# 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_SNNU-22
_database_code_depnum_ccdc_archive 'CCDC 1504508'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H29 Cd4 N9 O14'
_chemical_formula_weight         1213.28

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   37.9410(6)
_cell_length_b                   19.9026(4)
_cell_length_c                   14.3533(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10838.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16942
_cell_measurement_theta_min      3.4280
_cell_measurement_theta_max      29.0460

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4703
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_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            46730
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         26.37
_reflns_number_total             11067
_reflns_number_gt                8935
_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)+(0.0137P)²+203.1391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11067
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.615763(17) 0.23933(5) 0.50153(6) 0.0491(2) Uani 1 1 d . . .
Cd2 Cd 0.247731(15) 0.18304(3) 0.75122(5) 0.02500(14) Uani 1 1 d . . .
Cd3 Cd 0.323936(15) 0.29005(3) 0.41037(5) 0.02572(15) Uani 1 1 d . . .
Cd4 Cd 0.319850(15) 0.17015(3) 0.58817(5) 0.02306(14) Uani 1 1 d . . .
C1 C 0.3609(3) 0.2789(6) 0.2032(8) 0.044(3) Uani 1 1 d . . .
C2 C 0.2223(3) 0.1023(5) 0.3673(9) 0.048(3) Uani 1 1 d . . .
H2A H 0.2096 0.1410 0.3540 0.058 Uiso 1 1 calc R . .
C3 C 0.4506(3) 0.2644(8) 0.4450(10) 0.072(5) Uani 1 1 d . . .
H3A H 0.4384 0.2942 0.4070 0.086 Uiso 1 1 calc R . .
C4 C 0.2770(2) 0.0483(4) 0.3967(6) 0.0278(19) Uani 1 1 d . . .
H4A H 0.3012 0.0505 0.4067 0.033 Uiso 1 1 calc R . .
C5 C 0.2605(2) -0.0131(4) 0.3958(6) 0.0281(19) Uani 1 1 d . . .
H5A H 0.2738 -0.0522 0.4013 0.034 Uiso 1 1 calc R . .
C6 C 0.2343(2) 0.4847(4) 0.6297(6) 0.0251(18) Uani 1 1 d . . .
C7 C 0.2165(3) 0.5523(4) 0.6252(7) 0.030(2) Uani 1 1 d . . .
C8 C 0.3152(3) 0.1954(6) 0.8821(8) 0.050(3) Uani 1 1 d . . .
H8A H 0.3013 0.2018 0.9347 0.061 Uiso 1 1 calc R . .
C9 C 0.2854(2) 0.2961(4) 0.6041(6) 0.0271(19) Uani 1 1 d . . .
C10 C 0.3590(2) 0.1917(6) 0.7946(7) 0.036(2) Uani 1 1 d . . .
C11 C 0.2243(2) -0.0171(4) 0.3868(6) 0.0272(19) Uani 1 1 d . . .
C12 C 0.2677(2) 0.3617(4) 0.6185(6) 0.0261(19) Uani 1 1 d . . .
C13 C 0.5456(3) 0.2281(9) 0.5070(11) 0.078(5) Uani 1 1 d . . .
C14 C 0.4513(2) 0.1769(7) 0.5564(8) 0.055(3) Uani 1 1 d . . .
H14A H 0.4394 0.1461 0.5936 0.066 Uiso 1 1 calc R . .
C15 C 0.2062(2) -0.0834(5) 0.3937(6) 0.029(2) Uani 1 1 d . . .
C16 C 0.4879(3) 0.1798(7) 0.5590(9) 0.063(4) Uani 1 1 d . . .
H16A H 0.5003 0.1506 0.5976 0.076 Uiso 1 1 calc R . .
C17 C 0.2711(2) 0.4812(4) 0.6295(7) 0.030(2) Uani 1 1 d . . .
H17A H 0.2844 0.5202 0.6351 0.037 Uiso 1 1 calc R . .
C18 C 0.5058(2) 0.2245(8) 0.5060(9) 0.060(4) Uani 1 1 d . . .
C19 C 0.2055(3) 0.0406(5) 0.3713(8) 0.042(3) Uani 1 1 d . . .
H19A H 0.1812 0.0383 0.3634 0.051 Uiso 1 1 calc R . .
C20 C 0.2314(2) 0.3658(4) 0.6247(7) 0.030(2) Uani 1 1 d . . .
H20A H 0.2181 0.3265 0.6261 0.036 Uiso 1 1 calc R . .
C21 C 0.4325(2) 0.2192(6) 0.4992(8) 0.041(3) Uani 1 1 d . . .
C22 C 0.3934(2) 0.2180(5) 0.4979(7) 0.034(2) Uani 1 1 d . . .
C23 C 0.2873(2) 0.4206(5) 0.6210(7) 0.031(2) Uani 1 1 d . . .
H23A H 0.3117 0.4186 0.6167 0.037 Uiso 1 1 calc R . .
C24 C 0.3192(2) 0.3072(5) 0.1111(6) 0.031(2) Uani 1 1 d . . .
C25 C 0.2582(2) 0.1062(4) 0.3830(6) 0.0251(18) Uani 1 1 d . . .
C26 C 0.2752(2) 0.1733(5) 0.3849(6) 0.029(2) Uani 1 1 d . . .
C27 C 0.4871(3) 0.2655(8) 0.4470(11) 0.080(5) Uani 1 1 d . . .
H27A H 0.4991 0.2945 0.4075 0.096 Uiso 1 1 calc R . .
C28 C 0.2147(2) 0.4267(4) 0.6289(7) 0.031(2) Uani 1 1 d . . .
H28A H 0.1902 0.4288 0.6311 0.037 Uiso 1 1 calc R . .
C29 C 0.6260(7) 0.0963(13) 0.2278(19) 0.162(10) Uiso 1 1 d . . .
H29A H 0.6282 0.1421 0.2475 0.242 Uiso 1 1 calc R . .
H29B H 0.6076 0.0928 0.1821 0.242 Uiso 1 1 calc R . .
H29C H 0.6479 0.0815 0.2011 0.242 Uiso 1 1 calc R . .
C30 C 0.6122(7) -0.0217(13) 0.2956(19) 0.161(10) Uiso 1 1 d . . .
H30A H 0.6060 -0.0430 0.3533 0.241 Uiso 1 1 calc R . .
H30B H 0.6338 -0.0406 0.2727 0.241 Uiso 1 1 calc R . .
H30C H 0.5938 -0.0289 0.2507 0.241 Uiso 1 1 calc R . .
C31 C 0.6122(8) 0.0401(14) 0.483(2) 0.182(12) Uiso 1 1 d . . .
H31A H 0.6116 0.0685 0.5369 0.273 Uiso 1 1 calc R . .
H31B H 0.6316 0.0095 0.4875 0.273 Uiso 1 1 calc R . .
H31C H 0.5905 0.0152 0.4789 0.273 Uiso 1 1 calc R . .
C32 C 0.6165(5) 0.0839(10) 0.3944(15) 0.096(5) Uiso 1 1 d . . .
O1 O 0.17360(17) -0.0860(3) 0.4061(5) 0.0393(16) Uani 1 1 d . . .
O2 O 0.2624(2) 0.2206(4) 0.3411(6) 0.050(2) Uani 1 1 d . . .
O3 O 0.6168(5) 0.3442(8) 0.5786(10) 0.153(6) Uani 1 1 d . . .
H3B H 0.5979 0.3632 0.5960 0.184 Uiso 1 1 d R . .
H3C H 0.6366 0.3630 0.5885 0.184 Uiso 1 1 d R . .
O4 O 0.22399(16) -0.1365(3) 0.3872(4) 0.0303(14) Uani 1 1 d . . .
O5 O 0.30373(16) 0.1805(3) 0.4320(5) 0.0323(15) Uani 1 1 d . . .
O6 O 0.2353(2) 0.6046(3) 0.6396(5) 0.0422(17) Uani 1 1 d . . .
O7 O 0.5608(2) 0.2613(7) 0.4444(8) 0.096(4) Uani 1 1 d . . .
O8 O 0.6209(3) 0.1449(6) 0.4042(9) 0.097(4) Uani 1 1 d . . .
O9 O 0.18516(18) 0.5563(3) 0.5993(5) 0.0404(17) Uani 1 1 d . . .
O10 O 0.5612(2) 0.1966(6) 0.5673(7) 0.085(4) Uani 1 1 d . . .
O11 O 0.37739(15) 0.1799(4) 0.5531(5) 0.0397(17) Uani 1 1 d . . .
O12 O 0.31630(15) 0.2943(3) 0.5709(4) 0.0284(14) Uani 1 1 d . . .
O13 O 0.37887(16) 0.2572(4) 0.4407(5) 0.0470(19) Uani 1 1 d . . .
O14 O 0.26892(16) 0.2429(3) 0.6209(5) 0.0331(15) Uani 1 1 d . . .
N1 N 0.33403(19) 0.2910(4) 0.2572(6) 0.038(2) Uani 1 1 d . . .
N2 N 0.30699(18) 0.3107(4) 0.1975(6) 0.0332(19) Uani 1 1 d . . .
N3 N 0.35374(19) 0.2868(5) 0.1124(5) 0.039(2) Uani 1 1 d . . .
N4 N 0.3019(4) 0.3263(10) 0.0393(11) 0.041(4) Uani 0.50 1 d P . .
H4B H 0.2810 0.3427 0.0456 0.049 Uiso 0.50 1 calc PR . .
H4C H 0.3111 0.3228 -0.0152 0.049 Uiso 0.50 1 calc PR . .
N5 N 0.3928(2) 0.1905(7) 0.7625(7) 0.077(4) Uani 1 1 d . . .
H5B H 0.3969 0.1827 0.7046 0.093 Uiso 1 1 calc R . .
H5C H 0.4100 0.1975 0.8002 0.093 Uiso 1 1 calc R . .
N6 N 0.33066(17) 0.1815(4) 0.7426(6) 0.0318(18) Uani 1 1 d . . .
N7 N 0.30177(19) 0.1823(5) 0.8029(5) 0.035(2) Uani 1 1 d . . .
N8 N 0.3506(2) 0.1995(5) 0.8857(6) 0.048(2) Uani 1 1 d . . .
N9 N 0.3918(4) 0.2691(10) 0.2329(12) 0.050(5) Uani 0.50 1 d P . .
H9A H 0.3960 0.2702 0.2918 0.060 Uiso 0.50 1 d PR . .
H9B H 0.4087 0.2612 0.1944 0.060 Uiso 0.50 1 d PR . .
N10 N 0.6170(5) 0.0524(10) 0.3112(14) 0.126(6) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.215(8) 4_655 ?
Cd1 N8 2.208(8) 4_656 ?
Cd1 O7 2.284(9) . ?
Cd1 O8 2.349(12) . ?
Cd1 O3 2.362(14) . ?
Cd1 O10 2.428(9) . ?
Cd1 C13 2.674(10) . ?
Cd2 N7 2.181(7) . ?
Cd2 N2 2.218(7) 2 ?
Cd2 O6 2.328(7) 7_655 ?
Cd2 O4 2.340(6) 8_556 ?
Cd2 O2 2.343(7) 2 ?
Cd2 O14 2.360(7) . ?
Cd2 Cd3 3.5915(9) 2 ?
Cd2 Cd4 3.6097(9) . ?
Cd3 O13 2.227(6) . ?
Cd3 N1 2.232(9) . ?
Cd3 O12 2.323(6) . ?
Cd3 O5 2.331(6) . ?
Cd3 O4 2.357(6) 7_665 ?
Cd3 O1 2.469(7) 7_665 ?
Cd3 C15 2.777(9) 7_665 ?
Cd3 Cd4 3.4973(9) . ?
Cd3 Cd2 3.5915(9) 2_554 ?
Cd4 O11 2.249(6) . ?
Cd4 N6 2.266(8) . ?
Cd4 O9 2.279(6) 7_655 ?
Cd4 O5 2.333(7) . ?
Cd4 O14 2.460(6) . ?
Cd4 O12 2.487(6) . ?
Cd4 O6 2.574(7) 7_655 ?
Cd4 C7 2.772(9) 7_655 ?
Cd4 C9 2.835(9) . ?
C1 N9 1.263(18) . ?
C1 N1 1.303(12) . ?
C1 N3 1.342(13) . ?
C2 C19 1.386(13) . ?
C2 C25 1.381(12) . ?
C2 H2A 0.9300 . ?
C3 C21 1.373(15) . ?
C3 C27 1.384(15) . ?
C3 H3A 0.9300 . ?
C4 C25 1.370(12) . ?
C4 C5 1.372(12) . ?
C4 H4A 0.9300 . ?
C5 C11 1.383(12) . ?
C5 H5A 0.9300 . ?
C6 C28 1.374(12) . ?
C6 C17 1.398(12) . ?
C6 C7 1.507(12) . ?
C7 O9 1.247(12) . ?
C7 O6 1.280(11) . ?
C7 Cd4 2.772(9) 7_665 ?
C8 N7 1.273(14) . ?
C8 N8 1.346(13) . ?
C8 H8A 0.9300 . ?
C9 O14 1.253(11) . ?
C9 O12 1.264(10) . ?
C9 C12 1.485(12) . ?
C10 N6 1.323(11) . ?
C10 N8 1.354(13) . ?
C10 N5 1.364(12) . ?
C11 C19 1.369(13) . ?
C11 C15 1.491(12) . ?
C12 C20 1.381(12) . ?
C12 C23 1.390(12) . ?
C13 O10 1.224(17) . ?
C13 O7 1.256(16) . ?
C13 C18 1.511(13) . ?
C14 C21 1.375(14) . ?
C14 C16 1.393(13) . ?
C14 H14A 0.9300 . ?
C15 O4 1.256(11) . ?
C15 O1 1.252(11) . ?
C15 Cd3 2.777(9) 7_655 ?
C16 C18 1.352(16) . ?
C16 H16A 0.9300 . ?
C17 C23 1.358(13) . ?
C17 H17A 0.9300 . ?
C18 C27 1.374(17) . ?
C19 H19A 0.9300 . ?
C20 C28 1.370(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.485(11) . ?
C22 O11 1.252(12) . ?
C22 O13 1.259(11) . ?
C23 H23A 0.9300 . ?
C24 N4 1.279(17) . ?
C24 N2 1.326(11) . ?
C24 N3 1.373(10) . ?
C25 C26 1.484(12) . ?
C26 O2 1.230(11) . ?
C26 O5 1.286(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 N10 1.52(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 N10 1.50(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.55(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O8 1.23(2) . ?
C32 N10 1.35(2) . ?
O1 Cd3 2.469(7) 7_655 ?
O2 Cd2 2.343(7) 2_554 ?
O3 H3B 0.8499 . ?
O3 H3C 0.8501 . ?
O4 Cd2 2.340(6) 8 ?
O4 Cd3 2.357(6) 7_655 ?
O6 Cd2 2.328(7) 7_665 ?
O6 Cd4 2.574(7) 7_665 ?
O9 Cd4 2.279(6) 7_665 ?
N1 N2 1.393(11) . ?
N2 Cd2 2.218(7) 2_554 ?
N3 Cd1 2.215(8) 4_655 ?
N4 H4B 0.8600 . ?
N4 H4C 0.8600 . ?
N5 H5B 0.8600 . ?
N5 H5C 0.8600 . ?
N6 N7 1.396(10) . ?
N8 Cd1 2.208(8) 4_656 ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cd1 N8 113.1(3) 4_655 4_656 ?
N3 Cd1 O7 97.5(3) 4_655 . ?
N8 Cd1 O7 149.3(3) 4_656 . ?
N3 Cd1 O8 81.9(4) 4_655 . ?
N8 Cd1 O8 95.8(4) 4_656 . ?
O7 Cd1 O8 90.8(5) . . ?
N3 Cd1 O3 87.7(5) 4_655 . ?
N8 Cd1 O3 87.9(5) 4_656 . ?
O7 Cd1 O3 90.8(6) . . ?
O8 Cd1 O3 169.6(5) . . ?
N3 Cd1 O10 151.9(3) 4_655 . ?
N8 Cd1 O10 94.7(3) 4_656 . ?
O7 Cd1 O10 55.1(3) . . ?
O8 Cd1 O10 91.2(4) . . ?
O3 Cd1 O10 98.2(5) . . ?
N3 Cd1 C13 125.3(4) 4_655 . ?
N8 Cd1 C13 121.6(4) 4_656 . ?
O7 Cd1 C13 27.9(4) . . ?
O8 Cd1 C13 91.8(5) . . ?
O3 Cd1 C13 94.4(6) . . ?
O10 Cd1 C13 27.2(4) . . ?
N7 Cd2 N2 177.1(3) . 2 ?
N7 Cd2 O6 88.3(3) . 7_655 ?
N2 Cd2 O6 93.3(3) 2 7_655 ?
N7 Cd2 O4 94.3(3) . 8_556 ?
N2 Cd2 O4 87.2(3) 2 8_556 ?
O6 Cd2 O4 114.5(2) 7_655 8_556 ?
N7 Cd2 O2 88.4(3) . 2 ?
N2 Cd2 O2 89.5(3) 2 2 ?
O6 Cd2 O2 166.7(3) 7_655 2 ?
O4 Cd2 O2 78.6(2) 8_556 2 ?
N7 Cd2 O14 87.3(3) . . ?
N2 Cd2 O14 90.9(3) 2 . ?
O6 Cd2 O14 72.5(2) 7_655 . ?
O4 Cd2 O14 172.8(2) 8_556 . ?
O2 Cd2 O14 94.5(3) 2 . ?
N7 Cd2 Cd3 119.8(2) . 2 ?
N2 Cd2 Cd3 60.3(2) 2 2 ?
O6 Cd2 Cd3 138.33(18) 7_655 2 ?
O4 Cd2 Cd3 40.29(15) 8_556 2 ?
O2 Cd2 Cd3 53.37(18) 2 2 ?
O14 Cd2 Cd3 133.39(15) . 2 ?
N7 Cd2 Cd4 60.5(2) . . ?
N2 Cd2 Cd4 119.2(2) 2 . ?
O6 Cd2 Cd4 45.30(18) 7_655 . ?
O4 Cd2 Cd4 143.54(15) 8_556 . ?
O2 Cd2 Cd4 122.66(18) 2 . ?
O14 Cd2 Cd4 42.57(15) . . ?
Cd3 Cd2 Cd4 175.47(2) 2 . ?
O13 Cd3 N1 92.0(3) . . ?
O13 Cd3 O12 86.2(2) . . ?
N1 Cd3 O12 176.3(3) . . ?
O13 Cd3 O5 90.4(3) . . ?
N1 Cd3 O5 101.3(3) . . ?
O12 Cd3 O5 82.0(2) . . ?
O13 Cd3 O4 158.7(3) . 7_665 ?
N1 Cd3 O4 89.3(3) . 7_665 ?
O12 Cd3 O4 91.2(2) . 7_665 ?
O5 Cd3 O4 110.2(2) . 7_665 ?
O13 Cd3 O1 105.2(3) . 7_665 ?
N1 Cd3 O1 87.8(3) . 7_665 ?
O12 Cd3 O1 89.6(2) . 7_665 ?
O5 Cd3 O1 161.7(2) . 7_665 ?
O4 Cd3 O1 53.6(2) 7_665 7_665 ?
O13 Cd3 C15 132.0(3) . 7_665 ?
N1 Cd3 C15 88.8(3) . 7_665 ?
O12 Cd3 C15 90.1(2) . 7_665 ?
O5 Cd3 C15 136.4(2) . 7_665 ?
O4 Cd3 C15 26.8(2) 7_665 7_665 ?
O1 Cd3 C15 26.8(2) 7_665 7_665 ?
O13 Cd3 Cd4 72.44(19) . . ?
N1 Cd3 Cd4 137.1(2) . . ?
O12 Cd3 Cd4 45.24(15) . . ?
O5 Cd3 Cd4 41.44(16) . . ?
O4 Cd3 Cd4 119.48(16) 7_665 . ?
O1 Cd3 Cd4 134.53(18) 7_665 . ?
C15 Cd3 Cd4 131.56(19) 7_665 . ?
O13 Cd3 Cd2 151.2(2) . 2_554 ?
N1 Cd3 Cd2 60.14(19) . 2_554 ?
O12 Cd3 Cd2 122.06(14) . 2_554 ?
O5 Cd3 Cd2 88.57(16) . 2_554 ?
O4 Cd3 Cd2 39.95(15) 7_665 2_554 ?
O1 Cd3 Cd2 82.19(17) 7_665 2_554 ?
C15 Cd3 Cd2 59.85(19) 7_665 2_554 ?
Cd4 Cd3 Cd2 122.16(2) . 2_554 ?
O11 Cd4 N6 92.0(3) . . ?
O11 Cd4 O9 100.5(3) . 7_655 ?
N6 Cd4 O9 92.6(3) . 7_655 ?
O11 Cd4 O5 91.8(2) . . ?
N6 Cd4 O5 168.2(3) . . ?
O9 Cd4 O5 97.7(2) 7_655 . ?
O11 Cd4 O14 139.0(2) . . ?
N6 Cd4 O14 84.1(2) . . ?
O9 Cd4 O14 120.4(2) 7_655 . ?
O5 Cd4 O14 85.7(2) . . ?
O11 Cd4 O12 86.8(2) . . ?
N6 Cd4 O12 90.5(3) . . ?
O9 Cd4 O12 171.9(2) 7_655 . ?
O5 Cd4 O12 78.6(2) . . ?
O14 Cd4 O12 52.5(2) . . ?
O11 Cd4 O6 153.8(2) . 7_655 ?
N6 Cd4 O6 85.3(2) . 7_655 ?
O9 Cd4 O6 53.7(2) 7_655 7_655 ?
O5 Cd4 O6 96.1(2) . 7_655 ?
O14 Cd4 O6 66.7(2) . 7_655 ?
O12 Cd4 O6 119.2(2) . 7_655 ?
O11 Cd4 C7 126.8(3) . 7_655 ?
N6 Cd4 C7 89.2(3) . 7_655 ?
O9 Cd4 C7 26.3(3) 7_655 7_655 ?
O5 Cd4 C7 97.4(2) . 7_655 ?
O14 Cd4 C7 94.1(3) . 7_655 ?
O12 Cd4 C7 146.4(3) . 7_655 ?
O6 Cd4 C7 27.4(3) 7_655 7_655 ?
O11 Cd4 C9 112.9(3) . . ?
N6 Cd4 C9 85.2(3) . . ?
O9 Cd4 C9 146.6(3) 7_655 . ?
O5 Cd4 C9 83.0(2) . . ?
O14 Cd4 C9 26.2(2) . . ?
O12 Cd4 C9 26.5(2) . . ?
O6 Cd4 C9 92.9(2) 7_655 . ?
C7 Cd4 C9 120.3(3) 7_655 . ?
O11 Cd4 Cd3 74.62(18) . . ?
N6 Cd4 Cd3 129.7(2) . . ?
O9 Cd4 Cd3 137.16(19) 7_655 . ?
O5 Cd4 Cd3 41.40(15) . . ?
O14 Cd4 Cd3 76.83(15) . . ?
O12 Cd4 Cd3 41.54(14) . . ?
O6 Cd4 Cd3 126.22(16) 7_655 . ?
C7 Cd4 Cd3 137.68(19) 7_655 . ?
C9 Cd4 Cd3 58.39(17) . . ?
O11 Cd4 Cd2 151.0(2) . . ?
N6 Cd4 Cd2 59.72(17) . . ?
O9 Cd4 Cd2 87.81(19) 7_655 . ?
O5 Cd4 Cd2 114.70(15) . . ?
O14 Cd4 Cd2 40.46(15) . . ?
O12 Cd4 Cd2 87.32(14) . . ?
O6 Cd4 Cd2 40.00(15) 7_655 . ?
C7 Cd4 Cd2 63.8(2) 7_655 . ?
C9 Cd4 Cd2 62.35(17) . . ?
Cd3 Cd4 Cd2 117.27(2) . . ?
N9 C1 N1 123.7(13) . . ?
N9 C1 N3 122.3(12) . . ?
N1 C1 N3 113.4(9) . . ?
C19 C2 C25 119.8(9) . . ?
C19 C2 H2A 120.1 . . ?
C25 C2 H2A 120.1 . . ?
C21 C3 C27 119.9(12) . . ?
C21 C3 H3A 120.0 . . ?
C27 C3 H3A 120.0 . . ?
C25 C4 C5 120.6(8) . . ?
C25 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C11 120.4(8) . . ?
C4 C5 H5A 119.8 . . ?
C11 C5 H5A 119.8 . . ?
C28 C6 C17 119.9(8) . . ?
C28 C6 C7 120.4(8) . . ?
C17 C6 C7 119.5(8) . . ?
O9 C7 O6 121.9(8) . . ?
O9 C7 C6 119.9(8) . . ?
O6 C7 C6 117.9(9) . . ?
O9 C7 Cd4 54.2(5) . 7_665 ?
O6 C7 Cd4 67.7(5) . 7_665 ?
C6 C7 Cd4 170.7(7) . 7_665 ?
N7 C8 N8 116.6(10) . . ?
N7 C8 H8A 121.7 . . ?
N8 C8 H8A 121.7 . . ?
O14 C9 O12 120.9(8) . . ?
O14 C9 C12 119.2(8) . . ?
O12 C9 C12 119.8(8) . . ?
O14 C9 Cd4 60.0(4) . . ?
O12 C9 Cd4 61.3(4) . . ?
C12 C9 Cd4 176.6(6) . . ?
N6 C10 N8 111.8(8) . . ?
N6 C10 N5 124.8(9) . . ?
N8 C10 N5 123.2(9) . . ?
C19 C11 C5 119.0(8) . . ?
C19 C11 C15 121.0(8) . . ?
C5 C11 C15 120.0(8) . . ?
C20 C12 C23 118.8(8) . . ?
C20 C12 C9 120.9(8) . . ?
C23 C12 C9 120.2(8) . . ?
O10 C13 O7 123.6(10) . . ?
O10 C13 C18 117.9(12) . . ?
O7 C13 C18 118.5(13) . . ?
O10 C13 Cd1 65.1(6) . . ?
O7 C13 Cd1 58.5(6) . . ?
C18 C13 Cd1 177.0(11) . . ?
C21 C14 C16 120.6(10) . . ?
C21 C14 H14A 119.7 . . ?
C16 C14 H14A 119.7 . . ?
O4 C15 O1 120.4(8) . . ?
O4 C15 C11 119.6(8) . . ?
O1 C15 C11 120.0(8) . . ?
O4 C15 Cd3 57.6(5) . 7_655 ?
O1 C15 Cd3 62.8(5) . 7_655 ?
C11 C15 Cd3 176.9(7) . 7_655 ?
C18 C16 C14 120.8(11) . . ?
C18 C16 H16A 119.6 . . ?
C14 C16 H16A 119.6 . . ?
C23 C17 C6 119.7(9) . . ?
C23 C17 H17A 120.1 . . ?
C6 C17 H17A 120.1 . . ?
C16 C18 C27 118.6(9) . . ?
C16 C18 C13 121.8(11) . . ?
C27 C18 C13 119.6(11) . . ?
C11 C19 C2 120.6(9) . . ?
C11 C19 H19A 119.7 . . ?
C2 C19 H19A 119.7 . . ?
C28 C20 C12 121.2(8) . . ?
C28 C20 H20A 119.4 . . ?
C12 C20 H20A 119.4 . . ?
C3 C21 C14 118.7(9) . . ?
C3 C21 C22 120.3(10) . . ?
C14 C21 C22 121.0(9) . . ?
O11 C22 O13 125.2(8) . . ?
O11 C22 C21 119.1(8) . . ?
O13 C22 C21 115.7(9) . . ?
C17 C23 C12 120.7(9) . . ?
C17 C23 H23A 119.7 . . ?
C12 C23 H23A 119.7 . . ?
N4 C24 N2 124.0(10) . . ?
N4 C24 N3 126.0(10) . . ?
N2 C24 N3 109.6(8) . . ?
C4 C25 C2 119.4(8) . . ?
C4 C25 C26 122.0(8) . . ?
C2 C25 C26 118.7(8) . . ?
O2 C26 O5 121.0(9) . . ?
O2 C26 C25 120.6(8) . . ?
O5 C26 C25 118.4(8) . . ?
C18 C27 C3 121.4(12) . . ?
C18 C27 H27A 119.3 . . ?
C3 C27 H27A 119.3 . . ?
C20 C28 C6 119.5(8) . . ?
C20 C28 H28A 120.2 . . ?
C6 C28 H28A 120.2 . . ?
N10 C29 H29A 109.5 . . ?
N10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 N10 124(2) . . ?
O8 C32 C31 118(2) . . ?
N10 C32 C31 118(2) . . ?
C15 O1 Cd3 90.4(6) . 7_655 ?
C26 O2 Cd2 166.3(7) . 2_554 ?
Cd1 O3 H3B 121.1 . . ?
Cd1 O3 H3C 118.9 . . ?
H3B O3 H3C 120.0 . . ?
C15 O4 Cd2 127.0(6) . 8 ?
C15 O4 Cd3 95.6(5) . 7_655 ?
Cd2 O4 Cd3 99.8(2) 8 7_655 ?
C26 O5 Cd4 135.8(6) . . ?
C26 O5 Cd3 108.1(6) . . ?
Cd4 O5 Cd3 97.2(2) . . ?
C7 O6 Cd2 144.2(6) . 7_665 ?
C7 O6 Cd4 84.9(6) . 7_665 ?
Cd2 O6 Cd4 94.7(2) 7_665 7_665 ?
C13 O7 Cd1 93.5(8) . . ?
C32 O8 Cd1 147.6(14) . . ?
C7 O9 Cd4 99.5(6) . 7_665 ?
C13 O10 Cd1 87.7(7) . . ?
C22 O11 Cd4 131.6(6) . . ?
C9 O12 Cd3 119.4(5) . . ?
C9 O12 Cd4 92.3(5) . . ?
Cd3 O12 Cd4 93.2(2) . . ?
C22 O13 Cd3 135.9(6) . . ?
C9 O14 Cd2 138.6(6) . . ?
C9 O14 Cd4 93.9(5) . . ?
Cd2 O14 Cd4 97.0(2) . . ?
C1 N1 N2 105.3(8) . . ?
C1 N1 Cd3 135.9(7) . . ?
N2 N1 Cd3 118.8(5) . . ?
C24 N2 N1 107.7(7) . . ?
C24 N2 Cd2 130.9(6) . 2_554 ?
N1 N2 Cd2 119.5(6) . 2_554 ?
C1 N3 C24 104.0(8) . . ?
C1 N3 Cd1 124.1(6) . 4_655 ?
C24 N3 Cd1 128.0(6) . 4_655 ?
C24 N4 H4B 120.0 . . ?
C24 N4 H4C 120.0 . . ?
H4B N4 H4C 120.0 . . ?
C10 N5 H5B 120.0 . . ?
C10 N5 H5C 120.0 . . ?
H5B N5 H5C 120.0 . . ?
C10 N6 N7 106.6(7) . . ?
C10 N6 Cd4 135.5(6) . . ?
N7 N6 Cd4 117.7(5) . . ?
C8 N7 N6 103.9(8) . . ?
C8 N7 Cd2 132.8(7) . . ?
N6 N7 Cd2 121.8(5) . . ?
C10 N8 C8 100.9(8) . . ?
C10 N8 Cd1 127.9(7) . 4_656 ?
C8 N8 Cd1 128.8(8) . 4_656 ?
C1 N9 H9A 119.8 . . ?
C1 N9 H9B 120.2 . . ?
H9A N9 H9B 120.0 . . ?
C32 N10 C29 116(2) . . ?
C32 N10 C30 126(2) . . ?
C29 N10 C30 118(2) . . ?

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
1 0.000 0.000 -0.015 1854.3 24.3
2 0.500 0.499 -0.007 1854.3 25.8
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_SNNU-21
_database_code_depnum_ccdc_archive 'CCDC 1504509'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 Cd5 N20 O16'
_chemical_formula_weight         1610.86

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ibca

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

_cell_length_a                   17.4956(8)
_cell_length_b                   29.4158(11)
_cell_length_c                   35.2708(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18152.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4717
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6240
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26904
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         22.50
_reflns_number_total             5908
_reflns_number_gt                4028
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1027P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5908
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.70141(4) 0.10061(2) 0.599126(18) 0.0371(2) Uani 1 1 d . . .
Cd2 Cd 0.7500 0.06675(3) 0.5000 0.0337(3) Uani 1 2 d S . .
Cd3 Cd 1.07223(4) 0.10432(2) 0.588512(18) 0.0378(2) Uani 1 1 d . . .
C1 C 1.1453(13) 0.2144(5) 0.4877(5) 0.168(10) Uani 1 1 d . . .
H1C H 1.1569 0.1851 0.4795 0.201 Uiso 1 1 calc R . .
C2 C 0.6584(16) 0.2496(5) 0.5366(5) 0.221(14) Uani 1 1 d . . .
H2C H 0.6724 0.2545 0.5617 0.265 Uiso 1 1 calc R . .
C3 C 0.6498(8) 0.2059(4) 0.5222(3) 0.078(4) Uani 1 1 d . . .
C4 C 0.6688(8) 0.1653(4) 0.5473(3) 0.067(3) Uani 1 1 d . . .
C5 C 1.0984(7) 0.1786(5) 0.5460(4) 0.066(3) Uani 1 1 d . . .
C6 C 0.6261(6) 0.2009(3) 0.4863(3) 0.052(3) Uani 1 1 d . . .
H6A H 0.6230 0.1718 0.4762 0.062 Uiso 1 1 calc R . .
C7 C 1.0819(8) 0.0880(5) 0.7294(3) 0.080(4) Uani 1 1 d . . .
H7A H 1.0393 0.0727 0.7202 0.096 Uiso 1 1 calc R . .
C8 C 1.1169(8) 0.2200(4) 0.5221(3) 0.074(4) Uani 1 1 d . . .
C9 C 1.1062(6) 0.2631(4) 0.5360(3) 0.058(3) Uani 1 1 d . . .
H9A H 1.0860 0.2676 0.5601 0.069 Uiso 1 1 calc R . .
C10 C 0.6971(8) 0.1268(5) 0.7808(3) 0.087(4) Uani 1 1 d . . .
H10A H 0.7320 0.1391 0.7978 0.104 Uiso 1 1 calc R . .
C11 C 1.1229(6) -0.0007(3) 0.5934(3) 0.050(3) Uani 1 1 d . . .
C12 C 0.6545(5) -0.0227(3) 0.5390(3) 0.037(2) Uani 1 1 d . . .
C13 C 0.7126(8) 0.1277(5) 0.7421(3) 0.088(4) Uani 1 1 d . . .
H13A H 0.7575 0.1410 0.7334 0.105 Uiso 1 1 calc R . .
C14 C 0.5959(8) 0.0907(4) 0.7311(3) 0.079(4) Uani 1 1 d . . .
H14A H 0.5595 0.0797 0.7142 0.094 Uiso 1 1 calc R . .
C15 C 0.6805(8) 0.1092(4) 0.6756(3) 0.057(3) Uani 1 1 d . . .
C16 C 1.1124(8) 0.1071(4) 0.6629(3) 0.058(3) Uani 1 1 d . . .
C17 C 0.9144(6) 0.0801(3) 0.5431(2) 0.039(2) Uani 1 1 d . . .
C18 C 1.1308(7) 0.1079(4) 0.7060(3) 0.051(3) Uani 1 1 d . . .
C19 C 0.8869(6) 0.1019(4) 0.5975(3) 0.049(3) Uani 1 1 d . . .
C20 C 0.6630(7) 0.1095(3) 0.7171(3) 0.047(3) Uani 1 1 d . . .
N1 N 1.0973(7) -0.0027(4) 0.6292(3) 0.114(5) Uani 1 1 d . . .
H1A H 1.1029 -0.0273 0.6422 0.137 Uiso 1 1 calc R . .
H1B H 1.0752 0.0205 0.6392 0.137 Uiso 1 1 calc R . .
N2 N 0.6609(5) -0.0498(3) 0.5073(2) 0.062(3) Uani 1 1 d . . .
H2A H 0.6805 -0.0391 0.4868 0.075 Uiso 1 1 calc R . .
H2B H 0.6453 -0.0775 0.5080 0.075 Uiso 1 1 calc R . .
N3 N 0.8949(5) 0.1176(4) 0.6350(2) 0.091(4) Uani 1 1 d . . .
H3A H 0.8550 0.1222 0.6488 0.109 Uiso 1 1 calc R . .
H3B H 0.9397 0.1227 0.6442 0.109 Uiso 1 1 calc R . .
N4 N 0.9569(5) 0.0670(3) 0.5114(2) 0.059(3) Uani 1 1 d . . .
H4A H 0.9340 0.0568 0.4915 0.071 Uiso 1 1 calc R . .
H4B H 1.0059 0.0691 0.5117 0.071 Uiso 1 1 calc R . .
N5 N 0.6597(4) 0.0783(3) 0.45451(18) 0.0366(19) Uani 1 1 d . . .
N6 N 0.9481(5) 0.0935(3) 0.5754(2) 0.048(2) Uani 1 1 d . . .
N7 N 0.8231(4) 0.0936(3) 0.5819(2) 0.041(2) Uani 1 1 d . . .
N8 N 1.1202(4) 0.0377(3) 0.5704(2) 0.041(2) Uani 1 1 d . . .
N9 N 0.6580(5) 0.0360(3) 0.5762(2) 0.043(2) Uani 1 1 d . . .
N10 N 0.6774(4) 0.0198(3) 0.53943(18) 0.040(2) Uani 1 1 d . . .
O1 O 0.6710(7) 0.1721(3) 0.5833(2) 0.102(4) Uani 1 1 d . . .
O2 O 1.1122(7) 0.1406(3) 0.5346(3) 0.125(5) Uani 1 1 d . . .
O3 O 1.1603(5) 0.1220(3) 0.6399(2) 0.081(3) Uani 1 1 d . . .
O4 O 1.0713(5) 0.1848(2) 0.5796(2) 0.072(2) Uani 1 1 d . . .
O5 O 0.6282(6) 0.0932(3) 0.6532(2) 0.082(3) Uani 1 1 d . . .
O6 O 1.0503(5) 0.0899(3) 0.6526(2) 0.064(2) Uani 1 1 d . . .
O7 O 0.7405(5) 0.1238(4) 0.6641(2) 0.087(3) Uani 1 1 d . . .
O8 O 0.6768(4) 0.1277(2) 0.53318(17) 0.0455(17) 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
Cd1 N9 2.200(8) . ?
Cd1 N7 2.224(8) . ?
Cd1 O1 2.239(8) . ?
Cd1 O5 2.309(8) . ?
Cd1 O7 2.488(8) . ?
Cd1 O8 2.496(6) . ?
Cd1 C4 2.699(11) . ?
Cd1 C15 2.732(11) . ?
Cd2 N5 2.277(7) 7_645 ?
Cd2 N5 2.277(7) . ?
Cd2 N10 2.337(7) . ?
Cd2 N10 2.337(7) 7_645 ?
Cd2 O8 2.494(7) 7_645 ?
Cd2 O8 2.494(6) . ?
Cd3 N6 2.243(8) . ?
Cd3 N8 2.225(7) . ?
Cd3 O2 2.290(8) . ?
Cd3 O6 2.330(7) . ?
Cd3 O4 2.389(7) . ?
Cd3 O3 2.435(8) . ?
Cd3 C5 2.690(13) . ?
Cd3 C16 2.717(11) . ?
C1 C8 1.323(18) . ?
C1 C2 1.381(19) 4_556 ?
C2 C3 1.391(18) . ?
C2 C1 1.381(19) 4_456 ?
C3 C6 1.342(15) . ?
C3 C4 1.524(15) . ?
C4 O8 1.221(12) . ?
C4 O1 1.286(12) . ?
C5 O2 1.214(14) . ?
C5 O4 1.288(14) . ?
C5 C8 1.517(16) . ?
C6 C9 1.364(13) 4_456 ?
C7 C18 1.326(16) . ?
C7 C14 1.416(16) 10_657 ?
C8 C9 1.371(15) . ?
C9 C6 1.364(13) 4_556 ?
C10 C18 1.367(16) 10_557 ?
C10 C13 1.392(16) . ?
C11 N9 1.350(12) 15 ?
C11 N8 1.392(12) . ?
C11 N1 1.341(12) . ?
C12 N10 1.311(11) . ?
C12 N8 1.335(11) 15_455 ?
C12 N2 1.379(11) . ?
C13 C20 1.346(16) . ?
C14 C20 1.388(16) . ?
C14 C7 1.416(16) 10_557 ?
C15 O7 1.202(14) . ?
C15 O5 1.296(14) . ?
C15 C20 1.498(14) . ?
C16 O6 1.252(14) . ?
C16 O3 1.246(14) . ?
C16 C18 1.554(14) . ?
C17 N5 1.300(11) 7_645 ?
C17 N6 1.343(11) . ?
C17 N4 1.398(11) . ?
C18 C10 1.367(16) 10_657 ?
C19 N7 1.269(12) . ?
C19 N6 1.347(12) . ?
C19 N3 1.409(13) . ?
N5 C17 1.300(11) 7_645 ?
N5 N7 1.392(10) 7_645 ?
N7 N5 1.392(10) 7_645 ?
N8 C12 1.335(11) 15 ?
N9 C11 1.350(12) 15_455 ?
N9 N10 1.424(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9 Cd1 N7 98.6(3) . . ?
N9 Cd1 O1 129.6(3) . . ?
N7 Cd1 O1 104.3(4) . . ?
N9 Cd1 O5 91.8(3) . . ?
N7 Cd1 O5 138.5(3) . . ?
O1 Cd1 O5 99.3(3) . . ?
N9 Cd1 O7 132.0(3) . . ?
N7 Cd1 O7 90.9(3) . . ?
O1 Cd1 O7 92.2(3) . . ?
O5 Cd1 O7 54.3(3) . . ?
N9 Cd1 O8 82.8(2) . . ?
N7 Cd1 O8 86.5(2) . . ?
O1 Cd1 O8 55.1(2) . . ?
O5 Cd1 O8 134.8(3) . . ?
O7 Cd1 O8 145.0(3) . . ?
N9 Cd1 C4 106.7(3) . . ?
N7 Cd1 C4 94.7(3) . . ?
O1 Cd1 C4 28.3(3) . . ?
O5 Cd1 C4 120.6(4) . . ?
O7 Cd1 C4 119.3(4) . . ?
O8 Cd1 C4 26.8(3) . . ?
N9 Cd1 C15 113.3(3) . . ?
N7 Cd1 C15 114.0(3) . . ?
O1 Cd1 C15 97.3(3) . . ?
O5 Cd1 C15 28.2(3) . . ?
O7 Cd1 C15 26.1(3) . . ?
O8 Cd1 C15 150.1(3) . . ?
C4 Cd1 C15 125.1(3) . . ?
N5 Cd2 N5 162.9(4) 7_645 . ?
N5 Cd2 N10 92.7(2) 7_645 . ?
N5 Cd2 N10 97.5(3) . . ?
N5 Cd2 N10 97.5(3) 7_645 7_645 ?
N5 Cd2 N10 92.7(2) . 7_645 ?
N10 Cd2 N10 107.5(4) . 7_645 ?
N5 Cd2 O8 82.4(2) 7_645 7_645 ?
N5 Cd2 O8 85.3(2) . 7_645 ?
N10 Cd2 O8 169.6(2) . 7_645 ?
N10 Cd2 O8 82.3(2) 7_645 7_645 ?
N5 Cd2 O8 85.3(2) 7_645 . ?
N5 Cd2 O8 82.4(2) . . ?
N10 Cd2 O8 82.3(2) . . ?
N10 Cd2 O8 169.6(2) 7_645 . ?
O8 Cd2 O8 88.1(3) 7_645 . ?
N6 Cd3 N8 100.5(3) . . ?
N6 Cd3 O2 101.0(4) . . ?
N8 Cd3 O2 93.2(3) . . ?
N6 Cd3 O6 90.8(3) . . ?
N8 Cd3 O6 100.4(3) . . ?
O2 Cd3 O6 160.1(4) . . ?
N6 Cd3 O4 96.1(3) . . ?
N8 Cd3 O4 146.9(3) . . ?
O2 Cd3 O4 55.3(3) . . ?
O6 Cd3 O4 107.9(3) . . ?
N6 Cd3 O3 142.8(3) . . ?
N8 Cd3 O3 99.4(3) . . ?
O2 Cd3 O3 109.0(4) . . ?
O6 Cd3 O3 54.6(3) . . ?
O4 Cd3 O3 83.7(3) . . ?
N6 Cd3 C5 99.5(3) . . ?
N8 Cd3 C5 119.4(4) . . ?
O2 Cd3 C5 26.7(3) . . ?
O6 Cd3 C5 135.7(4) . . ?
O4 Cd3 C5 28.6(3) . . ?
O3 Cd3 C5 97.7(3) . . ?
N6 Cd3 C16 117.0(4) . . ?
N8 Cd3 C16 101.9(3) . . ?
O2 Cd3 C16 135.2(5) . . ?
O6 Cd3 C16 27.4(3) . . ?
O4 Cd3 C16 95.7(3) . . ?
O3 Cd3 C16 27.3(3) . . ?
C5 Cd3 C16 118.0(4) . . ?
C8 C1 C2 122.4(14) . 4_556 ?
C3 C2 C1 117.7(13) . 4_456 ?
C6 C3 C2 118.6(11) . . ?
C6 C3 C4 122.0(10) . . ?
C2 C3 C4 119.4(10) . . ?
O8 C4 O1 122.7(10) . . ?
O8 C4 C3 119.9(9) . . ?
O1 C4 C3 117.2(10) . . ?
O8 C4 Cd1 67.3(6) . . ?
O1 C4 Cd1 55.6(5) . . ?
C3 C4 Cd1 172.8(8) . . ?
O2 C5 O4 120.6(12) . . ?
O2 C5 C8 120.9(12) . . ?
O4 C5 C8 118.4(12) . . ?
O2 C5 Cd3 58.0(7) . . ?
O4 C5 Cd3 62.6(6) . . ?
C8 C5 Cd3 177.5(9) . . ?
C3 C6 C9 122.6(10) . 4_456 ?
C18 C7 C14 118.5(12) . 10_657 ?
C1 C8 C9 119.8(11) . . ?
C1 C8 C5 119.3(12) . . ?
C9 C8 C5 120.9(11) . . ?
C6 C9 C8 118.4(10) 4_556 . ?
C18 C10 C13 120.6(12) 10_557 . ?
N9 C11 N8 112.2(8) 15 . ?
N9 C11 N1 122.7(9) 15 . ?
N8 C11 N1 125.0(9) . . ?
N10 C12 N8 116.3(8) . 15_455 ?
N10 C12 N2 122.4(8) . . ?
N8 C12 N2 121.2(9) 15_455 . ?
C20 C13 C10 120.4(12) . . ?
C20 C14 C7 121.2(12) . 10_557 ?
O7 C15 O5 122.8(11) . . ?
O7 C15 C20 120.3(12) . . ?
O5 C15 C20 116.9(12) . . ?
O7 C15 Cd1 65.5(6) . . ?
O5 C15 Cd1 57.4(6) . . ?
C20 C15 Cd1 173.5(10) . . ?
O6 C16 O3 122.4(10) . . ?
O6 C16 C18 118.1(12) . . ?
O3 C16 C18 119.5(12) . . ?
O6 C16 Cd3 58.8(5) . . ?
O3 C16 Cd3 63.7(6) . . ?
C18 C16 Cd3 176.8(10) . . ?
N5 C17 N6 113.3(8) 7_645 . ?
N5 C17 N4 124.8(8) 7_645 . ?
N6 C17 N4 121.8(9) . . ?
C7 C18 C10 120.9(10) . 10_657 ?
C7 C18 C16 118.0(12) . . ?
C10 C18 C16 121.0(11) 10_657 . ?
N7 C19 N6 114.3(9) . . ?
N7 C19 N3 124.1(9) . . ?
N6 C19 N3 121.6(9) . . ?
C13 C20 C14 118.2(9) . . ?
C13 C20 C15 120.7(11) . . ?
C14 C20 C15 121.2(11) . . ?
C17 N5 N7 105.2(7) 7_645 7_645 ?
C17 N5 Cd2 130.7(5) 7_645 . ?
N7 N5 Cd2 123.2(6) 7_645 . ?
C19 N6 C17 101.3(8) . . ?
C19 N6 Cd3 128.7(6) . . ?
C17 N6 Cd3 129.9(7) . . ?
C19 N7 N5 105.9(7) . 7_645 ?
C19 N7 Cd1 134.8(6) . . ?
N5 N7 Cd1 119.3(5) 7_645 . ?
C12 N8 C11 101.5(8) 15 . ?
C12 N8 Cd3 134.4(6) 15 . ?
C11 N8 Cd3 124.1(6) . . ?
C11 N9 N10 105.1(7) 15_455 . ?
C11 N9 Cd1 131.0(6) 15_455 . ?
N10 N9 Cd1 122.9(6) . . ?
C12 N10 N9 104.9(7) . . ?
C12 N10 Cd2 136.3(6) . . ?
N9 N10 Cd2 118.3(5) . . ?
C4 O1 Cd1 96.1(7) . . ?
C5 O2 Cd3 95.3(8) . . ?
C16 O3 Cd3 89.1(7) . . ?
C5 O4 Cd3 88.8(7) . . ?
C15 O5 Cd1 94.4(7) . . ?
C16 O6 Cd3 93.8(7) . . ?
C15 O7 Cd1 88.4(7) . . ?
C4 O8 Cd2 154.3(8) . . ?
C4 O8 Cd1 85.9(6) . . ?
Cd2 O8 Cd1 96.9(2) . . ?

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
1 0.073 -0.048 0.250 4668.2 1730.1
2 0.368 0.032 0.750 4668.2 1730.1
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        22.50
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.639
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.181
####################################################################### 
# 
# 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_SNNU-23
_database_code_depnum_ccdc_archive 'CCDC 1504510'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H24 N12 O16 Zn5'
_chemical_formula_weight         1255.56

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Imma

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

_cell_length_a                   9.4770(8)
_cell_length_b                   34.800(3)
_cell_length_c                   25.010(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8248.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2514
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_T_max  0.9035
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20894
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1662
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3944
_reflns_number_gt                1375
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0293P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3944
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1541
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 -0.09457(3) 0.05524(5) 0.0713(5) Uani 1 2 d S . .
Zn3 Zn 0.0000 0.09144(3) 0.40838(5) 0.0692(5) Uani 1 2 d S . .
Zn2 Zn 0.0000 0.0000 0.0000 0.0639(6) Uani 1 4 d S . .
O4 O 0.0000 0.0174(3) 0.3721(4) 0.102(3) Uani 1 2 d S . .
N1 N 0.1554(8) -0.07709(17) 0.0081(2) 0.072(2) Uani 1 1 d . . .
N3 N 0.3335(7) -0.07513(18) -0.0506(2) 0.068(2) Uani 1 1 d . . .
O1 O 0.0000 -0.0698(2) 0.1240(3) 0.098(3) Uani 1 2 d S . .
O2 O 0.0000 -0.0141(2) 0.0844(3) 0.081(3) Uani 1 2 d S . .
C17 C 0.2626(11) -0.0961(2) -0.0137(3) 0.074(3) Uani 1 1 d . . .
H17 H 0.2865 -0.1212 -0.0046 0.089 Uiso 1 1 calc R . .
C6 C 0.0000 0.0218(4) 0.2784(6) 0.094(5) Uani 1 2 d S . .
O3 O 0.0000 0.0745(3) 0.3335(3) 0.104(3) Uani 1 2 d S . .
C1 C 0.0000 -0.0338(4) 0.1241(6) 0.080(4) Uani 1 2 d S . .
O5 O 0.0000 0.1483(3) 0.3998(5) 0.127(5) Uani 1 2 d S . .
C3 C 0.0000 -0.0148(3) 0.1756(6) 0.085(5) Uani 1 2 d S . .
C13 C 0.0000 -0.1685(6) 0.0682(9) 0.146(10) Uani 1 2 d S . .
N2 N 0.1571(9) -0.04151(16) -0.0155(3) 0.069(2) Uani 1 1 d . . .
C16 C 0.2609(10) -0.0421(2) -0.0496(3) 0.071(3) Uani 1 1 d . . .
H16 H 0.2829 -0.0213 -0.0714 0.085 Uiso 1 1 calc R . .
C8 C 0.0000 -0.0341(4) 0.2224(7) 0.120(6) Uani 1 2 d S . .
H8 H 0.0000 -0.0608 0.2211 0.144 Uiso 1 2 calc SR . .
C2 C 0.0000 0.0381(4) 0.3323(6) 0.097(5) Uani 1 2 d S . .
C4 C 0.0000 0.0235(4) 0.1826(6) 0.111(6) Uani 1 2 d S . .
H4 H 0.0000 0.0391 0.1524 0.134 Uiso 1 2 calc SR . .
C5 C 0.0000 0.0409(4) 0.2319(7) 0.113(6) Uani 1 2 d S . .
H5 H 0.0000 0.0676 0.2331 0.136 Uiso 1 2 calc SR . .
O6 O 0.0000 0.1560(4) 0.4833(6) 0.185(6) Uani 1 2 d S . .
C10 C 0.0000 0.2110(5) 0.4239(9) 0.140(7) Uani 1 2 d S . .
C7 C 0.0000 -0.0167(5) 0.2722(6) 0.122(6) Uani 1 2 d S . .
H7 H 0.0000 -0.0322 0.3025 0.147 Uiso 1 2 calc SR . .
C12 C 0.0000 0.2302(4) 0.4722(8) 0.158(8) Uani 1 2 d S . .
H12 H 0.0000 0.2166 0.5042 0.190 Uiso 1 2 calc SR . .
C11 C 0.0000 0.2296(4) 0.3753(8) 0.168(8) Uani 1 2 d S . .
H11 H 0.0000 0.2159 0.3434 0.202 Uiso 1 2 calc SR . .
C9 C 0.0000 0.1683(6) 0.4345(10) 0.150(8) Uani 1 2 d S . .
C14 C 0.0000 -0.2114(5) 0.0678(8) 0.151(10) Uani 1 2 d S . .
O7 O -0.1062(14) -0.1514(2) 0.0673(4) 0.189(5) Uani 1 1 d . . .
C15 C -0.1250(19) -0.2300(3) 0.0670(5) 0.177(7) Uani 1 1 d . . .
H15 H -0.2094 -0.2163 0.0665 0.212 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.923(7) . ?
Zn1 N1 1.982(7) . ?
Zn1 N1 1.982(7) 11 ?
Zn1 O7 2.238(12) 11 ?
Zn1 O7 2.238(12) . ?
Zn3 O3 1.964(8) . ?
Zn3 N3 1.966(7) 6_545 ?
Zn3 N3 1.966(7) 16_455 ?
Zn3 O5 1.990(10) . ?
Zn2 N2 2.111(7) 11 ?
Zn2 N2 2.111(7) 3 ?
Zn2 N2 2.111(7) . ?
Zn2 N2 2.111(7) 9 ?
Zn2 O2 2.167(8) . ?
Zn2 O2 2.167(8) 9 ?
O4 C2 1.228(13) . ?
N1 C17 1.330(9) . ?
N1 N2 1.372(7) . ?
N3 C16 1.340(8) . ?
N3 C17 1.355(9) . ?
N3 Zn3 1.966(7) 6_544 ?
O1 C1 1.254(12) . ?
O2 C1 1.205(12) . ?
C17 H17 0.9300 . ?
C6 C5 1.340(15) . ?
C6 C7 1.348(15) . ?
C6 C2 1.463(17) . ?
O3 C2 1.266(13) . ?
C1 C3 1.449(15) . ?
O5 C9 1.11(2) . ?
C3 C4 1.344(14) . ?
C3 C8 1.348(15) . ?
C13 O7 1.169(10) 11 ?
C13 O7 1.169(10) . ?
C13 C14 1.49(3) . ?
N2 C16 1.301(8) . ?
C16 H16 0.9300 . ?
C8 C7 1.385(15) . ?
C8 H8 0.9300 . ?
C4 C5 1.374(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
O6 C9 1.29(2) . ?
C10 C11 1.38(2) . ?
C10 C12 1.379(19) . ?
C10 C9 1.51(2) . ?
C7 H7 0.9300 . ?
C12 C12 1.38(3) 2 ?
C12 H12 0.9300 . ?
C11 C11 1.42(3) 2 ?
C11 H11 0.9300 . ?
C14 C15 1.350(14) . ?
C14 C15 1.350(14) 11 ?
C15 C15 1.39(2) 12 ?
C15 H15 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 N1 113.2(2) . . ?
O1 Zn1 N1 113.2(2) . 11 ?
N1 Zn1 N1 96.0(4) . 11 ?
O1 Zn1 O7 106.0(3) . 11 ?
N1 Zn1 O7 91.0(3) . 11 ?
N1 Zn1 O7 133.2(3) 11 11 ?
O1 Zn1 O7 106.0(3) . . ?
N1 Zn1 O7 133.2(3) . . ?
N1 Zn1 O7 91.0(3) 11 . ?
O7 Zn1 O7 53.4(5) 11 . ?
O3 Zn3 N3 114.3(2) . 6_545 ?
O3 Zn3 N3 114.3(2) . 16_455 ?
N3 Zn3 N3 106.7(3) 6_545 16_455 ?
O3 Zn3 O5 101.3(4) . . ?
N3 Zn3 O5 110.1(3) 6_545 . ?
N3 Zn3 O5 110.1(3) 16_455 . ?
N2 Zn2 N2 180.0(2) 11 3 ?
N2 Zn2 N2 89.7(4) 11 . ?
N2 Zn2 N2 90.3(4) 3 . ?
N2 Zn2 N2 90.3(4) 11 9 ?
N2 Zn2 N2 89.7(4) 3 9 ?
N2 Zn2 N2 180.0(5) . 9 ?
N2 Zn2 O2 91.4(2) 11 . ?
N2 Zn2 O2 88.6(2) 3 . ?
N2 Zn2 O2 91.4(2) . . ?
N2 Zn2 O2 88.6(2) 9 . ?
N2 Zn2 O2 88.6(2) 11 9 ?
N2 Zn2 O2 91.4(2) 3 9 ?
N2 Zn2 O2 88.6(2) . 9 ?
N2 Zn2 O2 91.4(2) 9 9 ?
O2 Zn2 O2 180.0(4) . 9 ?
C17 N1 N2 105.3(7) . . ?
C17 N1 Zn1 131.2(6) . . ?
N2 N1 Zn1 122.8(6) . . ?
C16 N3 C17 101.3(7) . . ?
C16 N3 Zn3 132.0(7) . 6_544 ?
C17 N3 Zn3 126.7(6) . 6_544 ?
C1 O1 Zn1 116.7(8) . . ?
C1 O2 Zn2 158.5(8) . . ?
N1 C17 N3 112.9(7) . . ?
N1 C17 H17 123.5 . . ?
N3 C17 H17 123.5 . . ?
C5 C6 C7 113.1(15) . . ?
C5 C6 C2 127.5(14) . . ?
C7 C6 C2 119.4(14) . . ?
C2 O3 Zn3 108.8(9) . . ?
O2 C1 O1 124.5(13) . . ?
O2 C1 C3 118.3(12) . . ?
O1 C1 C3 117.2(12) . . ?
C9 O5 Zn3 122.5(17) . . ?
C4 C3 C8 112.4(14) . . ?
C4 C3 C1 124.5(13) . . ?
C8 C3 C1 123.1(13) . . ?
O7 C13 O7 119(3) 11 . ?
O7 C13 C14 120.6(13) 11 . ?
O7 C13 C14 120.6(13) . . ?
C16 N2 N1 106.1(7) . . ?
C16 N2 Zn2 131.7(6) . . ?
N1 N2 Zn2 122.0(6) . . ?
N2 C16 N3 114.5(7) . . ?
N2 C16 H16 122.8 . . ?
N3 C16 H16 122.8 . . ?
C3 C8 C7 124.2(15) . . ?
C3 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
O4 C2 O3 124.6(14) . . ?
O4 C2 C6 121.3(14) . . ?
O3 C2 C6 114.1(14) . . ?
C3 C4 C5 123.6(14) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 124.1(15) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C11 C10 C12 123.1(18) . . ?
C11 C10 C9 128(2) . . ?
C12 C10 C9 108.8(18) . . ?
C6 C7 C8 122.6(15) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C12 C12 C10 118.9(11) 2 . ?
C12 C12 H12 120.5 2 . ?
C10 C12 H12 120.5 . . ?
C10 C11 C11 118.0(11) . 2 ?
C10 C11 H11 121.0 . . ?
C11 C11 H11 121.0 2 . ?
O5 C9 O6 122(2) . . ?
O5 C9 C10 119(2) . . ?
O6 C9 C10 119(2) . . ?
C15 C14 C15 123(2) . 11 ?
C15 C14 C13 118.6(11) . . ?
C15 C14 C13 118.6(11) 11 . ?
C13 O7 Zn1 93.7(16) . . ?
C14 C15 C15 118.6(11) . 12 ?
C14 C15 H15 120.7 . . ?
C15 C15 H15 120.7 12 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 N1 C17 118.5(7) . . . . ?
N1 Zn1 N1 C17 -123.0(7) 11 . . . ?
O7 Zn1 N1 C17 10.6(8) 11 . . . ?
O7 Zn1 N1 C17 -26.0(9) . . . . ?
O1 Zn1 N1 N2 -72.5(6) . . . . ?
N1 Zn1 N1 N2 45.9(7) 11 . . . ?
O7 Zn1 N1 N2 179.6(6) 11 . . . ?
O7 Zn1 N1 N2 142.9(6) . . . . ?
N1 Zn1 O1 C1 53.9(2) . . . . ?
N1 Zn1 O1 C1 -53.9(2) 11 . . . ?
O7 Zn1 O1 C1 152.1(3) 11 . . . ?
O7 Zn1 O1 C1 -152.1(3) . . . . ?
N2 Zn2 O2 C1 44.89(19) 11 . . . ?
N2 Zn2 O2 C1 -135.11(19) 3 . . . ?
N2 Zn2 O2 C1 -44.89(19) . . . . ?
N2 Zn2 O2 C1 135.11(19) 9 . . . ?
O2 Zn2 O2 C1 180.00(7) 9 . . . ?
N2 N1 C17 N3 -0.5(9) . . . . ?
Zn1 N1 C17 N3 169.9(5) . . . . ?
C16 N3 C17 N1 -0.2(9) . . . . ?
Zn3 N3 C17 N1 178.9(5) 6_544 . . . ?
N3 Zn3 O3 C2 61.7(2) 6_545 . . . ?
N3 Zn3 O3 C2 -61.7(2) 16_455 . . . ?
O5 Zn3 O3 C2 180.000(1) . . . . ?
Zn2 O2 C1 O1 0.0 . . . . ?
Zn2 O2 C1 C3 180.0 . . . . ?
Zn1 O1 C1 O2 0.0 . . . . ?
Zn1 O1 C1 C3 180.0 . . . . ?
O3 Zn3 O5 C9 180.000(4) . . . . ?
N3 Zn3 O5 C9 -58.7(2) 6_545 . . . ?
N3 Zn3 O5 C9 58.7(2) 16_455 . . . ?
O2 C1 C3 C4 0.0 . . . . ?
O1 C1 C3 C4 180.0 . . . . ?
O2 C1 C3 C8 180.0 . . . . ?
O1 C1 C3 C8 0.0 . . . . ?
C17 N1 N2 C16 1.1(9) . . . . ?
Zn1 N1 N2 C16 -170.3(5) . . . . ?
C17 N1 N2 Zn2 175.6(5) . . . . ?
Zn1 N1 N2 Zn2 4.2(8) . . . . ?
N2 Zn2 N2 C16 122.8(7) 11 . . . ?
N2 Zn2 N2 C16 -57.2(7) 3 . . . ?
N2 Zn2 N2 C16 37(72) 9 . . . ?
O2 Zn2 N2 C16 -145.8(8) . . . . ?
O2 Zn2 N2 C16 34.2(8) 9 . . . ?
N2 Zn2 N2 N1 -50.1(6) 11 . . . ?
N2 Zn2 N2 N1 129.9(6) 3 . . . ?
N2 Zn2 N2 N1 -136(72) 9 . . . ?
O2 Zn2 N2 N1 41.3(5) . . . . ?
O2 Zn2 N2 N1 -138.7(5) 9 . . . ?
N1 N2 C16 N3 -1.4(10) . . . . ?
Zn2 N2 C16 N3 -175.2(5) . . . . ?
C17 N3 C16 N2 1.0(9) . . . . ?
Zn3 N3 C16 N2 -178.1(5) 6_544 . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C1 C3 C8 C7 180.0 . . . . ?
Zn3 O3 C2 O4 0.000(2) . . . . ?
Zn3 O3 C2 C6 180.0 . . . . ?
C5 C6 C2 O4 180.000(1) . . . . ?
C7 C6 C2 O4 0.000(2) . . . . ?
C5 C6 C2 O3 0.000(1) . . . . ?
C7 C6 C2 O3 180.000(1) . . . . ?
C8 C3 C4 C5 0.000(1) . . . . ?
C1 C3 C4 C5 180.0 . . . . ?
C7 C6 C5 C4 0.000(2) . . . . ?
C2 C6 C5 C4 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C5 C6 C7 C8 0.000(1) . . . . ?
C2 C6 C7 C8 180.000(1) . . . . ?
C3 C8 C7 C6 0.000(1) . . . . ?
C11 C10 C12 C12 0.000(6) . . . 2 ?
C9 C10 C12 C12 180.000(4) . . . 2 ?
C12 C10 C11 C11 0.000(5) . . . 2 ?
C9 C10 C11 C11 180.000(4) . . . 2 ?
Zn3 O5 C9 O6 0.000(4) . . . . ?
Zn3 O5 C9 C10 180.000(3) . . . . ?
C11 C10 C9 O5 0.000(5) . . . . ?
C12 C10 C9 O5 180.000(3) . . . . ?
C11 C10 C9 O6 180.000(4) . . . . ?
C12 C10 C9 O6 0.000(4) . . . . ?
O7 C13 C14 C15 -178(2) 11 . . . ?
O7 C13 C14 C15 -1(4) . . . . ?
O7 C13 C14 C15 1(4) 11 . . 11 ?
O7 C13 C14 C15 178(2) . . . 11 ?
O7 C13 O7 Zn1 6(3) 11 . . . ?
C14 C13 O7 Zn1 -171.3(19) . . . . ?
O1 Zn1 O7 C13 -101.6(15) . . . . ?
N1 Zn1 O7 C13 44.7(17) . . . . ?
N1 Zn1 O7 C13 143.9(15) 11 . . . ?
O7 Zn1 O7 C13 -3.3(16) 11 . . . ?
C15 C14 C15 C15 2(3) 11 . . 12 ?
C13 C14 C15 C15 -179.6(14) . . . 12 ?

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
1 -0.053 0.000 0.499 2407.4 208.2
2 -0.032 0.250 0.250 1037.5 91.5
3 -0.033 0.750 0.750 1037.6 91.5
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085
