) . . . . ?
Cd1 O2 C8 O3 5.7(9) 4_545 . . . ?
Cd1 O2 C8 C6 -175.9(6) 4_545 . . . ?
Cd1 O3 C8 O2 -5.4(9) 4_545 . . . ?
Cd1 O3 C8 C6 176.3(6) 4_545 . . . ?
C7 C6 C8 O2 172.0(7) . . . . ?
C5 C6 C8 O2 -2.8(11) . . . . ?
C7 C6 C8 O3 -9.6(11) . . . . ?
C5 C6 C8 O3 175.6(7) . . . . ?
C7 C6 C8 Cd1 125(7) . . . 4_545 ?
C5 C6 C8 Cd1 -50(7) . . . 4_545 ?
N5 N5 C9 N4 0.7(15) 2 . . . ?
N5 N5 C9 C4 178.5(10) 2 . . . ?
C9 N4 C9 N5 -0.3(6) 2 . . . ?
C9 N4 C9 C4 -178.3(10) 2 . . . ?
C3 C4 C9 N5 -168.9(10) . . . . ?
C5 C4 C9 N5 8.7(15) . . . . ?
C3 C4 C9 N4 8.8(12) . . . . ?
C5 C4 C9 N4 -173.7(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1W O1 0.85 1.91 2.62(5) 140.5 7_556

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        66.96
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.212
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1445518'
_audit_update_record             
;
2016-03-25 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 Cd3 N9 O18'
_chemical_formula_sum            'C43 H39 Cd3 N9 O18'
_chemical_formula_weight         1307.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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  '
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   18.944(4)
_cell_length_b                   23.156(5)
_cell_length_c                   14.411(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.63(3)
_cell_angle_gamma                90.00
_cell_volume                     5073.0(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7823
_cell_measurement_theta_min      1.6024
_cell_measurement_theta_max      28.0652

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7501
_exptl_absorpt_correction_T_max  0.8788
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17262
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4682
_reflns_number_gt                4178
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1132P)²+30.5862P] 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         4682
_refine_ls_number_parameters     329
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0748
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.2060
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002

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 0.442515(16) 1.153136(13) 0.99642(2) 0.03393(9) Uani 1 1 d U . .
Cd2 Cd 0.5000 1.0000 1.0000 0.03780(13) Uani 1 2 d S . .
O1 O 0.3369(2) 1.10661(18) 0.9929(4) 0.0787(14) Uani 1 1 d . . .
O2 O 0.44901(16) 1.04981(16) 1.0922(3) 0.0471(9) Uani 1 1 d . . .
O3 O 0.43593(18) 0.92068(15) 1.3734(3) 0.0488(10) Uani 1 1 d . . .
O4 O 0.3197(3) 0.8655(2) 1.2787(4) 0.0990(19) Uani 1 1 d . . .
O5 O -0.37605(17) 0.95430(15) 0.5998(3) 0.0533(12) Uani 1 1 d . . .
O6 O -0.4112(2) 0.86246(17) 0.6015(3) 0.0522(4) Uani 1 1 d U . .
O7 O -0.1738(2) 0.73461(19) 0.9081(3) 0.0665(5) Uani 1 1 d U . .
O8 O -0.0488(2) 0.74243(16) 0.9338(3) 0.0645(13) Uani 1 1 d . . .
O9 O 0.4823(3) 1.2002(2) 1.1610(3) 0.0884(16) Uani 1 1 d . . .
N5 N 0.1642(10) 0.7142(6) 0.945(2) 0.3160(2) Uani 0.50 1 d PDU . .
N1 N 0.0411(2) 0.94320(17) 0.9280(3) 0.0392(4) Uani 1 1 d U . .
N2 N 0.0330(2) 1.0344(2) 0.8880(4) 0.0619(16) Uani 1 1 d . . .
H2A H 0.0477 1.0693 0.8862 0.074 Uiso 1 1 calc R . .
N3 N -0.0532(2) 1.0137(2) 0.8299(4) 0.0622(16) Uani 1 1 d . . .
N4 N 0.1649(11) 0.8225(8) 0.2971(14) 0.3160(2) Uani 1 1 d U . .
H4A H 0.1908 0.8573 0.3122 0.379 Uiso 1 1 calc R . .
H4B H 0.2077 0.7962 0.3217 0.379 Uiso 1 1 calc R . .
C1 C 0.3731(2) 1.0628(2) 1.0530(4) 0.0475(13) Uani 1 1 d . . .
C2 C 0.3199(2) 1.0245(2) 1.0730(4) 0.0425(13) Uani 1 1 d . . .
C3 C 0.2295(2) 1.0264(2) 1.0000(4) 0.0422(13) Uani 1 1 d . . .
H3 H 0.2010 1.0511 0.9367 0.051 Uiso 1 1 calc R . .
C4 C 0.1808(3) 0.9912(2) 1.0206(4) 0.0503(15) Uani 1 1 d . . .
C5 C 0.2231(3) 0.9530(2) 1.1108(4) 0.0474(4) Uani 1 1 d U . .
H5 H 0.1908 0.9285 1.1234 0.057 Uiso 1 1 calc R . .
C6 C 0.3139(3) 0.9509(2) 1.1831(4) 0.0472(4) Uani 1 1 d U . .
C7 C 0.3629(3) 0.9875(2) 1.1685(4) 0.0464(14) Uani 1 1 d . . .
H7 H 0.4239 0.9878 1.2212 0.056 Uiso 1 1 calc R . .
C8 C 0.3585(3) 0.9100(3) 1.2865(4) 0.0531(16) Uani 1 1 d . . .
C9 C 0.0849(3) 0.9934(2) 0.9429(3) 0.0396(4) Uani 1 1 d U . .
C10 C -0.0445(2) 0.9603(2) 0.8569(4) 0.0468(14) Uani 1 1 d . . .
C11 C -0.1108(3) 0.9160(2) 0.8246(4) 0.0484(15) Uani 1 1 d . . .
C12 C -0.1995(2) 0.9309(2) 0.7458(4) 0.0418(13) Uani 1 1 d . . .
H12 H -0.2162 0.9676 0.7129 0.050 Uiso 1 1 calc R . .
C13 C -0.2622(2) 0.8892(2) 0.7185(4) 0.0419(13) Uani 1 1 d . . .
C14 C -0.2371(3) 0.8348(2) 0.7677(5) 0.0535(17) Uani 1 1 d . . .
H14 H -0.2800 0.8077 0.7486 0.064 Uiso 1 1 calc R . .
C15 C -0.1496(3) 0.8201(2) 0.8446(4) 0.0457(14) Uani 1 1 d . . .
C16 C -0.0870(3) 0.8613(2) 0.8702(4) 0.0514(16) Uani 1 1 d . . .
H16 H -0.0277 0.8517 0.9193 0.062 Uiso 1 1 calc R . .
C17 C -0.3584(3) 0.9033(2) 0.6321(4) 0.0504(4) Uani 1 1 d U . .
C18 C -0.1232(3) 0.7612(2) 0.8966(4) 0.0516(16) Uani 1 1 d . . .
C19 C 0.5000 1.1758(4) 1.2500 0.074(3) Uani 1 2 d S . .
H19 H 0.5000 1.1356 1.2500 0.088 Uiso 1 2 calc SR . .
C20 C 0.1132(14) 0.8180(10) 0.1853(18) 0.3160(2) Uani 1 1 d U . .
H20A H 0.0780 0.8523 0.1526 0.474 Uiso 1 1 calc R . .
H20B H 0.0755 0.7851 0.1635 0.474 Uiso 1 1 calc R . .
H20C H 0.1478 0.8134 0.1572 0.474 Uiso 1 1 calc R . .
C21 C 0.1415(13) 0.8175(10) 0.3691(18) 0.3160(2) Uani 1 1 d U . .
H21A H 0.0944 0.8439 0.3454 0.474 Uiso 1 1 calc R . .
H21B H 0.1911 0.8264 0.4467 0.474 Uiso 1 1 calc R . .
H21C H 0.1224 0.7787 0.3662 0.474 Uiso 1 1 calc R . .
C22 C 0.1922(13) 0.7672(6) 0.978(3) 0.3161(4) Uani 0.50 1 d PDU . .
C23 C 0.0823(11) 0.7040(10) 0.858(3) 0.3160(4) Uani 0.50 1 d PDU . .


_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 2.247(4) . ?
Cd1 O6 2.257(3) 6_676 ?
Cd1 O9 2.291(5) . ?
Cd1 O8 2.301(4) 3 ?
Cd1 O3 2.412(4) 6_575 ?
Cd1 O7 2.586(4) 3 ?
Cd1 O4 2.595(4) 6_575 ?
Cd2 O5 2.161(3) 2_556 ?
Cd2 O5 2.161(3) 6_676 ?
Cd2 O2 2.358(4) . ?
Cd2 O2 2.358(4) 5_677 ?
Cd2 O3 2.352(3) 2_657 ?
Cd2 O3 2.352(3) 6_575 ?
O1 C1 1.242(6) . ?
O2 C1 1.227(5) . ?
O3 C8 1.260(5) . ?
O3 Cd2 2.352(3) 2_657 ?
O3 Cd1 2.412(4) 6_576 ?
O4 C8 1.233(7) . ?
O4 Cd1 2.595(4) 6_576 ?
O5 C17 1.240(6) . ?
O5 Cd2 2.161(3) 2_556 ?
O6 C17 1.250(6) . ?
O6 Cd1 2.257(3) 6_475 ?
O7 C18 1.232(8) . ?
O7 Cd1 2.586(4) 3_445 ?
O8 C18 1.250(6) . ?
O8 Cd1 2.301(4) 3_445 ?
O9 C19 1.251(6) . ?
N5 C23 1.306(15) . ?
N5 C22 1.309(15) . ?
N1 C10 1.361(5) . ?
N1 C9 1.368(6) . ?
N2 C9 1.251(6) . ?
N2 N3 1.401(6) . ?
N2 H2A 0.8600 . ?
N3 C10 1.277(7) . ?
N4 C20 1.30(3) . ?
N4 C21 1.35(3) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.495(7) . ?
C2 C3 1.374(5) . ?
C2 C7 1.398(7) . ?
C3 C4 1.390(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(7) . ?
C4 C9 1.459(6) . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(8) . ?
C6 C8 1.527(7) . ?
C7 H7 0.9300 . ?
C10 C11 1.466(7) . ?
C11 C16 1.372(7) . ?
C11 C12 1.400(5) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(7) . ?
C13 C17 1.507(6) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(7) . ?
C15 C18 1.492(7) . ?
C16 H16 0.9300 . ?
C19 O9 1.251(6) 2_657 ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O6 131.22(14) . 6_676 ?
O1 Cd1 O9 89.41(19) . . ?
O6 Cd1 O9 82.40(16) 6_676 . ?
O1 Cd1 O8 133.90(14) . 3 ?
O6 Cd1 O8 93.46(13) 6_676 3 ?
O9 Cd1 O8 85.53(17) . 3 ?
O1 Cd1 O3 89.37(15) . 6_575 ?
O6 Cd1 O3 83.34(12) 6_676 6_575 ?
O9 Cd1 O3 159.89(13) . 6_575 ?
O8 Cd1 O3 109.45(15) 3 6_575 ?
O1 Cd1 O7 81.52(14) . 3 ?
O6 Cd1 O7 142.32(14) 6_676 3 ?
O9 Cd1 O7 79.61(15) . 3 ?
O8 Cd1 O7 52.48(15) 3 3 ?
O3 Cd1 O7 120.01(11) 6_575 3 ?
O1 Cd1 O4 75.48(18) . 6_575 ?
O6 Cd1 O4 129.87(17) 6_676 6_575 ?
O9 Cd1 O4 146.56(17) . 6_575 ?
O8 Cd1 O4 84.10(15) 3 6_575 ?
O3 Cd1 O4 51.53(13) 6_575 6_575 ?
O7 Cd1 O4 68.89(14) 3 6_575 ?
O5 Cd2 O5 180.00(16) 2_556 6_676 ?
O5 Cd2 O2 88.09(13) 2_556 . ?
O5 Cd2 O2 91.91(13) 6_676 . ?
O5 Cd2 O2 91.91(13) 2_556 5_677 ?
O5 Cd2 O2 88.09(13) 6_676 5_677 ?
O2 Cd2 O2 180.000(1) . 5_677 ?
O5 Cd2 O3 89.23(12) 2_556 2_657 ?
O5 Cd2 O3 90.77(12) 6_676 2_657 ?
O2 Cd2 O3 98.07(13) . 2_657 ?
O2 Cd2 O3 81.93(13) 5_677 2_657 ?
O5 Cd2 O3 90.77(12) 2_556 6_575 ?
O5 Cd2 O3 89.23(12) 6_676 6_575 ?
O2 Cd2 O3 81.93(13) . 6_575 ?
O2 Cd2 O3 98.07(13) 5_677 6_575 ?
O3 Cd2 O3 180.000(1) 2_657 6_575 ?
C1 O1 Cd1 105.2(3) . . ?
C1 O2 Cd2 128.4(3) . . ?
C8 O3 Cd2 132.9(4) . 2_657 ?
C8 O3 Cd1 96.4(3) . 6_576 ?
Cd2 O3 Cd1 101.95(13) 2_657 6_576 ?
C8 O4 Cd1 88.4(3) . 6_576 ?
C17 O5 Cd2 131.2(3) . 2_556 ?
C17 O6 Cd1 139.6(3) . 6_475 ?
C18 O7 Cd1 85.8(3) . 3_445 ?
C18 O8 Cd1 98.9(4) . 3_445 ?
C19 O9 Cd1 124.6(5) . . ?
C23 N5 C22 120.7(16) . . ?
C10 N1 C9 102.1(4) . . ?
C9 N2 N3 108.3(4) . . ?
C9 N2 H2A 125.8 . . ?
N3 N2 H2A 125.8 . . ?
C10 N3 N2 104.8(4) . . ?
C20 N4 C21 126(2) . . ?
C20 N4 H4A 105.7 . . ?
C21 N4 H4A 105.7 . . ?
C20 N4 H4B 105.7 . . ?
C21 N4 H4B 105.7 . . ?
H4A N4 H4B 106.1 . . ?
O2 C1 O1 121.9(5) . . ?
O2 C1 C2 120.5(4) . . ?
O1 C1 C2 117.6(4) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 120.6(4) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 C9 120.5(5) . . ?
C3 C4 C9 119.8(4) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 121.2(5) . . ?
C7 C6 C8 120.3(4) . . ?
C5 C6 C8 118.3(5) . . ?
C6 C7 C2 118.8(4) . . ?
C6 C7 H7 120.6 . . ?
C2 C7 H7 120.6 . . ?
O4 C8 O3 122.2(5) . . ?
O4 C8 C6 118.5(4) . . ?
O3 C8 C6 119.1(5) . . ?
N2 C9 N1 111.8(4) . . ?
N2 C9 C4 131.3(5) . . ?
N1 C9 C4 116.9(4) . . ?
N3 C10 N1 113.0(4) . . ?
N3 C10 C11 130.6(4) . . ?
N1 C10 C11 116.5(4) . . ?
C16 C11 C12 120.6(4) . . ?
C16 C11 C10 121.3(4) . . ?
C12 C11 C10 118.2(4) . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 C17 119.4(4) . . ?
C14 C13 C17 119.8(4) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 C18 120.7(4) . . ?
C16 C15 C18 121.2(4) . . ?
C11 C16 C15 121.5(4) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O6 C17 O5 127.5(4) . . ?
O6 C17 C13 116.5(5) . . ?
O5 C17 C13 116.0(4) . . ?
O7 C18 O8 122.6(5) . . ?
O7 C18 C15 118.1(5) . . ?
O8 C18 C15 119.2(5) . . ?
O9 C19 O9 126.2(9) 2_657 . ?
O9 C19 H19 116.9 2_657 . ?
O9 C19 H19 116.9 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Cd1 O1 C1 -8.7(5) 6_676 . . . ?
O9 Cd1 O1 C1 -88.0(4) . . . . ?
O8 Cd1 O1 C1 -171.3(3) 3 . . . ?
O3 Cd1 O1 C1 71.9(4) 6_575 . . . ?
O7 Cd1 O1 C1 -167.6(4) 3 . . . ?
O4 Cd1 O1 C1 122.1(4) 6_575 . . . ?
O5 Cd2 O2 C1 -30.4(4) 2_556 . . . ?
O5 Cd2 O2 C1 149.6(4) 6_676 . . . ?
O2 Cd2 O2 C1 119(23) 5_677 . . . ?
O3 Cd2 O2 C1 -119.4(4) 2_657 . . . ?
O3 Cd2 O2 C1 60.6(4) 6_575 . . . ?
O1 Cd1 O9 C19 52.8(4) . . . . ?
O6 Cd1 O9 C19 -79.0(4) 6_676 . . . ?
O8 Cd1 O9 C19 -173.1(4) 3 . . . ?
O3 Cd1 O9 C19 -33.8(8) 6_575 . . . ?
O7 Cd1 O9 C19 134.3(4) 3 . . . ?
O4 Cd1 O9 C19 114.7(4) 6_575 . . . ?
C9 N2 N3 C10 0.3(7) . . . . ?
Cd2 O2 C1 O1 -83.1(6) . . . . ?
Cd2 O2 C1 C2 94.6(5) . . . . ?
Cd1 O1 C1 O2 -5.9(6) . . . . ?
Cd1 O1 C1 C2 176.3(4) . . . . ?
O2 C1 C2 C3 -157.1(5) . . . . ?
O1 C1 C2 C3 20.8(8) . . . . ?
O2 C1 C2 C7 24.3(8) . . . . ?
O1 C1 C2 C7 -157.8(5) . . . . ?
C7 C2 C3 C4 -0.3(8) . . . . ?
C1 C2 C3 C4 -178.9(5) . . . . ?
C2 C3 C4 C5 -3.0(9) . . . . ?
C2 C3 C4 C9 -180.0(5) . . . . ?
C3 C4 C5 C6 2.3(9) . . . . ?
C9 C4 C5 C6 179.2(5) . . . . ?
C4 C5 C6 C7 1.8(9) . . . . ?
C4 C5 C6 C8 176.7(5) . . . . ?
C5 C6 C7 C2 -5.1(9) . . . . ?
C8 C6 C7 C2 -179.9(5) . . . . ?
C3 C2 C7 C6 4.3(8) . . . . ?
C1 C2 C7 C6 -177.1(5) . . . . ?
Cd1 O4 C8 O3 12.2(7) 6_576 . . . ?
Cd1 O4 C8 C6 -172.7(5) 6_576 . . . ?
Cd2 O3 C8 O4 -126.1(6) 2_657 . . . ?
Cd1 O3 C8 O4 -13.3(7) 6_576 . . . ?
Cd2 O3 C8 C6 58.9(8) 2_657 . . . ?
Cd1 O3 C8 C6 171.7(5) 6_576 . . . ?
C7 C6 C8 O4 -155.4(6) . . . . ?
C5 C6 C8 O4 29.6(9) . . . . ?
C7 C6 C8 O3 19.7(9) . . . . ?
C5 C6 C8 O3 -155.3(6) . . . . ?
N3 N2 C9 N1 0.1(7) . . . . ?
N3 N2 C9 C4 -177.2(6) . . . . ?
C10 N1 C9 N2 -0.4(6) . . . . ?
C10 N1 C9 C4 177.3(5) . . . . ?
C5 C4 C9 N2 148.3(7) . . . . ?
C3 C4 C9 N2 -34.8(10) . . . . ?
C5 C4 C9 N1 -28.9(8) . . . . ?
C3 C4 C9 N1 148.1(5) . . . . ?
N2 N3 C10 N1 -0.6(7) . . . . ?
N2 N3 C10 C11 178.9(6) . . . . ?
C9 N1 C10 N3 0.7(7) . . . . ?
C9 N1 C10 C11 -179.0(5) . . . . ?
N3 C10 C11 C16 -175.3(7) . . . . ?
N1 C10 C11 C16 4.3(9) . . . . ?
N3 C10 C11 C12 4.5(10) . . . . ?
N1 C10 C11 C12 -176.0(5) . . . . ?
C16 C11 C12 C13 1.8(9) . . . . ?
C10 C11 C12 C13 -177.9(5) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C11 C12 C13 C17 -178.7(5) . . . . ?
C12 C13 C14 C15 -0.4(10) . . . . ?
C17 C13 C14 C15 178.3(6) . . . . ?
C13 C14 C15 C16 -0.9(10) . . . . ?
C13 C14 C15 C18 -179.5(6) . . . . ?
C12 C11 C16 C15 -3.3(10) . . . . ?
C10 C11 C16 C15 176.5(6) . . . . ?
C14 C15 C16 C11 2.7(10) . . . . ?
C18 C15 C16 C11 -178.6(6) . . . . ?
Cd1 O6 C17 O5 -7.3(11) 6_475 . . . ?
Cd1 O6 C17 C13 172.6(4) 6_475 . . . ?
Cd2 O5 C17 O6 10.3(10) 2_556 . . . ?
Cd2 O5 C17 C13 -169.6(4) 2_556 . . . ?
C12 C13 C17 O6 172.5(5) . . . . ?
C14 C13 C17 O6 -6.2(8) . . . . ?
C12 C13 C17 O5 -7.7(8) . . . . ?
C14 C13 C17 O5 173.7(6) . . . . ?
Cd1 O7 C18 O8 -4.8(5) 3_445 . . . ?
Cd1 O7 C18 C15 -179.7(4) 3_445 . . . ?
Cd1 O8 C18 O7 5.4(6) 3_445 . . . ?
Cd1 O8 C18 C15 -179.7(4) 3_445 . . . ?
C14 C15 C18 O7 -28.2(9) . . . . ?
C16 C15 C18 O7 153.2(6) . . . . ?
C14 C15 C18 O8 156.7(6) . . . . ?
C16 C15 C18 O8 -21.9(9) . . . . ?
Cd1 O9 C19 O9 -176.3(5) . . . 2_657 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.251
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.264


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1445519'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 Cd2 N4 O14'
_chemical_formula_sum            'C21 H16 Cd2 N4 O14'
_chemical_formula_weight         773.18

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   'P2(1)/c  '
_symmetry_space_group_name_HALL  '-P 2ybc  '
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                   7.7476(15)
_cell_length_b                   18.393(4)
_cell_length_c                   18.753(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.72(3)
_cell_angle_gamma                90.00
_cell_volume                     2616.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4677
_cell_measurement_theta_min      2.2145
_cell_measurement_theta_max      27.8048

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7491
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20639
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4882
_reflns_number_gt                3572
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1128P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4882
_refine_ls_number_parameters     372
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.2021
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.162
_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 0.45931(12) 0.16342(4) 0.10277(4) 0.0395(3) Uani 1 1 d . . .
Cd2 Cd 0.08366(15) 0.46304(4) 0.36255(4) 0.0557(4) Uani 1 1 d . . .
O1 O 0.0892(13) 0.5104(4) 0.2536(4) 0.062(3) Uani 1 1 d . . .
O2 O 0.0333(12) 0.6086(4) 0.3133(4) 0.053(2) Uani 1 1 d . . .
O3 O -0.0198(13) 0.8471(4) 0.1888(4) 0.059(2) Uani 1 1 d . . .
O4 O -0.0135(13) 0.8556(4) 0.0727(4) 0.054(2) Uani 1 1 d . . .
O5 O 0.4294(11) 0.4154(4) -0.2960(4) 0.047(2) Uani 1 1 d . . .
O6 O 0.4364(12) 0.2978(4) -0.2791(4) 0.056(2) Uani 1 1 d . . .
O7 O 0.4442(11) 0.2005(4) -0.0267(4) 0.048(2) Uani 1 1 d . . .
O8 O 0.3940(11) 0.2783(4) 0.0571(4) 0.049(2) Uani 1 1 d . . .
O9 O 0.1567(12) 0.1447(5) 0.0725(4) 0.067(3) Uani 1 1 d . . .
O10 O 0.7441(12) 0.2169(5) 0.1231(5) 0.070(3) Uani 1 1 d . . .
O11 O 0.5986(11) 0.0617(4) 0.0765(4) 0.053(2) Uani 1 1 d . . .
O12 O 0.3754(13) 0.4096(5) 0.3713(4) 0.066(3) Uani 1 1 d . . .
O13 O 0.1787(12) 0.5206(4) 0.4700(4) 0.054(2) Uani 1 1 d . . .
O14 O -0.2081(14) 0.4832(5) 0.3732(5) 0.069(3) Uani 1 1 d . . .
N1 N 0.2275(10) 0.5313(4) 0.0023(4) 0.0235(16) Uani 1 1 d . . .
N2 N 0.2653(14) 0.5847(5) -0.0966(5) 0.047(2) Uani 1 1 d . . .
H2 H 0.2907 0.5921 -0.1386 0.056 Uiso 1 1 calc R . .
N3 N 0.2099(13) 0.6356(5) -0.0541(4) 0.043(2) Uani 1 1 d . . .
N4 N 0.3074(16) 0.3456(7) 0.2208(7) 0.075(3) Uani 1 1 d U . .
H4A H 0.2768 0.3597 0.2625 0.090 Uiso 1 1 calc R . .
H4B H 0.3517 0.3004 0.2276 0.090 Uiso 1 1 calc R . .
C1 C 0.0673(15) 0.5785(6) 0.2584(6) 0.042(3) Uani 1 1 d . . .
C2 C 0.0841(14) 0.6240(5) 0.1915(5) 0.036(2) Uani 1 1 d . . .
C3 C 0.0437(15) 0.6971(5) 0.1909(6) 0.040(3) Uani 1 1 d . . .
H3 H 0.0107 0.7179 0.2313 0.048 Uiso 1 1 calc R . .
C4 C 0.0517(15) 0.7406(5) 0.1301(5) 0.036(2) Uani 1 1 d . . .
C5 C 0.0993(15) 0.7097(5) 0.0694(5) 0.037(2) Uani 1 1 d . . .
H5 H 0.1054 0.7381 0.0290 0.044 Uiso 1 1 calc R . .
C6 C 0.1384(12) 0.6348(5) 0.0699(5) 0.030(2) Uani 1 1 d . . .
C7 C 0.1351(15) 0.5927(6) 0.1307(5) 0.041(3) Uani 1 1 d . . .
H7 H 0.1664 0.5439 0.1313 0.049 Uiso 1 1 calc R . .
C8 C 0.0053(16) 0.8194(6) 0.1300(5) 0.041(3) Uani 1 1 d . . .
C9 C 0.1930(14) 0.6023(5) 0.0061(5) 0.034(2) Uani 1 1 d . . .
C10 C 0.2730(14) 0.5234(5) -0.0631(5) 0.034(2) Uani 1 1 d . . .
C11 C 0.3205(12) 0.4523(5) -0.0869(5) 0.029(2) Uani 1 1 d . . .
C12 C 0.3372(13) 0.3924(5) -0.0404(5) 0.032(2) Uani 1 1 d . . .
H12 H 0.3148 0.3985 0.0061 0.039 Uiso 1 1 calc R . .
C13 C 0.3851(13) 0.3250(5) -0.0604(5) 0.032(2) Uani 1 1 d . . .
C14 C 0.4120(13) 0.3165(5) -0.1325(5) 0.029(2) Uani 1 1 d . . .
H14 H 0.4412 0.2708 -0.1478 0.035 Uiso 1 1 calc R . .
C15 C 0.3967(13) 0.3722(5) -0.1791(5) 0.031(2) Uani 1 1 d . . .
C16 C 0.3510(15) 0.4410(5) -0.1578(5) 0.035(2) Uani 1 1 d . . .
H16 H 0.3405 0.4796 -0.1904 0.042 Uiso 1 1 calc R . .
C17 C 0.4216(14) 0.3615(6) -0.2569(5) 0.038(2) Uani 1 1 d . . .
C18 C 0.4100(15) 0.2629(6) -0.0064(5) 0.041(3) Uani 1 1 d . . .
C19 C 0.6983(18) 0.0636(6) 0.0308(6) 0.049(3) Uani 1 1 d . . .
H19 H 0.6778 0.0996 -0.0047 0.059 Uiso 1 1 calc R . .
C20 C 0.440(3) 0.3926(14) 0.2064(13) 0.167(9) Uani 1 1 d U . .
H20A H 0.4237 0.4004 0.1548 0.251 Uiso 1 1 calc R . .
H20B H 0.5534 0.3710 0.2240 0.251 Uiso 1 1 calc R . .
H20C H 0.4331 0.4382 0.2304 0.251 Uiso 1 1 calc R . .
C21 C 0.148(3) 0.3438(11) 0.1623(9) 0.109(6) Uani 1 1 d U . .
H21A H 0.1032 0.3923 0.1526 0.164 Uiso 1 1 calc R . .
H21B H 0.0594 0.3142 0.1775 0.164 Uiso 1 1 calc R . .
H21C H 0.1763 0.3237 0.1190 0.164 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O11 2.263(7) . ?
Cd1 O8 2.297(7) . ?
Cd1 O9 2.323(9) . ?
Cd1 O6 2.368(7) 4_566 ?
Cd1 O10 2.375(9) . ?
Cd1 O5 2.436(7) 4_566 ?
Cd1 O7 2.503(7) . ?
Cd1 C18 2.714(10) . ?
Cd1 C17 2.746(10) 4_566 ?
Cd2 O1 2.229(7) . ?
Cd2 O13 2.263(7) . ?
Cd2 O14 2.339(10) . ?
Cd2 O3 2.350(7) 2_545 ?
Cd2 O4 2.437(7) 2_545 ?
Cd2 O12 2.440(10) . ?
Cd2 C8 2.742(11) 2_545 ?
O1 C1 1.269(13) . ?
O2 C1 1.243(13) . ?
O3 C8 1.264(12) . ?
O3 Cd2 2.350(7) 2 ?
O4 C8 1.248(12) . ?
O4 Cd2 2.437(7) 2 ?
O5 C17 1.242(12) . ?
O5 Cd1 2.436(7) 4_565 ?
O6 C17 1.257(12) . ?
O6 Cd1 2.368(7) 4_565 ?
O7 C18 1.254(12) . ?
O8 C18 1.255(11) . ?
O11 C19 1.265(13) . ?
O13 C19 1.240(14) 2_655 ?
N1 C9 1.338(11) . ?
N1 C10 1.351(12) . ?
N2 C10 1.287(12) . ?
N2 N3 1.355(12) . ?
N2 H2 0.8600 . ?
N3 C9 1.314(12) . ?
N4 C20 1.41(2) . ?
N4 C21 1.478(19) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C1 C2 1.537(13) . ?
C2 C3 1.381(14) . ?
C2 C7 1.403(14) . ?
C3 C4 1.404(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(13) . ?
C4 C8 1.492(14) . ?
C5 C6 1.410(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(13) . ?
C6 C9 1.475(13) . ?
C7 H7 0.9300 . ?
C8 Cd2 2.742(11) 2 ?
C10 C11 1.453(13) . ?
C11 C12 1.394(13) . ?
C11 C16 1.412(12) . ?
C12 C13 1.368(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.418(13) . ?
C13 C18 1.513(13) . ?
C14 C15 1.337(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(13) . ?
C15 C17 1.522(13) . ?
C16 H16 0.9300 . ?
C17 Cd1 2.746(10) 4_565 ?
C19 O13 1.240(14) 2_645 ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Cd1 O8 139.3(3) . . ?
O11 Cd1 O9 109.1(3) . . ?
O8 Cd1 O9 84.9(3) . . ?
O11 Cd1 O6 125.6(3) . 4_566 ?
O8 Cd1 O6 91.1(2) . 4_566 ?
O9 Cd1 O6 90.5(3) . 4_566 ?
O11 Cd1 O10 84.8(3) . . ?
O8 Cd1 O10 78.8(3) . . ?
O9 Cd1 O10 163.6(3) . . ?
O6 Cd1 O10 88.2(3) 4_566 . ?
O11 Cd1 O5 78.6(3) . 4_566 ?
O8 Cd1 O5 142.1(2) . 4_566 ?
O9 Cd1 O5 81.4(3) . 4_566 ?
O6 Cd1 O5 54.1(2) 4_566 4_566 ?
O10 Cd1 O5 110.7(3) . 4_566 ?
O11 Cd1 O7 86.8(3) . . ?
O8 Cd1 O7 54.8(2) . . ?
O9 Cd1 O7 87.6(3) . . ?
O6 Cd1 O7 145.9(3) 4_566 . ?
O10 Cd1 O7 84.4(3) . . ?
O5 Cd1 O7 157.7(2) 4_566 . ?
O11 Cd1 C18 113.1(3) . . ?
O8 Cd1 C18 27.4(3) . . ?
O9 Cd1 C18 86.3(3) . . ?
O6 Cd1 C18 118.5(3) 4_566 . ?
O10 Cd1 C18 80.0(3) . . ?
O5 Cd1 C18 165.4(3) 4_566 . ?
O7 Cd1 C18 27.4(3) . . ?
O11 Cd1 C17 102.7(3) . 4_566 ?
O8 Cd1 C17 116.9(3) . 4_566 ?
O9 Cd1 C17 84.9(3) . 4_566 ?
O6 Cd1 C17 27.2(3) 4_566 4_566 ?
O10 Cd1 C17 101.0(3) . 4_566 ?
O5 Cd1 C17 26.9(3) 4_566 4_566 ?
O7 Cd1 C17 169.4(3) . 4_566 ?
C18 Cd1 C17 144.1(3) . 4_566 ?
O1 Cd2 O13 124.7(3) . . ?
O1 Cd2 O14 102.4(3) . . ?
O13 Cd2 O14 89.7(3) . . ?
O1 Cd2 O3 91.2(3) . 2_545 ?
O13 Cd2 O3 142.4(3) . 2_545 ?
O14 Cd2 O3 93.0(3) . 2_545 ?
O1 Cd2 O4 145.2(3) . 2_545 ?
O13 Cd2 O4 90.1(3) . 2_545 ?
O14 Cd2 O4 76.6(3) . 2_545 ?
O3 Cd2 O4 54.5(2) 2_545 2_545 ?
O1 Cd2 O12 91.7(3) . . ?
O13 Cd2 O12 90.0(3) . . ?
O14 Cd2 O12 163.0(3) . . ?
O3 Cd2 O12 77.1(3) 2_545 . ?
O4 Cd2 O12 86.4(3) 2_545 . ?
O1 Cd2 C8 118.4(3) . 2_545 ?
O13 Cd2 C8 116.5(3) . 2_545 ?
O14 Cd2 C8 83.7(3) . 2_545 ?
O3 Cd2 C8 27.4(3) 2_545 2_545 ?
O4 Cd2 C8 27.1(3) 2_545 2_545 ?
O12 Cd2 C8 81.2(3) . 2_545 ?
C1 O1 Cd2 107.0(7) . . ?
C8 O3 Cd2 93.8(6) . 2 ?
C8 O4 Cd2 90.2(6) . 2 ?
C17 O5 Cd1 90.6(6) . 4_565 ?
C17 O6 Cd1 93.4(6) . 4_565 ?
C18 O7 Cd1 85.7(6) . . ?
C18 O8 Cd1 95.1(6) . . ?
C19 O11 Cd1 120.6(7) . . ?
C19 O13 Cd2 113.6(7) 2_655 . ?
C9 N1 C10 104.1(7) . . ?
C10 N2 N3 107.8(8) . . ?
C10 N2 H2 126.1 . . ?
N3 N2 H2 126.1 . . ?
C9 N3 N2 106.4(8) . . ?
C20 N4 C21 113.9(17) . . ?
C20 N4 H4A 108.8 . . ?
C21 N4 H4A 108.8 . . ?
C20 N4 H4B 108.8 . . ?
C21 N4 H4B 108.8 . . ?
H4A N4 H4B 107.7 . . ?
O2 C1 O1 123.5(9) . . ?
O2 C1 C2 120.0(10) . . ?
O1 C1 C2 116.4(9) . . ?
C3 C2 C7 119.6(9) . . ?
C3 C2 C1 118.7(9) . . ?
C7 C2 C1 121.6(9) . . ?
C2 C3 C4 120.9(9) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.7(9) . . ?
C5 C4 C8 120.1(8) . . ?
C3 C4 C8 120.2(9) . . ?
C4 C5 C6 119.2(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.8(8) . . ?
C7 C6 C9 119.9(9) . . ?
C5 C6 C9 119.2(8) . . ?
C6 C7 C2 119.7(9) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
O4 C8 O3 121.5(10) . . ?
O4 C8 C4 120.4(9) . . ?
O3 C8 C4 118.1(8) . . ?
O4 C8 Cd2 62.7(5) . 2 ?
O3 C8 Cd2 58.8(5) . 2 ?
C4 C8 Cd2 176.8(7) . 2 ?
N3 C9 N1 110.7(8) . . ?
N3 C9 C6 127.1(9) . . ?
N1 C9 C6 122.1(8) . . ?
N2 C10 N1 110.8(8) . . ?
N2 C10 C11 128.9(9) . . ?
N1 C10 C11 120.3(8) . . ?
C12 C11 C16 117.4(9) . . ?
C12 C11 C10 121.1(8) . . ?
C16 C11 C10 121.5(9) . . ?
C13 C12 C11 122.7(8) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 117.6(8) . . ?
C12 C13 C18 120.3(9) . . ?
C14 C13 C18 122.1(9) . . ?
C15 C14 C13 121.8(9) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.2(8) . . ?
C14 C15 C17 121.0(9) . . ?
C16 C15 C17 118.8(9) . . ?
C15 C16 C11 120.3(9) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O5 C17 O6 121.9(9) . . ?
O5 C17 C15 119.6(9) . . ?
O6 C17 C15 118.5(9) . . ?
O5 C17 Cd1 62.5(5) . 4_565 ?
O6 C17 Cd1 59.4(5) . 4_565 ?
C15 C17 Cd1 177.6(7) . 4_565 ?
O7 C18 O8 124.3(9) . . ?
O7 C18 C13 119.5(9) . . ?
O8 C18 C13 116.2(9) . . ?
O7 C18 Cd1 66.9(5) . . ?
O8 C18 Cd1 57.5(5) . . ?
C13 C18 Cd1 173.4(7) . . ?
O13 C19 O11 124.5(11) 2_645 . ?
O13 C19 H19 117.7 2_645 . ?
O11 C19 H19 117.7 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Cd2 O1 C1 -31.8(10) . . . . ?
O14 Cd2 O1 C1 66.6(8) . . . . ?
O3 Cd2 O1 C1 159.9(8) 2_545 . . . ?
O4 Cd2 O1 C1 151.0(7) 2_545 . . . ?
O12 Cd2 O1 C1 -122.9(8) . . . . ?
C8 Cd2 O1 C1 156.2(8) 2_545 . . . ?
O11 Cd1 O7 C18 -164.1(7) . . . . ?
O8 Cd1 O7 C18 1.2(6) . . . . ?
O9 Cd1 O7 C18 86.7(7) . . . . ?
O6 Cd1 O7 C18 -0.7(9) 4_566 . . . ?
O10 Cd1 O7 C18 -79.0(7) . . . . ?
O5 Cd1 O7 C18 146.9(8) 4_566 . . . ?
C17 Cd1 O7 C18 42.2(19) 4_566 . . . ?
O11 Cd1 O8 C18 21.6(9) . . . . ?
O9 Cd1 O8 C18 -91.9(7) . . . . ?
O6 Cd1 O8 C18 177.7(7) 4_566 . . . ?
O10 Cd1 O8 C18 89.7(7) . . . . ?
O5 Cd1 O8 C18 -160.8(6) 4_566 . . . ?
O7 Cd1 O8 C18 -1.2(6) . . . . ?
C17 Cd1 O8 C18 -173.5(7) 4_566 . . . ?
O8 Cd1 O11 C19 14.3(12) . . . . ?
O9 Cd1 O11 C19 119.2(9) . . . . ?
O6 Cd1 O11 C19 -135.8(9) 4_566 . . . ?
O10 Cd1 O11 C19 -51.8(9) . . . . ?
O5 Cd1 O11 C19 -164.1(10) 4_566 . . . ?
O7 Cd1 O11 C19 32.9(9) . . . . ?
C18 Cd1 O11 C19 25.0(10) . . . . ?
C17 Cd1 O11 C19 -151.9(9) 4_566 . . . ?
O1 Cd2 O13 C19 -31.1(10) . . . 2_655 ?
O14 Cd2 O13 C19 -136.1(9) . . . 2_655 ?
O3 Cd2 O13 C19 129.4(9) 2_545 . . 2_655 ?
O4 Cd2 O13 C19 147.3(9) 2_545 . . 2_655 ?
O12 Cd2 O13 C19 60.9(9) . . . 2_655 ?
C8 Cd2 O13 C19 141.0(9) 2_545 . . 2_655 ?
C10 N2 N3 C9 2.5(12) . . . . ?
Cd2 O1 C1 O2 -6.0(14) . . . . ?
Cd2 O1 C1 C2 174.3(7) . . . . ?
O2 C1 C2 C3 -6.3(16) . . . . ?
O1 C1 C2 C3 173.4(10) . . . . ?
O2 C1 C2 C7 175.2(10) . . . . ?
O1 C1 C2 C7 -5.1(16) . . . . ?
C7 C2 C3 C4 0.4(17) . . . . ?
C1 C2 C3 C4 -178.0(10) . . . . ?
C2 C3 C4 C5 0.6(17) . . . . ?
C2 C3 C4 C8 179.2(10) . . . . ?
C3 C4 C5 C6 0.2(16) . . . . ?
C8 C4 C5 C6 -178.4(10) . . . . ?
C4 C5 C6 C7 -2.0(16) . . . . ?
C4 C5 C6 C9 -178.6(10) . . . . ?
C5 C6 C7 C2 3.0(16) . . . . ?
C9 C6 C7 C2 179.6(10) . . . . ?
C3 C2 C7 C6 -2.2(16) . . . . ?
C1 C2 C7 C6 176.2(10) . . . . ?
Cd2 O4 C8 O3 1.7(12) 2 . . . ?
Cd2 O4 C8 C4 179.3(10) 2 . . . ?
Cd2 O3 C8 O4 -1.8(13) 2 . . . ?
Cd2 O3 C8 C4 -179.4(9) 2 . . . ?
C5 C4 C8 O4 9.4(18) . . . . ?
C3 C4 C8 O4 -169.2(11) . . . . ?
C5 C4 C8 O3 -172.9(11) . . . . ?
C3 C4 C8 O3 8.4(17) . . . . ?
C5 C4 C8 Cd2 178(15) . . . 2 ?
C3 C4 C8 Cd2 -1(16) . . . 2 ?
N2 N3 C9 N1 -2.9(12) . . . . ?
N2 N3 C9 C6 179.0(10) . . . . ?
C10 N1 C9 N3 2.2(12) . . . . ?
C10 N1 C9 C6 -179.7(9) . . . . ?
C7 C6 C9 N3 -177.0(11) . . . . ?
C5 C6 C9 N3 -0.4(17) . . . . ?
C7 C6 C9 N1 5.2(15) . . . . ?
C5 C6 C9 N1 -178.2(10) . . . . ?
N3 N2 C10 N1 -1.2(13) . . . . ?
N3 N2 C10 C11 178.3(10) . . . . ?
C9 N1 C10 N2 -0.5(12) . . . . ?
C9 N1 C10 C11 179.9(9) . . . . ?
N2 C10 C11 C12 174.2(11) . . . . ?
N1 C10 C11 C12 -6.4(15) . . . . ?
N2 C10 C11 C16 -6.1(18) . . . . ?
N1 C10 C11 C16 173.4(9) . . . . ?
C16 C11 C12 C13 1.6(15) . . . . ?
C10 C11 C12 C13 -178.7(10) . . . . ?
C11 C12 C13 C14 -2.3(15) . . . . ?
C11 C12 C13 C18 176.9(10) . . . . ?
C12 C13 C14 C15 2.0(15) . . . . ?
C18 C13 C14 C15 -177.3(10) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
C13 C14 C15 C17 -178.4(9) . . . . ?
C14 C15 C16 C11 0.0(16) . . . . ?
C17 C15 C16 C11 177.7(9) . . . . ?
C12 C11 C16 C15 -0.3(15) . . . . ?
C10 C11 C16 C15 179.9(10) . . . . ?
Cd1 O5 C17 O6 2.4(11) 4_565 . . . ?
Cd1 O5 C17 C15 -178.7(9) 4_565 . . . ?
Cd1 O6 C17 O5 -2.5(12) 4_565 . . . ?
Cd1 O6 C17 C15 178.6(8) 4_565 . . . ?
C14 C15 C17 O5 -170.7(10) . . . . ?
C16 C15 C17 O5 11.7(15) . . . . ?
C14 C15 C17 O6 8.2(16) . . . . ?
C16 C15 C17 O6 -169.4(10) . . . . ?
C14 C15 C17 Cd1 38(19) . . . 4_565 ?
C16 C15 C17 Cd1 -139(18) . . . 4_565 ?
Cd1 O7 C18 O8 -2.2(12) . . . . ?
Cd1 O7 C18 C13 177.9(10) . . . . ?
Cd1 O8 C18 O7 2.4(13) . . . . ?
Cd1 O8 C18 C13 -177.7(8) . . . . ?
C12 C13 C18 O7 176.0(10) . . . . ?
C14 C13 C18 O7 -4.8(16) . . . . ?
C12 C13 C18 O8 -3.9(16) . . . . ?
C14 C13 C18 O8 175.4(9) . . . . ?
C12 C13 C18 Cd1 -21(7) . . . . ?
C14 C13 C18 Cd1 159(6) . . . . ?
O11 Cd1 C18 O7 17.3(8) . . . . ?
O8 Cd1 C18 O7 -177.8(11) . . . . ?
O9 Cd1 C18 O7 -91.9(7) . . . . ?
O6 Cd1 C18 O7 179.5(6) 4_566 . . . ?
O10 Cd1 C18 O7 97.2(7) . . . . ?
O5 Cd1 C18 O7 -124.8(11) 4_566 . . . ?
C17 Cd1 C18 O7 -167.9(6) 4_566 . . . ?
O11 Cd1 C18 O8 -164.9(6) . . . . ?
O9 Cd1 C18 O8 86.0(7) . . . . ?
O6 Cd1 C18 O8 -2.6(8) 4_566 . . . ?
O10 Cd1 C18 O8 -85.0(7) . . . . ?
O5 Cd1 C18 O8 53.0(15) 4_566 . . . ?
O7 Cd1 C18 O8 177.8(11) . . . . ?
C17 Cd1 C18 O8 10.0(10) 4_566 . . . ?
O11 Cd1 C18 C13 -147(7) . . . . ?
O8 Cd1 C18 C13 18(6) . . . . ?
O9 Cd1 C18 C13 104(7) . . . . ?
O6 Cd1 C18 C13 15(7) 4_566 . . . ?
O10 Cd1 C18 C13 -67(7) . . . . ?
O5 Cd1 C18 C13 71(7) 4_566 . . . ?
O7 Cd1 C18 C13 -164(7) . . . . ?
C17 Cd1 C18 C13 28(7) 4_566 . . . ?
Cd1 O11 C19 O13 154.9(9) . . . 2_645 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.207
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1445520'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H13 N3 O9 Zn'
_chemical_formula_sum            'C18 H13 N3 O9 Zn'
_chemical_formula_weight         478.67

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_HALL  '-P 2ybc  '

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                   8.0098(16)
_cell_length_b                   13.813(3)
_cell_length_c                   22.126(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.25(3)
_cell_angle_gamma                90.00
_cell_volume                     2422.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5083
_cell_measurement_theta_min      2.3736
_cell_measurement_theta_max      27.8326

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4508
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4508
_reflns_number_gt                3331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0909P)²+2.9011P] 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         4508
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2050
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.007

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
O9 O 0.8759(14) 0.5959(10) 0.7506(5) 0.231(6) Uani 1 1 d . . .
Zn1 Zn 1.19051(9) 1.02099(5) 0.15018(3) 0.0428(3) Uani 1 1 d . . .
O1 O 1.1635(6) 0.9386(3) 0.07769(19) 0.0537(11) Uani 1 1 d . . .
O2 O 1.0066(8) 0.8486(4) 0.1287(2) 0.0786(16) Uani 1 1 d . . .
H2 H 1.0704 0.8131 0.1509 0.118 Uiso 1 1 calc R . .
O3 O 1.0290(5) 0.9077(3) -0.15241(19) 0.0494(10) Uani 1 1 d . . .
O4 O 1.0599(9) 0.7571(3) -0.1836(2) 0.0873(19) Uani 1 1 d . . .
O5 O 0.7676(6) 0.4839(3) 0.26290(18) 0.0531(11) Uani 1 1 d . . .
O6 O 0.5691(8) 0.3911(4) 0.2914(2) 0.0918(19) Uani 1 1 d . . .
O7 O 0.3497(6) 0.1285(3) 0.15062(19) 0.0598(13) Uani 1 1 d . . .
O8 O 0.3857(7) 0.1312(4) 0.0528(2) 0.0730(15) Uani 1 1 d . . .
H8 H 0.4770 0.1121 0.0449 0.110 Uiso 1 1 calc R . .
N1 N 0.7810(5) 0.5371(3) 0.04158(17) 0.0254(9) Uani 1 1 d . . .
N2 N 0.6894(6) 0.4276(3) -0.0269(2) 0.0436(12) Uani 1 1 d . . .
H2A H 0.6425 0.3764 -0.0437 0.052 Uiso 1 1 calc R . .
N3 N 0.7666(7) 0.5001(3) -0.0559(2) 0.0447(12) Uani 1 1 d . . .
C1 C 1.0687(8) 0.8673(5) 0.0827(3) 0.0494(15) Uani 1 1 d . . .
C2 C 1.0219(7) 0.8045(4) 0.0262(2) 0.0366(12) Uani 1 1 d . . .
C3 C 1.0502(7) 0.8364(4) -0.0306(3) 0.0414(13) Uani 1 1 d . . .
H3 H 1.0987 0.8968 -0.0346 0.050 Uiso 1 1 calc R . .
C4 C 1.0065(7) 0.7786(4) -0.0820(2) 0.0384(13) Uani 1 1 d . . .
C5 C 0.9370(7) 0.6884(4) -0.0765(2) 0.0378(13) Uani 1 1 d . . .
H5 H 0.9125 0.6488 -0.1106 0.045 Uiso 1 1 calc R . .
C6 C 0.9033(7) 0.6565(4) -0.0195(2) 0.0366(12) Uani 1 1 d . . .
C7 C 0.9461(7) 0.7143(4) 0.0315(2) 0.0413(13) Uani 1 1 d . . .
H7 H 0.9244 0.6929 0.0695 0.050 Uiso 1 1 calc R . .
C8 C 1.0323(8) 0.8161(4) -0.1446(3) 0.0475(15) Uani 1 1 d . . .
C9 C 0.8174(7) 0.5630(4) -0.0143(2) 0.0408(13) Uani 1 1 d . . .
C10 C 0.7007(7) 0.4511(4) 0.0308(3) 0.0375(13) Uani 1 1 d . . .
C11 C 0.6413(7) 0.3998(4) 0.0807(2) 0.0367(12) Uani 1 1 d . . .
C12 C 0.5563(7) 0.3097(4) 0.0699(2) 0.0401(13) Uani 1 1 d . . .
H12A H 0.5427 0.2831 0.0309 0.048 Uiso 1 1 calc R . .
C13 C 0.4937(7) 0.2611(4) 0.1165(3) 0.0419(13) Uani 1 1 d . . .
C14 C 0.5180(7) 0.3013(4) 0.1751(3) 0.0453(14) Uani 1 1 d . . .
H14A H 0.4723 0.2704 0.2063 0.054 Uiso 1 1 calc R . .
C15 C 0.6090(7) 0.3865(4) 0.1879(3) 0.0412(13) Uani 1 1 d . . .
C16 C 0.6699(7) 0.4355(4) 0.1402(2) 0.0378(13) Uani 1 1 d . . .
H16 H 0.7304 0.4927 0.1483 0.045 Uiso 1 1 calc R . .
C17 C 0.6486(9) 0.4221(4) 0.2520(3) 0.0495(15) Uani 1 1 d . . .
C18 C 0.4046(8) 0.1672(4) 0.1051(3) 0.0463(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.953(4) . ?
Zn1 O7 1.957(4) 1_665 ?
Zn1 O5 1.972(4) 2_755 ?
Zn1 O3 2.022(4) 3_775 ?
O1 C1 1.258(7) . ?
O2 C1 1.224(7) . ?
O2 H2 0.8200 . ?
O3 C8 1.277(7) . ?
O3 Zn1 2.022(4) 3_775 ?
O4 C8 1.230(7) . ?
O5 C17 1.278(7) . ?
O5 Zn1 1.972(4) 2_745 ?
O6 C17 1.229(7) . ?
O7 C18 1.274(7) . ?
O7 Zn1 1.957(4) 1_445 ?
O8 C18 1.248(7) . ?
O8 H8 0.8200 . ?
N1 C10 1.356(6) . ?
N1 C9 1.359(6) . ?
N2 C10 1.306(7) . ?
N2 N3 1.383(6) . ?
N2 H2A 0.8600 . ?
N3 C9 1.288(7) . ?
C1 C2 1.523(8) . ?
C2 C3 1.382(7) . ?
C2 C7 1.399(7) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(7) . ?
C4 C8 1.520(7) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 C9 1.476(7) . ?
C7 H7 0.9300 . ?
C10 C11 1.450(7) . ?
C11 C16 1.393(7) . ?
C11 C12 1.422(7) . ?
C12 C13 1.384(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(8) . ?
C13 C18 1.485(8) . ?
C14 C15 1.392(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.399(8) . ?
C15 C17 1.491(8) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O7 116.21(18) . 1_665 ?
O1 Zn1 O5 129.27(18) . 2_755 ?
O7 Zn1 O5 99.95(19) 1_665 2_755 ?
O1 Zn1 O3 108.04(19) . 3_775 ?
O7 Zn1 O3 101.44(19) 1_665 3_775 ?
O5 Zn1 O3 97.43(18) 2_755 3_775 ?
C1 O1 Zn1 112.4(4) . . ?
C1 O2 H2 109.5 . . ?
C8 O3 Zn1 118.7(4) . 3_775 ?
C17 O5 Zn1 112.1(4) . 2_745 ?
C18 O7 Zn1 127.8(4) . 1_445 ?
C18 O8 H8 109.5 . . ?
C10 N1 C9 103.2(4) . . ?
C10 N2 N3 107.5(4) . . ?
C10 N2 H2A 126.2 . . ?
N3 N2 H2A 126.2 . . ?
C9 N3 N2 105.8(4) . . ?
O2 C1 O1 124.1(6) . . ?
O2 C1 C2 118.7(6) . . ?
O1 C1 C2 117.1(5) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 120.8(5) . . ?
C7 C2 C1 119.8(5) . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C8 119.9(5) . . ?
C3 C4 C8 119.8(5) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 C9 120.3(5) . . ?
C5 C6 C9 119.9(5) . . ?
C6 C7 C2 120.3(5) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
O4 C8 O3 124.3(5) . . ?
O4 C8 C4 118.4(5) . . ?
O3 C8 C4 117.3(5) . . ?
N3 C9 N1 112.7(5) . . ?
N3 C9 C6 129.6(5) . . ?
N1 C9 C6 117.7(5) . . ?
N2 C10 N1 110.8(5) . . ?
N2 C10 C11 129.7(5) . . ?
N1 C10 C11 119.5(5) . . ?
C16 C11 C12 118.6(5) . . ?
C16 C11 C10 121.3(5) . . ?
C12 C11 C10 120.0(5) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 118.8(5) . . ?
C12 C13 C18 120.9(5) . . ?
C14 C13 C18 120.3(5) . . ?
C15 C14 C13 121.6(5) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 C17 120.4(5) . . ?
C16 C15 C17 120.5(5) . . ?
C11 C16 C15 120.9(5) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
O6 C17 O5 123.2(6) . . ?
O6 C17 C15 120.0(6) . . ?
O5 C17 C15 116.8(5) . . ?
O8 C18 O7 123.8(5) . . ?
O8 C18 C13 119.9(5) . . ?
O7 C18 C13 116.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 O1 C1 175.2(4) 1_665 . . . ?
O5 Zn1 O1 C1 44.6(5) 2_755 . . . ?
O3 Zn1 O1 C1 -71.7(5) 3_775 . . . ?
C10 N2 N3 C9 -0.8(6) . . . . ?
Zn1 O1 C1 O2 -3.3(9) . . . . ?
Zn1 O1 C1 C2 173.1(4) . . . . ?
O2 C1 C2 C3 162.5(6) . . . . ?
O1 C1 C2 C3 -14.1(9) . . . . ?
O2 C1 C2 C7 -16.2(9) . . . . ?
O1 C1 C2 C7 167.2(6) . . . . ?
C7 C2 C3 C4 -1.1(9) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C2 C3 C4 C8 177.7(5) . . . . ?
C3 C4 C5 C6 2.8(9) . . . . ?
C8 C4 C5 C6 -175.9(5) . . . . ?
C4 C5 C6 C7 -2.5(9) . . . . ?
C4 C5 C6 C9 175.5(5) . . . . ?
C5 C6 C7 C2 0.4(9) . . . . ?
C9 C6 C7 C2 -177.6(5) . . . . ?
C3 C2 C7 C6 1.4(9) . . . . ?
C1 C2 C7 C6 -179.9(5) . . . . ?
Zn1 O3 C8 O4 115.7(7) 3_775 . . . ?
Zn1 O3 C8 C4 -66.7(6) 3_775 . . . ?
C5 C4 C8 O4 -30.4(9) . . . . ?
C3 C4 C8 O4 150.9(7) . . . . ?
C5 C4 C8 O3 151.8(6) . . . . ?
C3 C4 C8 O3 -26.9(9) . . . . ?
N2 N3 C9 N1 0.7(7) . . . . ?
N2 N3 C9 C6 -177.9(6) . . . . ?
C10 N1 C9 N3 -0.3(6) . . . . ?
C10 N1 C9 C6 178.5(5) . . . . ?
C7 C6 C9 N3 179.4(6) . . . . ?
C5 C6 C9 N3 1.3(10) . . . . ?
C7 C6 C9 N1 0.8(8) . . . . ?
C5 C6 C9 N1 -177.2(5) . . . . ?
N3 N2 C10 N1 0.6(6) . . . . ?
N3 N2 C10 C11 -179.6(6) . . . . ?
C9 N1 C10 N2 -0.2(6) . . . . ?
C9 N1 C10 C11 179.9(5) . . . . ?
N2 C10 C11 C16 178.0(6) . . . . ?
N1 C10 C11 C16 -2.1(8) . . . . ?
N2 C10 C11 C12 -0.1(9) . . . . ?
N1 C10 C11 C12 179.8(5) . . . . ?
C16 C11 C12 C13 4.0(9) . . . . ?
C10 C11 C12 C13 -177.8(5) . . . . ?
C11 C12 C13 C14 -1.2(9) . . . . ?
C11 C12 C13 C18 179.9(6) . . . . ?
C12 C13 C14 C15 -2.6(9) . . . . ?
C18 C13 C14 C15 176.4(6) . . . . ?
C13 C14 C15 C16 3.3(9) . . . . ?
C13 C14 C15 C17 -173.5(6) . . . . ?
C12 C11 C16 C15 -3.2(8) . . . . ?
C10 C11 C16 C15 178.6(5) . . . . ?
C14 C15 C16 C11 -0.3(9) . . . . ?
C17 C15 C16 C11 176.4(5) . . . . ?
Zn1 O5 C17 O6 1.0(9) 2_745 . . . ?
Zn1 O5 C17 C15 -178.3(4) 2_745 . . . ?
C14 C15 C17 O6 -17.6(10) . . . . ?
C16 C15 C17 O6 165.6(7) . . . . ?
C14 C15 C17 O5 161.7(6) . . . . ?
C16 C15 C17 O5 -15.1(9) . . . . ?
Zn1 O7 C18 O8 -12.6(10) 1_445 . . . ?
Zn1 O7 C18 C13 166.7(4) 1_445 . . . ?
C12 C13 C18 O8 0.1(10) . . . . ?
C14 C13 C18 O8 -178.9(6) . . . . ?
C12 C13 C18 O7 -179.2(6) . . . . ?
C14 C13 C18 O7 1.8(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.087
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.121 0.070 0.250 354 119 ' '
2 -0.085 0.404 0.750 354 119 ' '
_platon_squeeze_details          
;
The unit cell includes a large region of disordered solvent water molecules,
which could not be modeled as discrete atomic sites. We employed PLATON/SQUEEZE 
to calculate the diffraction contribution of the solvent water molecules and, 
thereby, to produce a set of solvent-free diffraction intensities.Combing  
single-crystal structures, elemental microanalyses, TGA and the electron count 
of the SQUEEZE results, about 1 water molecule per asymmetric unit
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1445521'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H21 N4 O10 Zn'
_chemical_formula_sum            'C25 H21 N4 O10 Zn'
_chemical_formula_weight         602.83

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   '
_symmetry_space_group_name_Hall  '-P 1   '


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

_cell_length_a                   8.2275(16)
_cell_length_b                   11.413(2)
_cell_length_c                   14.634(3)
_cell_angle_alpha                72.56(3)
_cell_angle_beta                 86.08(3)
_cell_angle_gamma                74.18(3)
_cell_volume                     1261.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4212
_cell_measurement_theta_min      1.9396
_cell_measurement_theta_max      27.9083

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             618
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_T_max  0.8766
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'

_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  Saturn724
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12853
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4670
_reflns_number_gt                4290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0970P)²+0.9377P] 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         4670
_refine_ls_number_parameters     360
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1581
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.39955(5) 0.82669(4) 1.06607(3) 0.03312(19) Uani 1 1 d . . .
O1 O 0.3798(7) 1.3766(4) 0.3281(4) 0.0994(17) Uani 1 1 d . . .
H1 H 0.3054 1.4435 0.3200 0.149 Uiso 1 1 calc R . .
O2 O 0.2419(6) 1.3545(4) 0.2123(3) 0.0905(15) Uani 1 1 d . . .
O3 O 0.4425(3) 0.9433(3) 0.13072(19) 0.0395(6) Uani 1 1 d . . .
O4 O 0.6041(5) 0.7777(3) 0.2350(3) 0.0699(11) Uani 1 1 d . . .
O5 O 0.7732(5) 1.3870(3) 0.6952(2) 0.0585(9) Uani 1 1 d . . .
H15A H 0.7214 1.3815 0.6514 0.088 Uiso 1 1 calc R . .
O6 O 0.6948(4) 1.3076(3) 0.84324(19) 0.0432(7) Uani 1 1 d . . .
O7 O 1.2363(3) 0.9414(3) 0.96777(18) 0.0390(6) Uani 1 1 d . . .
O8 O 1.2627(4) 0.7722(3) 0.9186(2) 0.0470(7) Uani 1 1 d . . .
O10 O 0.651(2) 0.5011(16) 0.3987(14) 0.327(7) Uani 1 1 d U . .
H10 H 0.5984 0.5494 0.4287 0.490 Uiso 1 1 calc R . .
N1 N 0.7689(3) 1.0256(3) 0.54551(18) 0.0238(6) Uani 1 1 d . . .
N2 N 0.8779(4) 0.8434(3) 0.5166(2) 0.0393(8) Uani 1 1 d . . .
N3 N 0.9564(4) 0.8410(3) 0.5985(2) 0.0406(8) Uani 1 1 d . . .
H3N H 1.0344 0.7797 0.6326 0.049 Uiso 1 1 calc R . .
N4 N 1.6178(4) 0.7176(3) 1.0311(2) 0.0389(7) Uani 1 1 d . . .
C1 C 0.3475(7) 1.3117(4) 0.2737(3) 0.0575(13) Uani 1 1 d . . .
C2 C 0.4552(5) 1.1779(4) 0.2995(3) 0.0386(9) Uani 1 1 d . . .
C3 C 0.4467(5) 1.1022(4) 0.2426(3) 0.0369(8) Uani 1 1 d . . .
H3 H 0.3765 1.1358 0.1887 0.044 Uiso 1 1 calc R . .
C4 C 0.5429(5) 0.9762(4) 0.2660(3) 0.0324(8) Uani 1 1 d . . .
C5 C 0.6482(5) 0.9273(4) 0.3463(3) 0.0336(8) Uani 1 1 d . . .
H5 H 0.7131 0.8432 0.3620 0.040 Uiso 1 1 calc R . .
C6 C 0.6571(5) 1.0030(3) 0.4033(2) 0.0316(7) Uani 1 1 d . . .
C7 C 0.5618(5) 1.1290(4) 0.3792(3) 0.0379(8) Uani 1 1 d . . .
H7 H 0.5693 1.1805 0.4166 0.045 Uiso 1 1 calc R . .
C8 C 0.5314(5) 0.8917(4) 0.2067(3) 0.0373(8) Uani 1 1 d . . .
C9 C 0.7703(5) 0.9536(4) 0.4870(2) 0.0325(8) Uani 1 1 d . . .
C10 C 0.8875(4) 0.9503(3) 0.6128(2) 0.0316(7) Uani 1 1 d . . .
C11 C 0.9236(5) 0.9972(3) 0.6896(2) 0.0304(7) Uani 1 1 d . . .
C12 C 0.8414(5) 1.1215(3) 0.6893(3) 0.0331(8) Uani 1 1 d . . .
H12 H 0.7681 1.1747 0.6392 0.040 Uiso 1 1 calc R . .
C13 C 0.8691(5) 1.1657(3) 0.7640(2) 0.0311(7) Uani 1 1 d . . .
C14 C 0.9833(4) 1.0876(3) 0.8369(2) 0.0305(7) Uani 1 1 d . . .
H14 H 1.0012 1.1172 0.8871 0.037 Uiso 1 1 calc R . .
C15 C 1.0706(4) 0.9660(3) 0.8355(2) 0.0277(7) Uani 1 1 d . . .
C16 C 1.0382(4) 0.9191(3) 0.7633(2) 0.0305(7) Uani 1 1 d . . .
H16 H 1.0927 0.8359 0.7640 0.037 Uiso 1 1 calc R . .
C17 C 0.7721(5) 1.2968(4) 0.7669(3) 0.0379(9) Uani 1 1 d . . .
C18 C 1.1992(4) 0.8850(3) 0.9121(2) 0.0298(7) Uani 1 1 d . . .
C19 C 1.6229(6) 0.6009(5) 1.0326(6) 0.085(2) Uani 1 1 d . . .
H19 H 1.5230 0.5758 1.0433 0.102 Uiso 1 1 calc R . .
C20 C 1.7684(6) 0.5139(5) 1.0192(6) 0.092(2) Uani 1 1 d . . .
H20 H 1.7645 0.4333 1.0190 0.111 Uiso 1 1 calc R . .
C21 C 1.9205(5) 0.5462(4) 1.0062(3) 0.0417(9) Uani 1 1 d . . .
C22 C 1.9137(6) 0.6669(4) 1.0065(4) 0.0533(12) Uani 1 1 d . . .
H22 H 2.0121 0.6938 0.9989 0.064 Uiso 1 1 calc R . .
C23 C 1.7607(6) 0.7496(4) 1.0182(4) 0.0515(11) Uani 1 1 d . . .
H23 H 1.7596 0.8318 1.0167 0.062 Uiso 1 1 calc R . .
C24 C 0.8506(19) 0.4853(11) 0.2855(9) 0.184(5) Uani 1 1 d U . .
H24A H 0.9170 0.4026 0.3208 0.276 Uiso 1 1 calc R . .
H24B H 0.9226 0.5312 0.2441 0.276 Uiso 1 1 calc R . .
H24C H 0.7664 0.4762 0.2478 0.276 Uiso 1 1 calc R . .
C25 C 0.7743(15) 0.5500(10) 0.3472(9) 0.156(4) Uani 1 1 d U . .
H25A H 0.7252 0.6382 0.3115 0.187 Uiso 1 1 calc R . .
H25B H 0.8586 0.5485 0.3911 0.187 Uiso 1 1 calc R . .
O9 O 0.9974(6) 0.6271(4) 0.4490(3) 0.0863(12) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.940(3) . ?
Zn1 O3 1.961(3) 1_656 ?
Zn1 O6 2.001(3) 2_777 ?
Zn1 N4 2.018(3) . ?
O1 C1 1.320(6) . ?
O1 H1 0.8200 . ?
O2 C1 1.189(6) . ?
O3 C8 1.265(5) . ?
O3 Zn1 1.961(3) 1_454 ?
O4 C8 1.228(5) . ?
O5 C17 1.233(5) . ?
O5 H15A 0.8200 . ?
O6 C17 1.269(5) . ?
O6 Zn1 2.001(3) 2_777 ?
O7 C18 1.275(4) . ?
O8 C18 1.228(4) . ?
O10 C25 1.366(13) . ?
O10 H10 0.8200 . ?
N1 C9 1.351(4) . ?
N1 C10 1.352(4) . ?
N2 C9 1.293(5) . ?
N2 N3 1.390(4) . ?
N3 C10 1.294(5) . ?
N3 H3N 0.8600 . ?
N4 C23 1.309(5) . ?
N4 C19 1.315(6) . ?
C1 C2 1.491(6) . ?
C2 C3 1.384(5) . ?
C2 C7 1.387(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 C8 1.503(5) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C6 C9 1.464(5) . ?
C7 H7 0.9300 . ?
C10 C11 1.460(5) . ?
C11 C12 1.394(5) . ?
C11 C16 1.397(5) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 C17 1.503(5) . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.389(5) . ?
C15 C18 1.496(5) . ?
C16 H16 0.9300 . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(6) . ?
C21 C21 1.479(8) 2_967 ?
C22 C23 1.387(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.350(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?

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
O7 Zn1 O3 101.82(11) . 1_656 ?
O7 Zn1 O6 111.98(12) . 2_777 ?
O3 Zn1 O6 111.08(11) 1_656 2_777 ?
O7 Zn1 N4 120.75(13) . . ?
O3 Zn1 N4 111.16(12) 1_656 . ?
O6 Zn1 N4 100.28(13) 2_777 . ?
C1 O1 H1 109.5 . . ?
C8 O3 Zn1 115.9(2) . 1_454 ?
C17 O5 H15A 109.5 . . ?
C17 O6 Zn1 124.7(2) . 2_777 ?
C18 O7 Zn1 112.0(2) . . ?
C25 O10 H10 109.5 . . ?
C9 N1 C10 103.4(3) . . ?
C9 N2 N3 107.3(3) . . ?
C10 N3 N2 105.6(3) . . ?
C10 N3 H3N 127.2 . . ?
N2 N3 H3N 127.2 . . ?
C23 N4 C19 117.1(4) . . ?
C23 N4 Zn1 124.1(3) . . ?
C19 N4 Zn1 118.2(3) . . ?
O2 C1 O1 123.7(4) . . ?
O2 C1 C2 123.8(4) . . ?
O1 C1 C2 112.5(4) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 118.8(3) . . ?
C7 C2 C1 121.1(3) . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.5(3) . . ?
C5 C4 C8 119.6(3) . . ?
C3 C4 C8 120.9(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 C9 121.1(3) . . ?
C7 C6 C9 119.1(3) . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O4 C8 O3 124.0(4) . . ?
O4 C8 C4 119.0(3) . . ?
O3 C8 C4 117.0(3) . . ?
N2 C9 N1 111.3(3) . . ?
N2 C9 C6 128.4(3) . . ?
N1 C9 C6 120.3(3) . . ?
N3 C10 N1 112.4(3) . . ?
N3 C10 C11 128.1(3) . . ?
N1 C10 C11 119.5(3) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C10 119.3(3) . . ?
C16 C11 C10 120.9(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 C17 120.0(3) . . ?
C14 C13 C17 120.2(3) . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 C18 119.9(3) . . ?
C16 C15 C18 120.2(3) . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O5 C17 O6 124.1(4) . . ?
O5 C17 C13 117.9(3) . . ?
O6 C17 C13 118.0(3) . . ?
O8 C18 O7 123.9(3) . . ?
O8 C18 C15 120.5(3) . . ?
O7 C18 C15 115.6(3) . . ?
N4 C19 C20 123.4(5) . . ?
N4 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 115.9(4) . . ?
C22 C21 C21 122.8(5) . 2_967 ?
C20 C21 C21 121.3(5) . 2_967 ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N4 C23 C22 123.2(4) . . ?
N4 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C25 O10 112.9(15) . . ?
C24 C25 H25A 109.0 . . ?
O10 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
O10 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O7 C18 175.5(2) 1_656 . . . ?
O6 Zn1 O7 C18 -65.8(3) 2_777 . . . ?
N4 Zn1 O7 C18 51.8(3) . . . . ?
C9 N2 N3 C10 0.9(5) . . . . ?
O7 Zn1 N4 C23 94.6(4) . . . . ?
O3 Zn1 N4 C23 -24.5(4) 1_656 . . . ?
O6 Zn1 N4 C23 -142.0(4) 2_777 . . . ?
O7 Zn1 N4 C19 -94.1(5) . . . . ?
O3 Zn1 N4 C19 146.9(4) 1_656 . . . ?
O6 Zn1 N4 C19 29.3(5) 2_777 . . . ?
O2 C1 C2 C3 7.6(8) . . . . ?
O1 C1 C2 C3 -173.9(5) . . . . ?
O2 C1 C2 C7 -172.0(5) . . . . ?
O1 C1 C2 C7 6.5(7) . . . . ?
C7 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C2 C3 C4 C8 178.2(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C8 C4 C5 C6 -178.4(3) . . . . ?
C4 C5 C6 C7 -0.8(6) . . . . ?
C4 C5 C6 C9 -178.7(3) . . . . ?
C3 C2 C7 C6 -1.5(6) . . . . ?
C1 C2 C7 C6 178.2(4) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
C9 C6 C7 C2 179.3(4) . . . . ?
Zn1 O3 C8 O4 7.9(6) 1_454 . . . ?
Zn1 O3 C8 C4 -170.4(2) 1_454 . . . ?
C5 C4 C8 O4 6.4(6) . . . . ?
C3 C4 C8 O4 -172.3(4) . . . . ?
C5 C4 C8 O3 -175.3(3) . . . . ?
C3 C4 C8 O3 6.0(6) . . . . ?
N3 N2 C9 N1 -1.2(4) . . . . ?
N3 N2 C9 C6 179.6(3) . . . . ?
C10 N1 C9 N2 1.0(4) . . . . ?
C10 N1 C9 C6 -179.8(3) . . . . ?
C5 C6 C9 N2 3.8(6) . . . . ?
C7 C6 C9 N2 -174.2(4) . . . . ?
C5 C6 C9 N1 -175.4(3) . . . . ?
C7 C6 C9 N1 6.7(5) . . . . ?
N2 N3 C10 N1 -0.3(4) . . . . ?
N2 N3 C10 C11 179.8(4) . . . . ?
C9 N1 C10 N3 -0.4(4) . . . . ?
C9 N1 C10 C11 179.5(3) . . . . ?
N3 C10 C11 C12 176.4(4) . . . . ?
N1 C10 C11 C12 -3.4(5) . . . . ?
N3 C10 C11 C16 -4.0(6) . . . . ?
N1 C10 C11 C16 176.2(3) . . . . ?
C16 C11 C12 C13 -2.3(5) . . . . ?
C10 C11 C12 C13 177.3(3) . . . . ?
C11 C12 C13 C14 2.4(5) . . . . ?
C11 C12 C13 C17 -176.1(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C17 C13 C14 C15 178.8(3) . . . . ?
C13 C14 C15 C16 -3.2(5) . . . . ?
C13 C14 C15 C18 177.2(3) . . . . ?
C14 C15 C16 C11 3.2(5) . . . . ?
C18 C15 C16 C11 -177.1(3) . . . . ?
C12 C11 C16 C15 -0.5(5) . . . . ?
C10 C11 C16 C15 179.9(3) . . . . ?
Zn1 O6 C17 O5 150.8(4) 2_777 . . . ?
Zn1 O6 C17 C13 -29.4(5) 2_777 . . . ?
C12 C13 C17 O5 -52.5(5) . . . . ?
C14 C13 C17 O5 129.1(4) . . . . ?
C12 C13 C17 O6 127.7(4) . . . . ?
C14 C13 C17 O6 -50.7(5) . . . . ?
Zn1 O7 C18 O8 -1.7(5) . . . . ?
Zn1 O7 C18 C15 178.6(2) . . . . ?
C14 C15 C18 O8 171.1(3) . . . . ?
C16 C15 C18 O8 -8.6(5) . . . . ?
C14 C15 C18 O7 -9.2(5) . . . . ?
C16 C15 C18 O7 171.2(3) . . . . ?
C23 N4 C19 C20 -1.6(10) . . . . ?
Zn1 N4 C19 C20 -173.5(6) . . . . ?
N4 C19 C20 C21 2.1(12) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C19 C20 C21 C21 178.6(7) . . . 2_967 ?
C20 C21 C22 C23 -0.8(8) . . . . ?
C21 C21 C22 C23 179.8(5) 2_967 . . . ?
C19 N4 C23 C22 -0.1(8) . . . . ?
Zn1 N4 C23 C22 171.3(4) . . . . ?
C21 C22 C23 N4 1.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.129
