# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1039166'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 N6 O9 Zn2'
_chemical_formula_weight         669.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/n

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

_cell_length_a                   11.990(3)
_cell_length_b                   18.125(4)
_cell_length_c                   12.239(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.173(4)
_cell_angle_gamma                90.00
_cell_volume                     2567.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7545
_cell_measurement_theta_min      2.0584
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_T_max  1.0000
_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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22080
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5863
_reflns_number_gt                5338
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
 O3 and O3W were refined by using the 'ISOR' restraint to make the ADP values 
 of the disordered atoms more reasonable. The other restraints used in the 
 refinement are listed as follows:
 delu 0.005 o3 c23
 delu 0.02 c19 c20
 delu 0.01 c19 c23
;

_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)+(0.0913P)²+6.2521P] 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         5863
_refine_ls_number_parameters     370
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.029
_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 0.60218(4) 0.07877(3) 0.77208(4) 0.03258(16) Uani 1 1 d . . .
Zn2 Zn 0.76016(4) -0.43651(3) 0.45201(4) 0.03383(16) Uani 1 1 d . . .
C1 C 0.4007(3) -0.2873(2) 0.5492(4) 0.0312(8) Uani 1 1 d . . .
C2 C 0.4354(3) -0.2143(2) 0.5485(4) 0.0323(8) Uani 1 1 d . . .
H2A H 0.4998 -0.2006 0.5214 0.039 Uiso 1 1 calc R . .
C3 C 0.3717(3) -0.1623(2) 0.5890(3) 0.0304(8) Uani 1 1 d . . .
C4 C 0.2767(3) -0.1806(2) 0.6282(4) 0.0311(8) Uani 1 1 d . . .
H4A H 0.2340 -0.1435 0.6542 0.037 Uiso 1 1 calc R . .
C5 C 0.2452(3) -0.2545(2) 0.6287(3) 0.0299(8) Uani 1 1 d . . .
C6 C 0.3076(3) -0.3086(2) 0.5901(4) 0.0323(8) Uani 1 1 d . . .
H6A H 0.2872 -0.3591 0.5915 0.039 Uiso 1 1 calc R . .
C7 C 0.5746(4) -0.3470(2) 0.5163(4) 0.0347(9) Uani 1 1 d . . .
H7A H 0.6298 -0.3137 0.5601 0.042 Uiso 1 1 calc R . .
C8 C 0.4975(4) -0.4371(2) 0.4078(4) 0.0418(10) Uani 1 1 d . . .
H8A H 0.4893 -0.4793 0.3603 0.050 Uiso 1 1 calc R . .
C9 C 0.4092(4) -0.4008(3) 0.4343(4) 0.0412(10) Uani 1 1 d . . .
H9A H 0.3293 -0.4127 0.4103 0.049 Uiso 1 1 calc R . .
C10 C 0.5061(4) -0.0573(2) 0.6454(4) 0.0354(9) Uani 1 1 d . . .
H10A H 0.5736 -0.0858 0.6760 0.042 Uiso 1 1 calc R . .
C11 C 0.3888(4) 0.0343(2) 0.5943(4) 0.0380(9) Uani 1 1 d . . .
H11A H 0.3592 0.0831 0.5826 0.046 Uiso 1 1 calc R . .
C12 C 0.3278(4) -0.0280(2) 0.5603(4) 0.0378(9) Uani 1 1 d . . .
H12A H 0.2482 -0.0312 0.5213 0.045 Uiso 1 1 calc R . .
C13 C 0.1001(4) -0.3415(2) 0.6677(4) 0.0349(9) Uani 1 1 d . . .
H13A H 0.1278 -0.3847 0.6395 0.042 Uiso 1 1 calc R . .
C14 C -0.0012(4) -0.2666(3) 0.7402(5) 0.0440(11) Uani 1 1 d . . .
H14A H -0.0594 -0.2482 0.7728 0.053 Uiso 1 1 calc R . .
C15 C 0.0839(4) -0.2260(3) 0.7171(5) 0.0455(11) Uani 1 1 d . . .
H15A H 0.0969 -0.1747 0.7300 0.055 Uiso 1 1 calc R . .
C16 C 0.8727(4) 0.1771(3) 0.6699(4) 0.0420(10) Uani 1 1 d . . .
C17 C 0.8459(5) 0.2522(3) 0.6779(5) 0.0526(13) Uani 1 1 d . . .
H17A H 0.7812 0.2656 0.7047 0.063 Uiso 1 1 calc R . .
C18 C 0.9124(6) 0.3065(4) 0.6473(5) 0.0662(17) Uani 1 1 d . . .
H18A H 0.8917 0.3569 0.6506 0.079 Uiso 1 1 calc R . .
C19 C 1.0073(6) 0.2881(4) 0.6125(5) 0.0708(19) Uani 1 1 d U . .
C20 C 1.0359(5) 0.2139(5) 0.6018(6) 0.083(2) Uani 1 1 d U . .
H20A H 1.1016 0.2014 0.5760 0.099 Uiso 1 1 calc R . .
C21 C 0.9657(5) 0.1576(4) 0.6299(6) 0.0668(18) Uani 1 1 d . . .
H21A H 0.9828 0.1071 0.6212 0.080 Uiso 1 1 calc R . .
C22 C 0.7995(4) 0.1184(3) 0.7051(4) 0.0368(9) Uani 1 1 d . . .
C23 C 1.0858(7) 0.3558(5) 0.5901(5) 0.0714(17) Uani 1 1 d U . .
C24 C 0.6754(4) -0.5088(3) 0.2443(4) 0.0432(10) Uani 1 1 d . . .
H24A H 0.6670 -0.5491 0.1932 0.052 Uiso 1 1 calc R . .
N1 N 0.4601(3) -0.34261(19) 0.5039(3) 0.0331(7) Uani 1 1 d . . .
N2 N 0.6004(3) -0.4037(2) 0.4597(3) 0.0353(8) Uani 1 1 d . . .
N3 N 0.4028(3) -0.08568(18) 0.5928(3) 0.0315(7) Uani 1 1 d . . .
N4 N 0.5017(3) 0.01534(19) 0.6493(3) 0.0356(8) Uani 1 1 d . . .
N5 N 0.1486(3) -0.27381(18) 0.6708(3) 0.0309(7) Uani 1 1 d . . .
N6 N 0.0092(3) -0.33917(19) 0.7093(3) 0.0349(8) Uani 1 1 d . . .
O1W O 0.6558(3) 0.01807(17) 0.9056(3) 0.0408(7) Uani 1 1 d . . .
O1 O 0.7123(3) 0.14440(19) 0.7332(3) 0.0496(9) Uani 1 1 d . . .
O2 O 0.8232(4) 0.0533(2) 0.7068(4) 0.0603(10) Uani 1 1 d . . .
O2W O 0.8861(5) -0.0698(3) 0.5958(6) 0.106(2) Uani 1 1 d . . .
O3 O 1.1719(4) 0.3351(3) 0.5655(5) 0.0937(18) Uani 1 1 d U . .
O3W O 1.2705(5) 0.1939(4) 0.4557(7) 0.129(3) Uani 1 1 d U . .
O4 O 1.0472(6) 0.4181(3) 0.5919(5) 0.0956(18) Uani 1 1 d . . .
O5 O 0.7322(3) -0.52075(17) 0.3460(3) 0.0433(7) Uani 1 1 d . . .
O6 O 0.6302(3) -0.4502(2) 0.2057(3) 0.0535(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.927(3) . ?
Zn1 O1W 1.935(3) . ?
Zn1 N4 2.021(4) . ?
Zn1 N6 2.051(3) 2_556 ?
Zn2 O1W 1.952(3) 2_646 ?
Zn2 O5 1.975(3) . ?
Zn2 N2 2.031(3) . ?
Zn2 O3 2.044(5) 3_756 ?
Zn2 C23 2.514(7) 3_756 ?
C1 C2 1.388(6) . ?
C1 C6 1.392(5) . ?
C1 N1 1.423(5) . ?
C2 C3 1.383(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(5) . ?
C3 N3 1.436(5) . ?
C4 C5 1.392(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(6) . ?
C5 N5 1.429(5) . ?
C6 H6A 0.9500 . ?
C7 N2 1.321(5) . ?
C7 N1 1.344(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.356(6) . ?
C8 N2 1.371(6) . ?
C8 H8A 0.9500 . ?
C9 N1 1.393(5) . ?
C9 H9A 0.9500 . ?
C10 N4 1.319(5) . ?
C10 N3 1.339(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.350(6) . ?
C11 N4 1.388(6) . ?
C11 H11A 0.9500 . ?
C12 N3 1.369(5) . ?
C12 H12A 0.9500 . ?
C13 N6 1.319(5) . ?
C13 N5 1.353(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.347(6) . ?
C14 N6 1.383(5) . ?
C14 H14A 0.9500 . ?
C15 N5 1.379(5) . ?
C15 H15A 0.9500 . ?
C16 C21 1.376(7) . ?
C16 C17 1.408(8) . ?
C16 C22 1.512(6) . ?
C17 C18 1.378(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.357(10) . ?
C18 H18A 0.9500 . ?
C19 C20 1.402(11) . ?
C19 C23 1.613(9) . ?
C20 C21 1.421(9) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 O2 1.213(6) . ?
C22 O1 1.273(5) . ?
C23 O3 1.209(9) . ?
C23 O4 1.223(9) . ?
C23 Zn2 2.514(7) 3_756 ?
C24 O6 1.230(6) . ?
C24 O5 1.271(6) . ?
C24 H24A 0.9500 . ?
N6 Zn1 2.051(3) 2_546 ?
O1W Zn2 1.952(3) 2_656 ?
O3 Zn2 2.044(5) 3_756 ?

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 O1W 117.51(15) . . ?
O1 Zn1 N4 118.75(16) . . ?
O1W Zn1 N4 107.84(14) . . ?
O1 Zn1 N6 95.03(14) . 2_556 ?
O1W Zn1 N6 113.62(15) . 2_556 ?
N4 Zn1 N6 102.50(15) . 2_556 ?
O1W Zn2 O5 102.71(14) 2_646 . ?
O1W Zn2 N2 110.76(15) 2_646 . ?
O5 Zn2 N2 104.87(14) . . ?
O1W Zn2 O3 110.24(17) 2_646 3_756 ?
O5 Zn2 O3 129.0(2) . 3_756 ?
N2 Zn2 O3 98.54(19) . 3_756 ?
O1W Zn2 C23 101.15(17) 2_646 3_756 ?
O5 Zn2 C23 108.8(2) . 3_756 ?
N2 Zn2 C23 126.3(2) . 3_756 ?
O3 Zn2 C23 28.4(2) 3_756 3_756 ?
C2 C1 C6 122.4(4) . . ?
C2 C1 N1 119.2(4) . . ?
C6 C1 N1 118.3(4) . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 122.7(4) . . ?
C2 C3 N3 120.5(4) . . ?
C4 C3 N3 116.8(4) . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 N5 120.7(4) . . ?
C4 C5 N5 118.9(4) . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
N2 C7 N1 111.1(4) . . ?
N2 C7 H7A 124.5 . . ?
N1 C7 H7A 124.5 . . ?
C9 C8 N2 109.9(4) . . ?
C9 C8 H8A 125.1 . . ?
N2 C8 H8A 125.1 . . ?
C8 C9 N1 105.6(4) . . ?
C8 C9 H9A 127.2 . . ?
N1 C9 H9A 127.2 . . ?
N4 C10 N3 111.1(4) . . ?
N4 C10 H10A 124.4 . . ?
N3 C10 H10A 124.4 . . ?
C12 C11 N4 108.9(4) . . ?
C12 C11 H11A 125.5 . . ?
N4 C11 H11A 125.5 . . ?
C11 C12 N3 106.6(4) . . ?
C11 C12 H12A 126.7 . . ?
N3 C12 H12A 126.7 . . ?
N6 C13 N5 110.7(4) . . ?
N6 C13 H13A 124.7 . . ?
N5 C13 H13A 124.7 . . ?
C15 C14 N6 109.5(4) . . ?
C15 C14 H14A 125.2 . . ?
N6 C14 H14A 125.2 . . ?
C14 C15 N5 106.4(4) . . ?
C14 C15 H15A 126.8 . . ?
N5 C15 H15A 126.8 . . ?
C21 C16 C17 119.6(5) . . ?
C21 C16 C22 120.4(5) . . ?
C17 C16 C22 120.1(4) . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 C23 116.1(7) . . ?
C20 C19 C23 123.1(7) . . ?
C19 C20 C21 119.4(6) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C16 C21 C20 119.2(6) . . ?
C16 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
O2 C22 O1 124.1(4) . . ?
O2 C22 C16 122.5(4) . . ?
O1 C22 C16 113.3(4) . . ?
O3 C23 O4 129.9(8) . . ?
O3 C23 C19 112.4(7) . . ?
O4 C23 C19 117.4(7) . . ?
O3 C23 Zn2 53.7(4) . 3_756 ?
O4 C23 Zn2 76.5(5) . 3_756 ?
C19 C23 Zn2 166.0(6) . 3_756 ?
O6 C24 O5 126.4(5) . . ?
O6 C24 H24A 116.8 . . ?
O5 C24 H24A 116.8 . . ?
C7 N1 C9 107.2(3) . . ?
C7 N1 C1 126.7(4) . . ?
C9 N1 C1 126.1(3) . . ?
C7 N2 C8 106.3(4) . . ?
C7 N2 Zn2 127.2(3) . . ?
C8 N2 Zn2 126.5(3) . . ?
C10 N3 C12 107.5(3) . . ?
C10 N3 C3 125.9(3) . . ?
C12 N3 C3 125.7(4) . . ?
C10 N4 C11 105.8(4) . . ?
C10 N4 Zn1 124.9(3) . . ?
C11 N4 Zn1 122.4(3) . . ?
C13 N5 C15 107.3(3) . . ?
C13 N5 C5 126.5(3) . . ?
C15 N5 C5 126.2(3) . . ?
C13 N6 C14 106.2(3) . . ?
C13 N6 Zn1 130.4(3) . 2_546 ?
C14 N6 Zn1 123.5(3) . 2_546 ?
Zn1 O1W Zn2 119.60(16) . 2_656 ?
C22 O1 Zn1 120.2(3) . . ?
C23 O3 Zn2 97.9(5) . 3_756 ?
C24 O5 Zn2 117.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.132
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1039167'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
# Highly disordered solvents are not included.
'C47 H51 Cd2 N17 O14'
_chemical_formula_weight         1302.85

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_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 0.500 -0.011 0.250 315.4 24.4
2 0.500 0.011 0.750 315.2 24.1
3 0.000 0.489 0.250 315.3 24.4
4 0.478 0.208 0.917 7.2 0.1
5 0.522 0.208 0.583 7.1 0.1
6 0.000 0.511 0.750 315.2 24.1
7 0.022 0.292 0.083 7.0 0.1
8 0.978 0.292 0.417 7.1 0.1
9 0.022 0.708 0.583 7.1 0.1
10 0.978 0.708 0.917 7.2 0.1
11 0.478 0.792 0.417 7.1 0.1
12 0.522 0.792 0.083 7.0 0.1
_platon_squeeze_details          
;
 one disordered N,N-dimethylformamide and one disordered water molecules 
 were removed from the asymmetric unit by the SQUEEZE process.
;
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                   34.838(9)
_cell_length_b                   13.738(3)
_cell_length_c                   25.355(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.058(4)
_cell_angle_gamma                90.00
_cell_volume                     12136(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17209
_cell_measurement_theta_min      2.2608
_cell_measurement_theta_max      27.4778

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5280
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7526
_exptl_absorpt_correction_T_max  1.0000
_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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58409
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         27.46
_reflns_number_total             13838
_reflns_number_gt                11828
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
 c42, c43, c44, c46, O12 were refined by using the 'ISOR' restraint to make 
 the ADP values of the disordered atoms more reasonable. A number of restraints
 were applied owing to disorder in the uncoordinated DMF. The restraints used 
 in the refinement are listed as follows:
 dfix 1.51 0.01 c42 n16 c43 n16 c44 n16
 dfix 1.21 0.01 c44 o12
 dfix 2.58 0.02 c42 c43 c42 c44 c43 c44
 flat n16 c42 c43 c44
;

_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)+(0.1166P)²+118.9895P] 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         13838
_refine_ls_number_parameters     724
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0769
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.2052
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_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 0.339020(11) 0.97832(3) 1.006627(15) 0.02070(13) Uani 1 1 d . . .
Cd2 Cd 0.390700(13) 1.51274(3) 1.337314(16) 0.02520(13) Uani 1 1 d . . .
C1 C 0.35068(16) 0.5646(4) 1.0459(2) 0.0244(11) Uani 1 1 d . . .
C2 C 0.36887(17) 0.5643(4) 1.0943(2) 0.0254(11) Uani 1 1 d . . .
H2A H 0.3731 0.6218 1.1127 0.030 Uiso 1 1 calc R . .
C3 C 0.38061(17) 0.4749(4) 1.1147(2) 0.0240(11) Uani 1 1 d . . .
C4 C 0.37337(18) 0.3877(4) 1.0884(2) 0.0251(11) Uani 1 1 d . . .
H4A H 0.3809 0.3285 1.1030 0.030 Uiso 1 1 calc R . .
C5 C 0.35459(17) 0.3911(4) 1.0400(2) 0.0243(11) Uani 1 1 d . . .
C6 C 0.34396(16) 0.4798(4) 1.0177(2) 0.0212(11) Uani 1 1 d . . .
H6A H 0.3326 0.4820 0.9845 0.025 Uiso 1 1 calc R . .
C7 C 0.30438(17) 0.6644(4) 0.9940(2) 0.0283(12) Uani 1 1 d . . .
H7A H 0.2876 0.6154 0.9836 0.034 Uiso 1 1 calc R . .
C8 C 0.30155(18) 0.7611(4) 0.9828(2) 0.0303(13) Uani 1 1 d . . .
H8A H 0.2820 0.7893 0.9630 0.036 Uiso 1 1 calc R . .
C9 C 0.35242(16) 0.7438(4) 1.0299(2) 0.0210(10) Uani 1 1 d . . .
H9A H 0.3746 0.7570 1.0492 0.025 Uiso 1 1 calc R . .
C10 C 0.42911(17) 0.4120(4) 1.1799(2) 0.0303(12) Uani 1 1 d . . .
H10A H 0.4427 0.3696 1.1582 0.036 Uiso 1 1 calc R . .
C11 C 0.43505(18) 0.4277(5) 1.2321(2) 0.0327(13) Uani 1 1 d . . .
H11A H 0.4539 0.3978 1.2524 0.039 Uiso 1 1 calc R . .
C12 C 0.38702(18) 0.5184(4) 1.2091(2) 0.0272(12) Uani 1 1 d . . .
H12A H 0.3664 0.5613 1.2103 0.033 Uiso 1 1 calc R . .
C13 C 0.3169(3) 0.2943(6) 0.9743(4) 0.063(3) Uani 1 1 d . . .
H13A H 0.3039 0.3446 0.9574 0.076 Uiso 1 1 calc R . .
C14 C 0.3130(3) 0.1968(5) 0.9651(4) 0.062(3) Uani 1 1 d . . .
H14A H 0.2961 0.1695 0.9408 0.075 Uiso 1 1 calc R . .
C15 C 0.35502(19) 0.2114(4) 1.0259(2) 0.0301(13) Uani 1 1 d . . .
H15A H 0.3729 0.1966 1.0520 0.036 Uiso 1 1 calc R . .
C16 C 0.34791(17) 1.0117(4) 1.2302(2) 0.0247(11) Uani 1 1 d . . .
C17 C 0.35241(17) 1.1009(4) 1.2556(2) 0.0259(11) Uani 1 1 d . . .
H17A H 0.3453 1.1587 1.2392 0.031 Uiso 1 1 calc R . .
C18 C 0.36799(17) 1.1008(4) 1.3065(2) 0.0250(11) Uani 1 1 d . . .
C19 C 0.37837(17) 1.0142(4) 1.3317(2) 0.0251(11) Uani 1 1 d . . .
H19A H 0.3885 1.0152 1.3656 0.030 Uiso 1 1 calc R . .
C20 C 0.37329(17) 0.9267(4) 1.3051(2) 0.0251(11) Uani 1 1 d . . .
C21 C 0.35806(17) 0.9241(4) 1.2541(2) 0.0273(12) Uani 1 1 d . . .
H21A H 0.3548 0.8653 1.2365 0.033 Uiso 1 1 calc R . .
C22 C 0.29501(19) 1.0495(5) 1.1668(2) 0.0355(14) Uani 1 1 d . . .
H22A H 0.2775 1.0776 1.1899 0.043 Uiso 1 1 calc R . .
C23 C 0.2911(2) 1.0378(5) 1.1135(2) 0.0359(14) Uani 1 1 d . . .
H23A H 0.2699 1.0570 1.0937 0.043 Uiso 1 1 calc R . .
C24 C 0.3464(2) 0.9782(4) 1.1339(2) 0.0330(14) Uani 1 1 d . . .
H24A H 0.3705 0.9490 1.1313 0.040 Uiso 1 1 calc R . .
C25 C 0.3727(2) 1.2049(5) 1.3869(2) 0.0386(16) Uani 1 1 d . . .
H25A H 0.3704 1.1577 1.4129 0.046 Uiso 1 1 calc R . .
C26 C 0.3769(2) 1.3032(5) 1.3938(2) 0.0383(15) Uani 1 1 d . . .
H26A H 0.3778 1.3343 1.4264 0.046 Uiso 1 1 calc R . .
C27 C 0.37708(18) 1.2805(4) 1.3103(2) 0.0277(12) Uani 1 1 d . . .
H27A H 0.3782 1.2913 1.2741 0.033 Uiso 1 1 calc R . .
C28 C 0.3951(2) 0.8272(5) 1.3836(3) 0.0421(17) Uani 1 1 d . . .
H28A H 0.3992 0.8766 1.4080 0.051 Uiso 1 1 calc R . .
C29 C 0.3995(2) 0.7300(5) 1.3915(3) 0.0430(17) Uani 1 1 d . . .
H29A H 0.4072 0.7013 1.4230 0.052 Uiso 1 1 calc R . .
C30 C 0.3799(2) 0.7468(4) 1.3115(2) 0.0329(14) Uani 1 1 d . . .
H30A H 0.3709 0.7330 1.2777 0.039 Uiso 1 1 calc R . .
C31 C 0.46040(18) 0.9888(5) 1.0004(3) 0.0325(13) Uani 1 1 d . . .
C32 C 0.48136(19) 0.9825(6) 1.0475(3) 0.0397(16) Uani 1 1 d . . .
H32A H 0.4688 0.9706 1.0792 0.048 Uiso 1 1 calc R . .
C33 C 0.47918(19) 1.0058(5) 0.9535(3) 0.0381(15) Uani 1 1 d . . .
H33A H 0.4652 1.0094 0.9223 0.046 Uiso 1 1 calc R . .
C34 C 0.41733(18) 0.9758(5) 1.0018(3) 0.0315(13) Uani 1 1 d . . .
C35 C 0.47371(19) 1.5036(5) 1.4587(2) 0.0308(13) Uani 1 1 d . . .
C36 C 0.5124(2) 1.4958(5) 1.4478(3) 0.0365(14) Uani 1 1 d . . .
H36A H 0.5208 1.4925 1.4131 0.044 Uiso 1 1 calc R . .
C37 C 0.4611(2) 1.5072(5) 1.5105(2) 0.0373(15) Uani 1 1 d . . .
H37A H 0.4350 1.5117 1.5177 0.045 Uiso 1 1 calc R . .
C38 C 0.44464(19) 1.5051(4) 1.4143(2) 0.0283(12) Uani 1 1 d . . .
C39 C 0.2303(3) 1.3039(8) 0.6849(4) 0.073(3) Uani 1 1 d . . .
H39A H 0.2292 1.3317 0.7196 0.109 Uiso 1 1 calc R . .
H39B H 0.2133 1.2489 0.6830 0.109 Uiso 1 1 calc R . .
H39C H 0.2226 1.3517 0.6594 0.109 Uiso 1 1 calc R . .
C40 C 0.2765(3) 1.2231(7) 0.6245(3) 0.060(2) Uani 1 1 d . . .
H40A H 0.3032 1.2070 0.6216 0.090 Uiso 1 1 calc R . .
H40B H 0.2693 1.2649 0.5958 0.090 Uiso 1 1 calc R . .
H40C H 0.2614 1.1646 0.6232 0.090 Uiso 1 1 calc R . .
C41 C 0.2984(3) 1.3017(7) 0.7051(3) 0.063(3) Uani 1 1 d . . .
H41A H 0.2930 1.3374 0.7353 0.076 Uiso 1 1 calc R . .
C42 C 0.5172(6) 1.7558(16) 0.6146(7) 0.182(10) Uani 1 1 d DU . .
H42A H 0.5446 1.7486 0.6179 0.273 Uiso 1 1 calc R . .
H42B H 0.5047 1.7034 0.6328 0.273 Uiso 1 1 calc R . .
H42C H 0.5095 1.8167 0.6298 0.273 Uiso 1 1 calc R . .
C43 C 0.5366(5) 1.7454(18) 0.5158(8) 0.233(12) Uani 1 1 d DU . .
H43A H 0.5614 1.7397 0.5322 0.350 Uiso 1 1 calc R . .
H43B H 0.5361 1.8025 0.4940 0.350 Uiso 1 1 calc R . .
H43C H 0.5317 1.6889 0.4946 0.350 Uiso 1 1 calc R . .
C44 C 0.4650(5) 1.7594(14) 0.5415(7) 0.164(8) Uani 1 1 d DU . .
H44A H 0.4551 1.7571 0.5074 0.197 Uiso 1 1 calc R . .
C45 C 0.2239(2) 1.1927(6) 0.8724(3) 0.0504(19) Uani 1 1 d . . .
H45A H 0.2002 1.2277 0.8763 0.076 Uiso 1 1 calc R . .
H45B H 0.2450 1.2369 0.8762 0.076 Uiso 1 1 calc R . .
H45C H 0.2255 1.1431 0.8990 0.076 Uiso 1 1 calc R . .
C46 C 0.2615(3) 1.1063(9) 0.8067(4) 0.086(3) Uani 1 1 d U . .
H46A H 0.2592 1.0721 0.7738 0.129 Uiso 1 1 calc R . .
H46B H 0.2695 1.0617 0.8337 0.129 Uiso 1 1 calc R . .
H46C H 0.2803 1.1570 0.8032 0.129 Uiso 1 1 calc R . .
C47 C 0.1939(3) 1.1459(6) 0.7907(3) 0.057(2) Uani 1 1 d . . .
H47A H 0.1952 1.1107 0.7594 0.068 Uiso 1 1 calc R . .
N1 N 0.33180(14) 0.8111(3) 1.00495(18) 0.0231(9) Uani 1 1 d . . .
N2 N 0.33716(14) 0.6538(3) 1.02391(19) 0.0246(10) Uani 1 1 d . . .
N3 N 0.40868(16) 0.4950(4) 1.2503(2) 0.0295(11) Uani 1 1 d . . .
N4 N 0.39895(15) 0.4713(3) 1.16514(19) 0.0257(10) Uani 1 1 d . . .
N5 N 0.33749(16) 0.1451(3) 0.9969(2) 0.0300(11) Uani 1 1 d . . .
N6 N 0.34420(15) 0.3029(3) 1.01371(19) 0.0267(10) Uani 1 1 d . . .
N7 N 0.32326(16) 0.9933(4) 1.0938(2) 0.0290(11) Uani 1 1 d . . .
N8 N 0.33083(15) 1.0105(4) 1.17911(19) 0.0273(10) Uani 1 1 d . . .
N9 N 0.37948(14) 1.3494(3) 1.34593(19) 0.0261(10) Uani 1 1 d . . .
N10 N 0.37267(14) 1.1909(3) 1.33300(18) 0.0255(10) Uani 1 1 d . . .
N11 N 0.39083(16) 0.6802(4) 1.3454(2) 0.0336(12) Uani 1 1 d . . .
N12 N 0.38300(15) 0.8378(4) 1.33127(19) 0.0283(11) Uani 1 1 d . . .
N13 N 0.27009(15) 0.9747(3) 0.9425(2) 0.0302(11) Uani 1 1 d . . .
N14 N 0.31089(16) 1.5727(4) 1.3402(2) 0.0345(12) Uani 1 1 d . . .
N15 N 0.26973(17) 1.2723(4) 0.6736(2) 0.0370(12) Uani 1 1 d . . .
N16 N 0.5063(4) 1.7537(7) 0.5577(7) 0.184(9) Uani 1 1 d D . .
N17 N 0.22518(19) 1.1480(5) 0.8206(3) 0.0493(16) Uani 1 1 d . . .
O1 O 0.40152(15) 0.9619(6) 1.0459(2) 0.070(2) Uani 1 1 d . . .
O1W O 0.4710(6) 0.7435(19) 1.1637(6) 0.303(12) Uani 1 1 d . . .
O2 O 0.39872(12) 0.9809(3) 0.95941(16) 0.0283(9) Uani 1 1 d . . .
O3 O 0.26752(13) 0.9881(3) 0.99190(17) 0.0331(10) Uani 1 1 d . . .
O4 O 0.30359(13) 0.9723(3) 0.92210(17) 0.0321(9) Uani 1 1 d . . .
O5 O 0.24116(14) 0.9636(4) 0.9151(2) 0.0426(11) Uani 1 1 d . . .
O6 O 0.45676(14) 1.5014(4) 1.36723(18) 0.0381(11) Uani 1 1 d . . .
O7 O 0.40956(13) 1.5100(3) 1.42645(17) 0.0305(9) Uani 1 1 d . . .
O8 O 0.32756(14) 1.5492(4) 1.29772(17) 0.0386(10) Uani 1 1 d . . .
O9 O 0.32370(16) 1.5377(4) 1.38268(19) 0.0463(12) Uani 1 1 d . . .
O10 O 0.28312(15) 1.6295(4) 1.3397(2) 0.0533(14) Uani 1 1 d . . .
O11 O 0.33362(16) 1.2807(4) 0.6935(3) 0.0586(16) Uani 1 1 d . . .
O12 O 0.4471(5) 1.7679(14) 0.5827(7) 0.232(8) Uani 1 1 d DU . .
O13 O 0.16359(17) 1.1863(4) 0.8007(2) 0.0519(14) 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 N7 2.286(5) . ?
Cd1 N5 2.306(5) 1_565 ?
Cd1 N1 2.312(5) . ?
Cd1 O2 2.401(4) . ?
Cd1 O1 2.404(5) . ?
Cd1 O4 2.473(4) . ?
Cd1 O3 2.522(5) . ?
Cd1 C34 2.731(6) . ?
Cd2 N9 2.288(5) . ?
Cd2 N3 2.307(5) 1_565 ?
Cd2 N11 2.310(5) 1_565 ?
Cd2 O7 2.353(4) . ?
Cd2 O6 2.427(5) . ?
Cd2 O8 2.468(5) . ?
Cd2 O9 2.626(6) . ?
Cd2 C38 2.709(6) . ?
C1 C2 1.382(8) . ?
C1 C6 1.388(7) . ?
C1 N2 1.426(7) . ?
C2 C3 1.393(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.393(7) . ?
C3 N4 1.431(7) . ?
C4 C5 1.392(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(7) . ?
C5 N6 1.430(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.361(8) . ?
C7 N2 1.378(7) . ?
C7 H7A 0.9300 . ?
C8 N1 1.377(7) . ?
C8 H8A 0.9300 . ?
C9 N1 1.330(7) . ?
C9 N2 1.354(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.357(8) . ?
C10 N4 1.381(7) . ?
C10 H10A 0.9300 . ?
C11 N3 1.384(8) . ?
C11 H11A 0.9300 . ?
C12 N3 1.327(8) . ?
C12 N4 1.355(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.365(10) . ?
C13 N6 1.384(8) . ?
C13 H13A 0.9300 . ?
C14 N5 1.372(8) . ?
C14 H14A 0.9300 . ?
C15 N5 1.321(8) . ?
C15 N6 1.348(7) . ?
C15 H15A 0.9300 . ?
C16 C21 1.392(8) . ?
C16 C17 1.392(8) . ?
C16 N8 1.426(7) . ?
C17 C18 1.400(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.398(8) . ?
C18 N10 1.418(7) . ?
C19 C20 1.390(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.399(7) . ?
C20 N12 1.431(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.367(8) . ?
C22 N8 1.393(8) . ?
C22 H22A 0.9300 . ?
C23 N7 1.372(8) . ?
C23 H23A 0.9300 . ?
C24 N7 1.315(8) . ?
C24 N8 1.345(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.370(9) . ?
C25 N10 1.380(7) . ?
C25 H25A 0.9300 . ?
C26 N9 1.374(8) . ?
C26 H26A 0.9300 . ?
C27 N9 1.311(7) . ?
C27 N10 1.368(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.359(9) . ?
C28 N12 1.399(8) . ?
C28 H28A 0.9300 . ?
C29 N11 1.388(8) . ?
C29 H29A 0.9300 . ?
C30 N11 1.312(8) . ?
C30 N12 1.351(8) . ?
C30 H30A 0.9300 . ?
C31 C33 1.379(9) . ?
C31 C32 1.400(9) . ?
C31 C34 1.512(9) . ?
C32 C33 1.384(9) 5_677 ?
C32 H32A 0.9300 . ?
C33 C32 1.384(9) 5_677 ?
C33 H33A 0.9300 . ?
C34 O2 1.257(8) . ?
C34 O1 1.260(8) . ?
C35 C36 1.380(9) . ?
C35 C37 1.386(9) . ?
C35 C38 1.514(8) . ?
C36 C37 1.402(9) 5_688 ?
C36 H36A 0.9300 . ?
C37 C36 1.402(9) 5_688 ?
C37 H37A 0.9300 . ?
C38 O7 1.263(8) . ?
C38 O6 1.266(8) . ?
C39 N15 1.469(10) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N15 1.437(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O11 1.294(12) . ?
C41 N15 1.340(10) . ?
C41 H41A 0.9300 . ?
C42 N16 1.493(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N16 1.502(9) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O12 1.223(9) . ?
C44 N16 1.498(9) . ?
C44 H44A 0.9300 . ?
C45 N17 1.451(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N17 1.435(11) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O13 1.220(11) . ?
C47 N17 1.326(11) . ?
C47 H47A 0.9300 . ?
N3 Cd2 2.307(5) 1_545 ?
N5 Cd1 2.306(5) 1_545 ?
N11 Cd2 2.310(5) 1_545 ?
N13 O5 1.234(7) . ?
N13 O3 1.268(7) . ?
N13 O4 1.278(7) . ?
N14 O10 1.243(7) . ?
N14 O9 1.261(7) . ?
N14 O8 1.265(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cd1 N5 90.51(18) . 1_565 ?
N7 Cd1 N1 94.63(17) . . ?
N5 Cd1 N1 169.55(18) 1_565 . ?
N7 Cd1 O2 133.59(17) . . ?
N5 Cd1 O2 87.23(17) 1_565 . ?
N1 Cd1 O2 95.74(15) . . ?
N7 Cd1 O1 80.03(19) . . ?
N5 Cd1 O1 99.1(2) 1_565 . ?
N1 Cd1 O1 90.7(2) . . ?
O2 Cd1 O1 54.76(16) . . ?
N7 Cd1 O4 136.07(17) . . ?
N5 Cd1 O4 85.92(16) 1_565 . ?
N1 Cd1 O4 84.07(15) . . ?
O2 Cd1 O4 90.01(15) . . ?
O1 Cd1 O4 143.76(17) . . ?
N7 Cd1 O3 84.27(17) . . ?
N5 Cd1 O3 84.75(17) 1_565 . ?
N1 Cd1 O3 86.71(15) . . ?
O2 Cd1 O3 141.38(14) . . ?
O1 Cd1 O3 163.84(16) . . ?
O4 Cd1 O3 51.80(15) . . ?
N7 Cd1 C34 106.57(19) . . ?
N5 Cd1 C34 91.77(19) 1_565 . ?
N1 Cd1 C34 95.46(18) . . ?
O2 Cd1 C34 27.39(17) . . ?
O1 Cd1 C34 27.48(18) . . ?
O4 Cd1 C34 117.29(17) . . ?
O3 Cd1 C34 168.68(17) . . ?
N9 Cd2 N3 91.96(18) . 1_565 ?
N9 Cd2 N11 165.6(2) . 1_565 ?
N3 Cd2 N11 100.91(19) 1_565 1_565 ?
N9 Cd2 O7 86.57(16) . . ?
N3 Cd2 O7 147.24(17) 1_565 . ?
N11 Cd2 O7 86.03(16) 1_565 . ?
N9 Cd2 O6 93.98(17) . . ?
N3 Cd2 O6 91.94(18) 1_565 . ?
N11 Cd2 O6 91.98(18) 1_565 . ?
O7 Cd2 O6 55.61(15) . . ?
N9 Cd2 O8 94.91(17) . . ?
N3 Cd2 O8 82.83(17) 1_565 . ?
N11 Cd2 O8 80.52(18) 1_565 . ?
O7 Cd2 O8 129.92(15) . . ?
O6 Cd2 O8 169.83(17) . . ?
N9 Cd2 O9 86.22(17) . . ?
N3 Cd2 O9 132.46(18) 1_565 . ?
N11 Cd2 O9 80.39(19) 1_565 . ?
O7 Cd2 O9 80.15(16) . . ?
O6 Cd2 O9 135.60(16) . . ?
O8 Cd2 O9 50.17(15) . . ?
N9 Cd2 C38 90.68(17) . . ?
N3 Cd2 C38 119.7(2) 1_565 . ?
N11 Cd2 C38 88.48(17) 1_565 . ?
O7 Cd2 C38 27.76(18) . . ?
O6 Cd2 C38 27.85(18) . . ?
O8 Cd2 C38 156.61(17) . . ?
O9 Cd2 C38 107.81(18) . . ?
C2 C1 C6 122.1(5) . . ?
C2 C1 N2 120.1(5) . . ?
C6 C1 N2 117.8(5) . . ?
C1 C2 C3 117.8(5) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 C4 121.9(5) . . ?
C2 C3 N4 119.5(5) . . ?
C4 C3 N4 118.5(5) . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 N6 120.1(5) . . ?
C6 C5 N6 119.0(5) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 N2 106.1(5) . . ?
C8 C7 H7A 126.9 . . ?
N2 C7 H7A 126.9 . . ?
C7 C8 N1 110.2(5) . . ?
C7 C8 H8A 124.9 . . ?
N1 C8 H8A 124.9 . . ?
N1 C9 N2 111.6(5) . . ?
N1 C9 H9A 124.2 . . ?
N2 C9 H9A 124.2 . . ?
C11 C10 N4 106.6(5) . . ?
C11 C10 H10A 126.7 . . ?
N4 C10 H10A 126.7 . . ?
C10 C11 N3 109.3(5) . . ?
C10 C11 H11A 125.3 . . ?
N3 C11 H11A 125.3 . . ?
N3 C12 N4 110.9(5) . . ?
N3 C12 H12A 124.5 . . ?
N4 C12 H12A 124.5 . . ?
C14 C13 N6 106.0(6) . . ?
C14 C13 H13A 127.0 . . ?
N6 C13 H13A 127.0 . . ?
C13 C14 N5 110.2(6) . . ?
C13 C14 H14A 124.9 . . ?
N5 C14 H14A 124.9 . . ?
N5 C15 N6 112.7(5) . . ?
N5 C15 H15A 123.7 . . ?
N6 C15 H15A 123.7 . . ?
C21 C16 C17 122.2(5) . . ?
C21 C16 N8 119.3(5) . . ?
C17 C16 N8 118.5(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 H17A 121.0 . . ?
C18 C17 H17A 121.0 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 N10 119.8(5) . . ?
C17 C18 N10 118.8(5) . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C19 C20 C21 121.2(5) . . ?
C19 C20 N12 119.0(5) . . ?
C21 C20 N12 119.8(5) . . ?
C16 C21 C20 118.4(5) . . ?
C16 C21 H21A 120.8 . . ?
C20 C21 H21A 120.8 . . ?
C23 C22 N8 105.3(6) . . ?
C23 C22 H22A 127.4 . . ?
N8 C22 H22A 127.4 . . ?
C22 C23 N7 109.5(6) . . ?
C22 C23 H23A 125.3 . . ?
N7 C23 H23A 125.3 . . ?
N7 C24 N8 111.1(6) . . ?
N7 C24 H24A 124.5 . . ?
N8 C24 H24A 124.5 . . ?
C26 C25 N10 105.4(5) . . ?
C26 C25 H25A 127.3 . . ?
N10 C25 H25A 127.3 . . ?
C25 C26 N9 110.4(5) . . ?
C25 C26 H26A 124.8 . . ?
N9 C26 H26A 124.8 . . ?
N9 C27 N10 111.5(5) . . ?
N9 C27 H27A 124.2 . . ?
N10 C27 H27A 124.2 . . ?
C29 C28 N12 106.1(6) . . ?
C29 C28 H28A 127.0 . . ?
N12 C28 H28A 127.0 . . ?
C28 C29 N11 109.6(6) . . ?
C28 C29 H29A 125.2 . . ?
N11 C29 H29A 125.2 . . ?
N11 C30 N12 112.2(5) . . ?
N11 C30 H30A 123.9 . . ?
N12 C30 H30A 123.9 . . ?
C33 C31 C32 119.9(6) . . ?
C33 C31 C34 120.8(6) . . ?
C32 C31 C34 119.3(6) . . ?
C33 C32 C31 119.7(6) 5_677 . ?
C33 C32 H32A 120.2 5_677 . ?
C31 C32 H32A 120.2 . . ?
C31 C33 C32 120.5(6) . 5_677 ?
C31 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 5_677 . ?
O2 C34 O1 122.8(6) . . ?
O2 C34 C31 119.0(6) . . ?
O1 C34 C31 118.2(6) . . ?
O2 C34 Cd1 61.5(3) . . ?
O1 C34 Cd1 61.6(4) . . ?
C31 C34 Cd1 172.4(5) . . ?
C36 C35 C37 120.1(6) . . ?
C36 C35 C38 120.3(6) . . ?
C37 C35 C38 119.6(6) . . ?
C35 C36 C37 119.6(6) . 5_688 ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 5_688 . ?
C35 C37 C36 120.3(6) . 5_688 ?
C35 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 5_688 . ?
O7 C38 O6 123.8(5) . . ?
O7 C38 C35 117.7(5) . . ?
O6 C38 C35 118.5(6) . . ?
O7 C38 Cd2 60.2(3) . . ?
O6 C38 Cd2 63.6(3) . . ?
C35 C38 Cd2 177.6(5) . . ?
N15 C39 H39A 109.5 . . ?
N15 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N15 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N15 C40 H40A 109.5 . . ?
N15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 N15 120.3(8) . . ?
O11 C41 H41A 119.8 . . ?
N15 C41 H41A 119.8 . . ?
N16 C42 H42A 109.5 . . ?
N16 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N16 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N16 C43 H43A 109.5 . . ?
N16 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N16 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 N16 105.0(15) . . ?
O12 C44 H44A 127.5 . . ?
N16 C44 H44A 127.5 . . ?
N17 C45 H45A 109.5 . . ?
N17 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N17 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N17 C46 H46A 109.5 . . ?
N17 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N17 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C47 N17 125.6(8) . . ?
O13 C47 H47A 117.2 . . ?
N17 C47 H47A 117.2 . . ?
C9 N1 C8 105.1(5) . . ?
C9 N1 Cd1 128.5(4) . . ?
C8 N1 Cd1 125.9(4) . . ?
C9 N2 C7 106.9(5) . . ?
C9 N2 C1 127.7(5) . . ?
C7 N2 C1 125.4(5) . . ?
C12 N3 C11 106.0(5) . . ?
C12 N3 Cd2 124.9(4) . 1_545 ?
C11 N3 Cd2 124.8(4) . 1_545 ?
C12 N4 C10 107.0(5) . . ?
C12 N4 C3 125.6(5) . . ?
C10 N4 C3 127.0(5) . . ?
C15 N5 C14 105.0(5) . . ?
C15 N5 Cd1 127.9(4) . 1_545 ?
C14 N5 Cd1 126.3(4) . 1_545 ?
C15 N6 C13 106.1(5) . . ?
C15 N6 C5 127.8(5) . . ?
C13 N6 C5 125.7(5) . . ?
C24 N7 C23 106.8(5) . . ?
C24 N7 Cd1 125.9(5) . . ?
C23 N7 Cd1 126.2(4) . . ?
C24 N8 C22 107.4(5) . . ?
C24 N8 C16 127.6(5) . . ?
C22 N8 C16 124.9(5) . . ?
C27 N9 C26 105.8(5) . . ?
C27 N9 Cd2 130.8(4) . . ?
C26 N9 Cd2 123.3(4) . . ?
C27 N10 C25 106.9(5) . . ?
C27 N10 C18 126.8(5) . . ?
C25 N10 C18 126.3(5) . . ?
C30 N11 C29 105.8(5) . . ?
C30 N11 Cd2 129.5(4) . 1_545 ?
C29 N11 Cd2 124.4(4) . 1_545 ?
C30 N12 C28 106.3(5) . . ?
C30 N12 C20 126.8(5) . . ?
C28 N12 C20 126.8(5) . . ?
O5 N13 O3 121.1(6) . . ?
O5 N13 O4 120.9(5) . . ?
O3 N13 O4 118.0(5) . . ?
O10 N14 O9 121.4(6) . . ?
O10 N14 O8 120.7(6) . . ?
O9 N14 O8 117.8(6) . . ?
C41 N15 C40 122.4(7) . . ?
C41 N15 C39 119.5(8) . . ?
C40 N15 C39 117.4(7) . . ?
C42 N16 C44 120.6(11) . . ?
C42 N16 C43 120.4(12) . . ?
C44 N16 C43 119.0(12) . . ?
C47 N17 C46 125.2(9) . . ?
C47 N17 C45 119.9(7) . . ?
C46 N17 C45 114.9(8) . . ?
C34 O1 Cd1 90.9(4) . . ?
C34 O2 Cd1 91.1(4) . . ?
N13 O3 Cd1 93.9(3) . . ?
N13 O4 Cd1 95.9(3) . . ?
C38 O6 Cd2 88.6(4) . . ?
C38 O7 Cd2 92.0(3) . . ?
N14 O8 Cd2 96.6(3) . . ?
N14 O9 Cd2 89.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.091
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.140
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1039168'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H60 Cd2 N18 O16'
_chemical_formula_weight         1393.96

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)/n

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

_cell_length_a                   21.139(4)
_cell_length_b                   13.704(2)
_cell_length_c                   21.810(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.006(3)
_cell_angle_gamma                90.00
_cell_volume                     6042(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15844
_cell_measurement_theta_min      2.1798
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2840
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8636
_exptl_absorpt_correction_T_max  1.0000
_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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61705
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             13811
_reflns_number_gt                12114
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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. 
 C40 was refined by using the 'ISOR' restraint to make the ADP values of the
 disordered atoms more reasonable. A number of restraints were applied owing 
 to disorder in the uncoordinated DMF. The restraints used in the refinement 
 are listed as follows:
 DFIX 1.51 0.01 C45 N17 C46 N17 C47 N17
 DFIX 1.21 0.01 C47 O13
 DFIX 2.58 0.02 C45 C46 C45 C47 C46 C47
 FLAT C45 C46 C47 N17
 DFIX 1.51 0.01 C48 N18 C49 N18 C50 N18
 DFIX 1.21 0.01 C50 O14
 DFIX 2.58 0.02 C48 C49 C48 C50 C49 C50
 FLAT N18 C48 C49 C50
 because of the minor disorder in some solvent molecules, these atoms were not 
 suitable for the 'anisotropic' refinement, so they were only refined isotropically.
;

_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)+(0.1052P)²+47.3360P] 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         13811
_refine_ls_number_parameters     720
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0804
_refine_ls_wR_factor_ref         0.2204
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.078
_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
Cd1 Cd 0.601285(19) 0.22971(3) 0.916952(19) 0.02103(13) Uani 1 1 d . . .
Cd2 Cd 0.98344(2) 0.76060(3) 1.20444(2) 0.02310(13) Uani 1 1 d . . .
C1 C 0.6504(3) 0.6431(4) 0.9438(3) 0.0246(12) Uani 1 1 d . . .
C2 C 0.7175(3) 0.6391(4) 0.9743(3) 0.0252(12) Uani 1 1 d . . .
H2A H 0.7396 0.5795 0.9819 0.030 Uiso 1 1 calc R . .
C3 C 0.7515(3) 0.7265(4) 0.9933(3) 0.0252(12) Uani 1 1 d . . .
C4 C 0.7197(3) 0.8155(4) 0.9839(3) 0.0242(11) Uani 1 1 d . . .
H4A H 0.7428 0.8731 0.9975 0.029 Uiso 1 1 calc R . .
C5 C 0.6516(3) 0.8161(4) 0.9530(3) 0.0216(11) Uani 1 1 d . . .
C6 C 0.6171(3) 0.7306(4) 0.9314(3) 0.0230(11) Uani 1 1 d . . .
H6A H 0.5723 0.7324 0.9090 0.028 Uiso 1 1 calc R . .
C7 C 0.5456(4) 0.5447(6) 0.9175(6) 0.074(3) Uani 1 1 d . . .
H7A H 0.5155 0.5944 0.9174 0.089 Uiso 1 1 calc R . .
C8 C 0.5323(4) 0.4488(6) 0.9084(7) 0.080(4) Uani 1 1 d . . .
H8A H 0.4904 0.4213 0.9001 0.096 Uiso 1 1 calc R . .
C9 C 0.6358(3) 0.4629(4) 0.9271(3) 0.0292(13) Uani 1 1 d . . .
H9A H 0.6805 0.4480 0.9363 0.035 Uiso 1 1 calc R . .
C10 C 0.8663(3) 0.6609(5) 1.0116(3) 0.0324(14) Uani 1 1 d . . .
H10A H 0.8589 0.6175 0.9774 0.039 Uiso 1 1 calc R . .
C11 C 0.9241(3) 0.6767(5) 1.0576(3) 0.0309(13) Uani 1 1 d . . .
H11A H 0.9641 0.6466 1.0595 0.037 Uiso 1 1 calc R . .
C12 C 0.8525(3) 0.7695(4) 1.0807(3) 0.0256(12) Uani 1 1 d . . .
H12A H 0.8326 0.8143 1.1012 0.031 Uiso 1 1 calc R . .
C13 C 0.5512(3) 0.9173(4) 0.9433(3) 0.0283(13) Uani 1 1 d . . .
H13A H 0.5230 0.8692 0.9504 0.034 Uiso 1 1 calc R . .
C14 C 0.5375(3) 1.0135(4) 0.9316(3) 0.0288(13) Uani 1 1 d . . .
H14A H 0.4969 1.0425 0.9287 0.035 Uiso 1 1 calc R . .
C15 C 0.6386(3) 0.9956(4) 0.9320(3) 0.0232(11) Uani 1 1 d . . .
H15A H 0.6812 1.0084 0.9302 0.028 Uiso 1 1 calc R . .
C16 C 0.8338(3) 0.2592(4) 1.1310(3) 0.0235(11) Uani 1 1 d . . .
C17 C 0.8626(3) 0.3482(4) 1.1529(3) 0.0223(11) Uani 1 1 d . . .
H17A H 0.8389 0.4061 1.1427 0.027 Uiso 1 1 calc R . .
C18 C 0.9281(3) 0.3481(4) 1.1905(3) 0.0209(11) Uani 1 1 d . . .
C19 C 0.9635(3) 0.2619(4) 1.2058(3) 0.0254(12) Uani 1 1 d . . .
H19A H 1.0074 0.2627 1.2309 0.030 Uiso 1 1 calc R . .
C20 C 0.9326(3) 0.1745(4) 1.1834(3) 0.0248(12) Uani 1 1 d . . .
C21 C 0.8670(3) 0.1716(4) 1.1453(3) 0.0285(13) Uani 1 1 d . . .
H21A H 0.8463 0.1128 1.1302 0.034 Uiso 1 1 calc R . .
C22 C 0.7153(3) 0.3032(5) 1.1159(3) 0.0338(14) Uani 1 1 d . . .
H22A H 0.7197 0.3344 1.1548 0.041 Uiso 1 1 calc R . .
C23 C 0.6588(3) 0.2904(5) 1.0669(3) 0.0309(13) Uani 1 1 d . . .
H23A H 0.6169 0.3111 1.0672 0.037 Uiso 1 1 calc R . .
C24 C 0.7367(3) 0.2242(4) 1.0362(3) 0.0266(12) Uani 1 1 d . . .
H24A H 0.7593 0.1911 1.0119 0.032 Uiso 1 1 calc R . .
C25 C 1.0125(3) 0.4519(5) 1.2677(3) 0.0362(16) Uani 1 1 d . . .
H25A H 1.0357 0.4039 1.2954 0.043 Uiso 1 1 calc R . .
C26 C 1.0239(4) 0.5494(5) 1.2722(3) 0.0368(16) Uani 1 1 d . . .
H26A H 1.0567 0.5798 1.3044 0.044 Uiso 1 1 calc R . .
C27 C 0.9416(3) 0.5279(4) 1.1883(3) 0.0255(12) Uani 1 1 d . . .
H27A H 0.9068 0.5393 1.1515 0.031 Uiso 1 1 calc R . .
C28 C 1.0303(4) 0.0745(6) 1.2453(5) 0.072(3) Uani 1 1 d . . .
H28A H 1.0578 0.1243 1.2669 0.086 Uiso 1 1 calc R . .
C29 C 1.0433(4) -0.0221(6) 1.2505(5) 0.063(3) Uani 1 1 d . . .
H29A H 1.0811 -0.0508 1.2776 0.076 Uiso 1 1 calc R . .
C30 C 0.9462(3) -0.0063(4) 1.1837(3) 0.0315(14) Uani 1 1 d . . .
H30A H 0.9043 -0.0209 1.1569 0.038 Uiso 1 1 calc R . .
C31 C 1.1923(3) 0.7509(6) 1.2511(4) 0.0393(16) Uani 1 1 d . . .
C32 C 1.2242(4) 0.7551(6) 1.2048(4) 0.0399(16) Uani 1 1 d . . .
H32A H 1.1997 0.7570 1.1618 0.048 Uiso 1 1 calc R . .
C33 C 1.2944(4) 0.7566(6) 1.2221(4) 0.0413(17) Uani 1 1 d . . .
C34 C 1.3301(4) 0.7514(8) 1.2869(4) 0.057(2) Uani 1 1 d . . .
H34A H 1.3761 0.7501 1.2987 0.069 Uiso 1 1 calc R . .
C35 C 1.2981(4) 0.7482(9) 1.3336(4) 0.065(3) Uani 1 1 d . . .
H35A H 1.3226 0.7475 1.3767 0.078 Uiso 1 1 calc R . .
C36 C 1.2292(4) 0.7461(7) 1.3167(4) 0.057(2) Uani 1 1 d . . .
H36A H 1.2077 0.7416 1.3482 0.068 Uiso 1 1 calc R . .
C37 C 1.1175(3) 0.7513(5) 1.2327(4) 0.0328(14) Uani 1 1 d . . .
C38 C 1.3284(3) 0.7654(5) 1.1712(3) 0.0341(14) Uani 1 1 d . . .
C39 C 0.3452(5) 0.4373(7) 0.8920(6) 0.065(3) Uani 1 1 d . . .
H39A H 0.3256 0.4678 0.9217 0.098 Uiso 1 1 calc R . .
H39B H 0.3678 0.4856 0.8744 0.098 Uiso 1 1 calc R . .
H39C H 0.3761 0.3885 0.9140 0.098 Uiso 1 1 calc R . .
C40 C 0.3139(8) 0.3411(12) 0.7930(7) 0.118(5) Uani 1 1 d U . .
H40A H 0.2763 0.3105 0.7635 0.177 Uiso 1 1 calc R . .
H40B H 0.3458 0.2922 0.8131 0.177 Uiso 1 1 calc R . .
H40C H 0.3336 0.3862 0.7702 0.177 Uiso 1 1 calc R . .
C41 C 0.2317(5) 0.3958(7) 0.8434(5) 0.060(2) Uani 1 1 d . . .
H41A H 0.2000 0.3607 0.8129 0.072 Uiso 1 1 calc R . .
C42 C 0.3467(4) -0.0302(7) 0.9001(4) 0.053(2) Uani 1 1 d . . .
H42A H 0.3749 0.0158 0.9286 0.079 Uiso 1 1 calc R . .
H42B H 0.3733 -0.0792 0.8881 0.079 Uiso 1 1 calc R . .
H42C H 0.3179 -0.0604 0.9212 0.079 Uiso 1 1 calc R . .
C43 C 0.3404(5) 0.0476(8) 0.7958(4) 0.063(3) Uani 1 1 d . . .
H43A H 0.3085 0.0743 0.7587 0.094 Uiso 1 1 calc R . .
H43B H 0.3606 -0.0090 0.7835 0.094 Uiso 1 1 calc R . .
H43C H 0.3737 0.0955 0.8137 0.094 Uiso 1 1 calc R . .
C44 C 0.2458(4) 0.0498(6) 0.8381(5) 0.051(2) Uani 1 1 d . . .
H44A H 0.2233 0.0847 0.8017 0.061 Uiso 1 1 calc R . .
C45 C 1.4185(11) 0.476(2) 1.3928(10) 0.245(14) Uiso 1 1 d D . .
H45A H 1.4572 0.4384 1.4131 0.368 Uiso 1 1 calc R . .
H45B H 1.4316 0.5381 1.3798 0.368 Uiso 1 1 calc R . .
H45C H 1.3919 0.4420 1.3559 0.368 Uiso 1 1 calc R . .
C46 C 1.4088(11) 0.5483(19) 1.5006(10) 0.235(13) Uiso 1 1 d D . .
H46A H 1.3820 0.6043 1.5018 0.352 Uiso 1 1 calc R . .
H46B H 1.4527 0.5691 1.5023 0.352 Uiso 1 1 calc R . .
H46C H 1.4109 0.5071 1.5367 0.352 Uiso 1 1 calc R . .
C47 C 1.3094(9) 0.4551(17) 1.4236(9) 0.183(10) Uiso 1 1 d D . .
H47A H 1.2844 0.4292 1.3846 0.220 Uiso 1 1 calc R . .
C48 C 1.5453(10) 0.9137(12) 1.4591(10) 0.188(10) Uiso 1 1 d D . .
H48A H 1.5849 0.9356 1.4903 0.281 Uiso 1 1 calc R . .
H48B H 1.5076 0.9444 1.4671 0.281 Uiso 1 1 calc R . .
H48C H 1.5470 0.9308 1.4169 0.281 Uiso 1 1 calc R . .
C49 C 1.5923(10) 0.7464(14) 1.5101(10) 0.183(10) Uiso 1 1 d D . .
H49A H 1.5807 0.6785 1.5061 0.274 Uiso 1 1 calc R . .
H49B H 1.5966 0.7678 1.5530 0.274 Uiso 1 1 calc R . .
H49C H 1.6336 0.7556 1.5008 0.274 Uiso 1 1 calc R . .
C50 C 1.4795(11) 0.7558(19) 1.4191(12) 0.230(14) Uiso 1 1 d D . .
H50A H 1.4464 0.7788 1.3839 0.276 Uiso 1 1 calc R . .
N1 N 0.5897(3) 0.3969(4) 0.9132(3) 0.0331(12) Uani 1 1 d . . .
N2 N 0.6133(3) 0.5544(4) 0.9271(3) 0.0318(12) Uani 1 1 d . . .
N3 N 0.9151(2) 0.7441(4) 1.1011(3) 0.0262(10) Uani 1 1 d . . .
N4 N 0.8206(2) 0.7219(4) 1.0257(2) 0.0244(10) Uani 1 1 d . . .
N5 N 0.5916(2) 1.0617(3) 0.9246(2) 0.0230(10) Uani 1 1 d . . .
N6 N 0.6159(2) 0.9058(3) 0.9426(2) 0.0234(10) Uani 1 1 d . . .
N7 N 0.6724(2) 0.2428(4) 1.0174(2) 0.0265(11) Uani 1 1 d . . .
N8 N 0.7647(2) 0.2598(4) 1.0956(2) 0.0248(10) Uani 1 1 d . . .
N9 N 0.9797(2) 0.5965(3) 1.2220(2) 0.0240(10) Uani 1 1 d . . .
N10 N 0.9595(2) 0.4385(3) 1.2137(2) 0.0211(9) Uani 1 1 d . . .
N11 N 0.9909(3) -0.0716(4) 1.2086(3) 0.0362(14) Uani 1 1 d . . .
N12 N 0.9677(3) 0.0855(4) 1.2012(3) 0.0330(13) Uani 1 1 d . . .
N13 N 0.4657(3) 0.2253(4) 0.9221(3) 0.0278(11) Uani 1 1 d . . .
N14 N 0.9042(3) 0.8194(4) 1.2854(3) 0.0370(13) Uani 1 1 d . . .
N15 N 0.2934(4) 0.3917(6) 0.8403(4) 0.0554(19) Uani 1 1 d . . .
N16 N 0.3076(3) 0.0203(4) 0.8430(3) 0.0333(12) Uani 1 1 d . . .
N17 N 1.3791(8) 0.4924(12) 1.4395(8) 0.186(8) Uiso 1 1 d D . .
N18 N 1.5395(7) 0.8046(12) 1.4638(7) 0.156(6) Uiso 1 1 d D . .
O1 O 1.0856(3) 0.7456(4) 1.1739(3) 0.0436(12) Uani 1 1 d . . .
O2 O 1.0919(2) 0.7573(4) 1.2766(3) 0.0362(11) Uani 1 1 d . . .
O3 O 1.3906(2) 0.7685(3) 1.1877(2) 0.0294(9) Uani 1 1 d . . .
O4 O 1.2951(3) 0.7694(6) 1.1137(3) 0.063(2) Uani 1 1 d . . .
O5 O 0.5112(2) 0.2376(3) 0.9734(2) 0.0337(10) Uani 1 1 d . . .
O6 O 0.4805(2) 0.2238(3) 0.8697(2) 0.0309(10) Uani 1 1 d . . .
O7 O 0.4077(2) 0.2125(4) 0.9222(3) 0.0428(12) Uani 1 1 d . . .
O8 O 0.9604(3) 0.7874(4) 1.3130(3) 0.0473(13) Uani 1 1 d . . .
O9 O 0.8783(2) 0.7972(4) 1.2270(3) 0.0421(12) Uani 1 1 d . . .
O10 O 0.8740(4) 0.8739(5) 1.3137(3) 0.071(2) Uani 1 1 d . . .
O11 O 0.2129(3) 0.4412(4) 0.8824(3) 0.0519(14) Uani 1 1 d . . .
O12 O 0.2170(3) 0.0336(4) 0.8787(3) 0.0539(15) Uani 1 1 d . . .
O13 O 1.2926(8) 0.4655(13) 1.4707(8) 0.198(7) Uiso 1 1 d D . .
O14 O 1.489(3) 0.677(3) 1.445(3) 0.63(4) Uiso 1 1 d D . .
O1W O 1.1872(16) 0.505(3) 1.1906(16) 0.389(17) Uiso 1 1 d . . .
O2W O 1.2117(12) 0.5660(19) 1.0698(11) 0.283(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.273(5) . ?
Cd1 N1 2.303(5) . ?
Cd1 N5 2.322(5) 1_545 ?
Cd1 O3 2.339(5) 3_767 ?
Cd1 O6 2.460(5) . ?
Cd1 O4 2.471(6) 3_767 ?
Cd1 O5 2.555(5) . ?
Cd1 C38 2.753(7) 3_767 ?
Cd2 N9 2.286(5) . ?
Cd2 N3 2.304(5) . ?
Cd2 N11 2.305(5) 1_565 ?
Cd2 O2 2.372(5) . ?
Cd2 O1 2.448(5) . ?
Cd2 O9 2.463(5) . ?
Cd2 O8 2.580(6) . ?
Cd2 C37 2.722(6) . ?
C1 C6 1.377(8) . ?
C1 C2 1.382(8) . ?
C1 N2 1.433(7) . ?
C2 C3 1.396(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(8) . ?
C3 N4 1.426(7) . ?
C4 C5 1.401(8) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(8) . ?
C5 N6 1.426(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.347(12) . ?
C7 N2 1.392(10) . ?
C7 H7A 0.9300 . ?
C8 N1 1.383(10) . ?
C8 H8A 0.9300 . ?
C9 N1 1.299(8) . ?
C9 N2 1.341(8) . ?
C9 H9A 0.9300 . ?
C10 C11 1.352(9) . ?
C10 N4 1.379(8) . ?
C10 H10A 0.9300 . ?
C11 N3 1.377(8) . ?
C11 H11A 0.9300 . ?
C12 N3 1.314(8) . ?
C12 N4 1.358(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.358(8) . ?
C13 N6 1.381(8) . ?
C13 H13A 0.9300 . ?
C14 N5 1.368(8) . ?
C14 H14A 0.9300 . ?
C15 N5 1.319(7) . ?
C15 N6 1.365(7) . ?
C15 H15A 0.9300 . ?
C16 C21 1.380(8) . ?
C16 C17 1.384(8) . ?
C16 N8 1.438(7) . ?
C17 C18 1.389(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.386(8) . ?
C18 N10 1.426(7) . ?
C19 C20 1.383(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.394(8) . ?
C20 N12 1.422(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.361(8) . ?
C22 N8 1.383(8) . ?
C22 H22A 0.9300 . ?
C23 N7 1.363(8) . ?
C23 H23A 0.9300 . ?
C24 N7 1.323(8) . ?
C24 N8 1.348(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.355(9) . ?
C25 N10 1.381(7) . ?
C25 H25A 0.9300 . ?
C26 N9 1.376(7) . ?
C26 H26A 0.9300 . ?
C27 N9 1.314(7) . ?
C27 N10 1.352(7) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(11) . ?
C28 N12 1.398(9) . ?
C28 H28A 0.9300 . ?
C29 N11 1.389(10) . ?
C29 H29A 0.9300 . ?
C30 N11 1.300(8) . ?
C30 N12 1.353(8) . ?
C30 H30A 0.9300 . ?
C31 C32 1.369(11) . ?
C31 C36 1.417(11) . ?
C31 C37 1.513(9) . ?
C32 C33 1.420(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.397(11) . ?
C33 C38 1.494(10) . ?
C34 C35 1.379(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.393(12) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 O2 1.234(9) . ?
C37 O1 1.265(9) . ?
C38 O4 1.247(9) . ?
C38 O3 1.258(8) . ?
C38 Cd1 2.753(7) 3_767 ?
C39 N15 1.463(13) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N15 1.413(14) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O11 1.210(11) . ?
C41 N15 1.327(12) . ?
C41 H41A 0.9300 . ?
C42 N16 1.452(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N16 1.450(10) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 O12 1.232(11) . ?
C44 N16 1.340(10) . ?
C44 H44A 0.9300 . ?
C45 N17 1.508(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 N17 1.506(9) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 O13 1.191(9) . ?
C47 N17 1.500(9) . ?
C47 H47A 0.9300 . ?
C48 N18 1.507(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 N18 1.498(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O14 1.208(10) . ?
C50 N18 1.510(9) . ?
C50 H50A 0.9300 . ?
N5 Cd1 2.322(5) 1_565 ?
N11 Cd2 2.305(5) 1_545 ?
N13 O7 1.240(7) . ?
N13 O5 1.255(7) . ?
N13 O6 1.270(7) . ?
N14 O8 1.243(8) . ?
N14 O10 1.257(8) . ?
N14 O9 1.267(8) . ?
O3 Cd1 2.339(5) 3_767 ?
O4 Cd1 2.471(6) 3_767 ?

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
N7 Cd1 N1 89.38(19) . . ?
N7 Cd1 N5 93.22(17) . 1_545 ?
N1 Cd1 N5 168.0(2) . 1_545 ?
N7 Cd1 O3 136.32(18) . 3_767 ?
N1 Cd1 O3 89.57(19) . 3_767 ?
N5 Cd1 O3 96.53(16) 1_545 3_767 ?
N7 Cd1 O6 136.02(18) . . ?
N1 Cd1 O6 86.06(17) . . ?
N5 Cd1 O6 83.97(16) 1_545 . ?
O3 Cd1 O6 87.43(15) 3_767 . ?
N7 Cd1 O4 82.61(19) . 3_767 ?
N1 Cd1 O4 94.6(2) . 3_767 ?
N5 Cd1 O4 97.4(2) 1_545 3_767 ?
O3 Cd1 O4 53.96(16) 3_767 3_767 ?
O6 Cd1 O4 141.35(17) . 3_767 ?
N7 Cd1 O5 84.76(18) . . ?
N1 Cd1 O5 83.57(18) . . ?
N5 Cd1 O5 85.05(16) 1_545 . ?
O3 Cd1 O5 138.39(15) 3_767 . ?
O6 Cd1 O5 51.26(15) . . ?
O4 Cd1 O5 167.25(17) 3_767 . ?
N7 Cd1 C38 109.3(2) . 3_767 ?
N1 Cd1 C38 91.4(2) . 3_767 ?
N5 Cd1 C38 98.7(2) 1_545 3_767 ?
O3 Cd1 C38 27.06(17) 3_767 3_767 ?
O6 Cd1 C38 114.49(18) . 3_767 ?
O4 Cd1 C38 26.93(18) 3_767 3_767 ?
O5 Cd1 C38 165.06(18) . 3_767 ?
N9 Cd2 N3 91.40(18) . . ?
N9 Cd2 N11 168.5(2) . 1_565 ?
N3 Cd2 N11 98.8(2) . 1_565 ?
N9 Cd2 O2 86.81(17) . . ?
N3 Cd2 O2 148.75(18) . . ?
N11 Cd2 O2 87.18(18) 1_565 . ?
N9 Cd2 O1 92.25(19) . . ?
N3 Cd2 O1 94.35(19) . . ?
N11 Cd2 O1 92.2(2) 1_565 . ?
O2 Cd2 O1 54.61(18) . . ?
N9 Cd2 O9 95.15(19) . . ?
N3 Cd2 O9 82.61(18) . . ?
N11 Cd2 O9 81.0(2) 1_565 . ?
O2 Cd2 O9 128.64(17) . . ?
O1 Cd2 O9 172.06(19) . . ?
N9 Cd2 O8 87.79(18) . . ?
N3 Cd2 O8 132.75(18) . . ?
N11 Cd2 O8 81.4(2) 1_565 . ?
O2 Cd2 O8 78.39(18) . . ?
O1 Cd2 O8 132.89(18) . . ?
O9 Cd2 O8 50.52(17) . . ?
N9 Cd2 C37 90.04(18) . . ?
N3 Cd2 C37 122.0(2) . . ?
N11 Cd2 C37 89.03(19) 1_565 . ?
O2 Cd2 C37 26.9(2) . . ?
O1 Cd2 C37 27.7(2) . . ?
O9 Cd2 C37 154.8(2) . . ?
O8 Cd2 C37 105.2(2) . . ?
C6 C1 C2 121.6(5) . . ?
C6 C1 N2 118.6(5) . . ?
C2 C1 N2 119.8(5) . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 N4 119.8(5) . . ?
C2 C3 N4 118.2(5) . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 N6 118.2(5) . . ?
C4 C5 N6 120.2(5) . . ?
C1 C6 C5 118.7(5) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C8 C7 N2 106.0(7) . . ?
C8 C7 H7A 127.0 . . ?
N2 C7 H7A 127.0 . . ?
C7 C8 N1 110.6(7) . . ?
C7 C8 H8A 124.7 . . ?
N1 C8 H8A 124.7 . . ?
N1 C9 N2 114.2(6) . . ?
N1 C9 H9A 122.9 . . ?
N2 C9 H9A 122.9 . . ?
C11 C10 N4 106.1(6) . . ?
C11 C10 H10A 126.9 . . ?
N4 C10 H10A 126.9 . . ?
C10 C11 N3 110.0(6) . . ?
C10 C11 H11A 125.0 . . ?
N3 C11 H11A 125.0 . . ?
N3 C12 N4 111.3(5) . . ?
N3 C12 H12A 124.4 . . ?
N4 C12 H12A 124.4 . . ?
C14 C13 N6 105.4(5) . . ?
C14 C13 H13A 127.3 . . ?
N6 C13 H13A 127.3 . . ?
C13 C14 N5 110.5(5) . . ?
C13 C14 H14A 124.8 . . ?
N5 C14 H14A 124.8 . . ?
N5 C15 N6 110.5(5) . . ?
N5 C15 H15A 124.8 . . ?
N6 C15 H15A 124.8 . . ?
C21 C16 C17 123.0(5) . . ?
C21 C16 N8 119.7(5) . . ?
C17 C16 N8 117.1(5) . . ?
C16 C17 C18 117.7(5) . . ?
C16 C17 H17A 121.1 . . ?
C18 C17 H17A 121.1 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 N10 119.6(5) . . ?
C17 C18 N10 119.2(5) . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 N12 119.4(5) . . ?
C21 C20 N12 119.2(5) . . ?
C16 C21 C20 117.5(5) . . ?
C16 C21 H21A 121.3 . . ?
C20 C21 H21A 121.3 . . ?
C23 C22 N8 105.4(5) . . ?
C23 C22 H22A 127.3 . . ?
N8 C22 H22A 127.3 . . ?
C22 C23 N7 110.0(6) . . ?
C22 C23 H23A 125.0 . . ?
N7 C23 H23A 125.0 . . ?
N7 C24 N8 110.6(6) . . ?
N7 C24 H24A 124.7 . . ?
N8 C24 H24A 124.7 . . ?
C26 C25 N10 106.0(5) . . ?
C26 C25 H25A 127.0 . . ?
N10 C25 H25A 127.0 . . ?
C25 C26 N9 109.9(5) . . ?
C25 C26 H26A 125.0 . . ?
N9 C26 H26A 125.0 . . ?
N9 C27 N10 111.6(5) . . ?
N9 C27 H27A 124.2 . . ?
N10 C27 H27A 124.2 . . ?
C29 C28 N12 106.9(7) . . ?
C29 C28 H28A 126.5 . . ?
N12 C28 H28A 126.5 . . ?
C28 C29 N11 108.6(7) . . ?
C28 C29 H29A 125.7 . . ?
N11 C29 H29A 125.7 . . ?
N11 C30 N12 112.3(6) . . ?
N11 C30 H30A 123.9 . . ?
N12 C30 H30A 123.9 . . ?
C32 C31 C36 120.1(7) . . ?
C32 C31 C37 120.4(7) . . ?
C36 C31 C37 119.6(7) . . ?
C31 C32 C33 120.4(7) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C34 C33 C32 118.8(7) . . ?
C34 C33 C38 121.4(7) . . ?
C32 C33 C38 119.8(7) . . ?
C35 C34 C33 120.8(8) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 120.4(8) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C36 C31 119.4(8) . . ?
C35 C36 H36A 120.3 . . ?
C31 C36 H36A 120.3 . . ?
O2 C37 O1 124.5(6) . . ?
O2 C37 C31 117.1(6) . . ?
O1 C37 C31 118.4(7) . . ?
O2 C37 Cd2 60.5(3) . . ?
O1 C37 Cd2 64.0(4) . . ?
C31 C37 Cd2 176.7(5) . . ?
O4 C38 O3 121.5(6) . . ?
O4 C38 C33 119.8(6) . . ?
O3 C38 C33 118.7(6) . . ?
O4 C38 Cd1 63.8(4) . 3_767 ?
O3 C38 Cd1 57.8(3) . 3_767 ?
C33 C38 Cd1 175.2(5) . 3_767 ?
N15 C39 H39A 109.5 . . ?
N15 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N15 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N15 C40 H40A 109.5 . . ?
N15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O11 C41 N15 126.0(9) . . ?
O11 C41 H41A 117.0 . . ?
N15 C41 H41A 117.0 . . ?
N16 C42 H42A 109.5 . . ?
N16 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N16 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N16 C43 H43A 109.5 . . ?
N16 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N16 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O12 C44 N16 124.3(8) . . ?
O12 C44 H44A 117.9 . . ?
N16 C44 H44A 117.9 . . ?
N17 C45 H45A 109.5 . . ?
N17 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N17 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N17 C46 H46A 109.5 . . ?
N17 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N17 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C47 N17 106.2(16) . . ?
O13 C47 H47A 126.9 . . ?
N17 C47 H47A 126.9 . . ?
N18 C48 H48A 109.5 . . ?
N18 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N18 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N18 C49 H49A 109.5 . . ?
N18 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N18 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O14 C50 N18 96(3) . . ?
O14 C50 H50A 132.0 . . ?
N18 C50 H50A 132.1 . . ?
C9 N1 C8 103.9(6) . . ?
C9 N1 Cd1 128.3(4) . . ?
C8 N1 Cd1 126.6(5) . . ?
C9 N2 C7 105.0(6) . . ?
C9 N2 C1 128.7(5) . . ?
C7 N2 C1 125.5(6) . . ?
C12 N3 C11 105.8(5) . . ?
C12 N3 Cd2 125.9(4) . . ?
C11 N3 Cd2 124.5(4) . . ?
C12 N4 C10 106.8(5) . . ?
C12 N4 C3 126.0(5) . . ?
C10 N4 C3 126.8(5) . . ?
C15 N5 C14 106.2(5) . . ?
C15 N5 Cd1 127.6(4) . 1_565 ?
C14 N5 Cd1 125.5(4) . 1_565 ?
C15 N6 C13 107.4(5) . . ?
C15 N6 C5 127.5(5) . . ?
C13 N6 C5 125.1(5) . . ?
C24 N7 C23 106.4(5) . . ?
C24 N7 Cd1 127.8(4) . . ?
C23 N7 Cd1 124.6(4) . . ?
C24 N8 C22 107.5(5) . . ?
C24 N8 C16 127.3(5) . . ?
C22 N8 C16 125.0(5) . . ?
C27 N9 C26 105.7(5) . . ?
C27 N9 Cd2 131.0(4) . . ?
C26 N9 Cd2 123.2(4) . . ?
C27 N10 C25 106.8(5) . . ?
C27 N10 C18 126.6(5) . . ?
C25 N10 C18 126.6(5) . . ?
C30 N11 C29 106.3(6) . . ?
C30 N11 Cd2 129.6(4) . 1_545 ?
C29 N11 Cd2 123.0(5) . 1_545 ?
C30 N12 C28 105.5(5) . . ?
C30 N12 C20 127.9(5) . . ?
C28 N12 C20 126.4(5) . . ?
O7 N13 O5 121.2(6) . . ?
O7 N13 O6 120.1(6) . . ?
O5 N13 O6 118.6(5) . . ?
O8 N14 O10 121.5(7) . . ?
O8 N14 O9 118.3(6) . . ?
O10 N14 O9 120.3(7) . . ?
C41 N15 C40 125.1(11) . . ?
C41 N15 C39 117.8(8) . . ?
C40 N15 C39 116.9(10) . . ?
C44 N16 C43 121.5(7) . . ?
C44 N16 C42 120.7(7) . . ?
C43 N16 C42 117.4(7) . . ?
C47 N17 C46 120.4(12) . . ?
C47 N17 C45 119.5(12) . . ?
C46 N17 C45 120.1(12) . . ?
C49 N18 C48 121.0(12) . . ?
C49 N18 C50 121.3(12) . . ?
C48 N18 C50 117.7(12) . . ?
C37 O1 Cd2 88.3(4) . . ?
C37 O2 Cd2 92.5(4) . . ?
C38 O3 Cd1 95.2(4) . 3_767 ?
C38 O4 Cd1 89.3(4) . 3_767 ?
N13 O5 Cd1 92.8(4) . . ?
N13 O6 Cd1 96.9(3) . . ?
N14 O8 Cd2 90.8(4) . . ?
N14 O9 Cd2 95.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.184
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1039169'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cd N8 O7'
_chemical_formula_weight         767.08

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)/n

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

_cell_length_a                   11.328(4)
_cell_length_b                   24.951(7)
_cell_length_c                   13.624(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.073(4)
_cell_angle_gamma                90.00
_cell_volume                     3516(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10444
_cell_measurement_theta_min      2.1324
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_T_max  1.0000
_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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30102
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8056
_reflns_number_gt                6377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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)+(0.0857P)²+5.1007P] 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         8056
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1606
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.008
_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 0.64754(3) 0.159773(12) 0.82527(2) 0.02743(11) Uani 1 1 d . . .
C1 C 0.2751(4) 0.05539(17) 0.2747(4) 0.0347(10) Uani 1 1 d . . .
C2 C 0.1681(5) 0.07762(18) 0.1935(4) 0.0386(11) Uani 1 1 d . . .
H2A H 0.1345 0.0630 0.1247 0.046 Uiso 1 1 calc R . .
C3 C 0.1119(4) 0.12253(18) 0.2177(4) 0.0373(10) Uani 1 1 d . . .
C4 C 0.1618(4) 0.14499(19) 0.3187(4) 0.0376(11) Uani 1 1 d . . .
H4A H 0.1248 0.1757 0.3330 0.045 Uiso 1 1 calc R . .
C5 C 0.2684(4) 0.12108(17) 0.3992(3) 0.0326(9) Uani 1 1 d . . .
C6 C 0.3254(4) 0.07613(18) 0.3783(4) 0.0361(10) Uani 1 1 d . . .
H6A H 0.3960 0.0601 0.4325 0.043 Uiso 1 1 calc R . .
C7 C 0.4683(5) 0.0064(2) 0.2763(5) 0.0544(15) Uani 1 1 d . . .
H7A H 0.5325 0.0313 0.3129 0.065 Uiso 1 1 calc R . .
C8 C 0.4838(5) -0.0414(2) 0.2383(5) 0.0541(15) Uani 1 1 d . . .
H8A H 0.5625 -0.0552 0.2436 0.065 Uiso 1 1 calc R . .
C9 C 0.2823(5) -0.03404(18) 0.1990(4) 0.0374(10) Uani 1 1 d . . .
H9A H 0.1940 -0.0409 0.1728 0.045 Uiso 1 1 calc R . .
C10 C -0.0050(6) 0.2028(2) 0.1154(5) 0.0558(16) Uani 1 1 d . . .
H10A H 0.0482 0.2296 0.1584 0.067 Uiso 1 1 calc R . .
C11 C -0.1111(5) 0.2092(2) 0.0227(5) 0.0559(16) Uani 1 1 d . . .
H11A H -0.1429 0.2421 -0.0094 0.067 Uiso 1 1 calc R . .
C12 C -0.0914(4) 0.12489(19) 0.0500(4) 0.0396(11) Uani 1 1 d . . .
H12A H -0.1051 0.0881 0.0421 0.048 Uiso 1 1 calc R . .
C13 C 0.2497(5) 0.1683(2) 0.5549(4) 0.0422(11) Uani 1 1 d . . .
H13A H 0.1617 0.1760 0.5253 0.051 Uiso 1 1 calc R . .
C14 C 0.3367(5) 0.1802(2) 0.6561(4) 0.0416(11) Uani 1 1 d . . .
H14A H 0.3175 0.1973 0.7085 0.050 Uiso 1 1 calc R . .
C15 C 0.4425(4) 0.1408(2) 0.5776(4) 0.0377(10) Uani 1 1 d . . .
H15A H 0.5092 0.1256 0.5640 0.045 Uiso 1 1 calc R . .
C16 C 0.4796(4) 0.23585(18) 1.0179(4) 0.0343(10) Uani 1 1 d . . .
C17 C 0.4040(5) 0.2811(2) 0.9853(4) 0.0463(12) Uani 1 1 d . . .
H17A H 0.3900 0.2967 0.9194 0.056 Uiso 1 1 calc R . .
C18 C 0.3480(5) 0.3040(2) 1.0502(4) 0.0476(12) Uani 1 1 d . . .
H18A H 0.2999 0.3353 1.0276 0.057 Uiso 1 1 calc R . .
C19 C 0.3627(5) 0.2813(2) 1.1463(4) 0.0396(11) Uani 1 1 d . . .
C20 C 0.4656(5) 0.2099(2) 1.2836(4) 0.0523(14) Uani 1 1 d . . .
H20A H 0.4234 0.2225 1.3250 0.063 Uiso 1 1 calc R . .
C21 C 0.5479(6) 0.1676(2) 1.3198(5) 0.0592(15) Uani 1 1 d . . .
H21A H 0.5613 0.1518 1.3853 0.071 Uiso 1 1 calc R . .
C22 C 0.6116(6) 0.1480(3) 1.2604(5) 0.0609(16) Uani 1 1 d . . .
H22A H 0.6697 0.1198 1.2875 0.073 Uiso 1 1 calc R . .
C23 C 0.5909(5) 0.1691(2) 1.1628(5) 0.0478(13) Uani 1 1 d . . .
H23A H 0.6337 0.1548 1.1233 0.057 Uiso 1 1 calc R . .
C24 C 0.5040(4) 0.21305(18) 1.1202(4) 0.0357(10) Uani 1 1 d . . .
C25 C 0.4428(4) 0.2348(2) 1.1847(4) 0.0381(10) Uani 1 1 d . . .
C26 C 0.5298(4) 0.21116(19) 0.9406(4) 0.0353(10) Uani 1 1 d . . .
C27 C 0.2912(5) 0.3072(2) 1.2069(4) 0.0442(12) Uani 1 1 d . . .
C28 C 0.9427(15) -0.0727(5) 0.3509(15) 0.214(8) Uani 1 1 d . . .
H28A H 1.0311 -0.0727 0.3593 0.321 Uiso 1 1 calc R . .
H28B H 0.8891 -0.0883 0.2829 0.321 Uiso 1 1 calc R . .
H28C H 0.9354 -0.0932 0.4078 0.321 Uiso 1 1 calc R . .
C29 C 0.937(2) 0.0263(6) 0.3015(16) 0.252(11) Uani 1 1 d . . .
H29A H 0.8610 0.0396 0.2433 0.378 Uiso 1 1 calc R . .
H29B H 0.9972 0.0134 0.2739 0.378 Uiso 1 1 calc R . .
H29C H 0.9760 0.0546 0.3521 0.378 Uiso 1 1 calc R . .
C30 C 0.8321(12) -0.0095(6) 0.4162(13) 0.158(6) Uani 1 1 d . . .
H30A H 0.8159 -0.0374 0.4541 0.190 Uiso 1 1 calc R . .
C31 C -0.2962(10) -0.0840(6) 0.0090(11) 0.174(6) Uani 1 1 d . . .
H31A H -0.2810 -0.0463 0.0067 0.261 Uiso 1 1 calc R . .
H31B H -0.3493 -0.0901 0.0477 0.261 Uiso 1 1 calc R . .
H31C H -0.3394 -0.0975 -0.0629 0.261 Uiso 1 1 calc R . .
C32 C -0.1651(14) -0.1707(5) 0.0866(15) 0.199(8) Uani 1 1 d . . .
H32A H -0.0825 -0.1842 0.0943 0.299 Uiso 1 1 calc R . .
H32B H -0.2323 -0.1888 0.0283 0.299 Uiso 1 1 calc R . .
H32C H -0.1762 -0.1767 0.1519 0.299 Uiso 1 1 calc R . .
C33 C -0.0626(9) -0.0843(6) 0.0968(8) 0.114(4) Uani 1 1 d . . .
H33A H 0.0136 -0.1027 0.1358 0.136 Uiso 1 1 calc R . .
N1 N 0.3673(4) -0.06724(15) 0.1905(3) 0.0387(9) Uani 1 1 d . . .
N2 N 0.3391(4) 0.01123(14) 0.2504(3) 0.0351(8) Uani 1 1 d . . .
N3 N -0.1649(4) 0.16080(15) -0.0172(3) 0.0396(9) Uani 1 1 d . . .
N4 N 0.0078(4) 0.14856(15) 0.1329(3) 0.0387(10) Uani 1 1 d . . .
N5 N 0.4576(4) 0.16298(15) 0.6689(3) 0.0349(8) Uani 1 1 d . . .
N6 N 0.3177(4) 0.14270(15) 0.5053(3) 0.0348(8) Uani 1 1 d . . .
N7 N 0.9009(8) -0.0176(4) 0.3552(7) 0.118(3) Uani 1 1 d . . .
N8 N -0.1720(8) -0.1119(4) 0.0635(8) 0.130(3) Uani 1 1 d . . .
O1 O 0.5249(4) 0.16096(14) 0.9302(3) 0.0498(9) Uani 1 1 d . . .
O1W O 0.1630(4) 0.4343(2) 1.0417(4) 0.0792(14) Uani 1 1 d . . .
O2 O 0.5725(3) 0.24045(13) 0.8898(3) 0.0420(8) Uani 1 1 d . . .
O3 O 0.2794(5) 0.35687(18) 1.2035(4) 0.0647(11) Uani 1 1 d . . .
O4 O 0.2459(4) 0.27759(16) 1.2577(3) 0.0524(9) Uani 1 1 d . . .
O5 O 0.7929(9) 0.0355(5) 0.4191(8) 0.185(5) Uani 1 1 d . . .
O6 O -0.0535(7) -0.0347(4) 0.0799(7) 0.138(3) 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 O4 2.317(4) 4_665 ?
Cd1 N1 2.318(4) 3_656 ?
Cd1 N3 2.324(4) 1_656 ?
Cd1 N5 2.331(4) . ?
Cd1 O1 2.365(4) . ?
Cd1 O2 2.481(3) . ?
Cd1 C26 2.756(5) . ?
C1 C2 1.381(6) . ?
C1 C6 1.389(6) . ?
C1 N2 1.430(6) . ?
C2 C3 1.393(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(6) . ?
C3 N4 1.426(5) . ?
C4 C5 1.392(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.380(6) . ?
C5 N6 1.426(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.341(7) . ?
C7 N2 1.363(6) . ?
C7 H7A 0.9300 . ?
C8 N1 1.372(6) . ?
C8 H8A 0.9300 . ?
C9 N1 1.311(6) . ?
C9 N2 1.347(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.352(7) . ?
C10 N4 1.372(6) . ?
C10 H10A 0.9300 . ?
C11 N3 1.362(6) . ?
C11 H11A 0.9300 . ?
C12 N3 1.309(6) . ?
C12 N4 1.361(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.361(7) . ?
C13 N6 1.373(6) . ?
C13 H13A 0.9300 . ?
C14 N5 1.378(6) . ?
C14 H14A 0.9300 . ?
C15 N5 1.308(6) . ?
C15 N6 1.354(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(7) . ?
C16 C24 1.424(6) . ?
C16 C26 1.518(6) . ?
C17 C18 1.403(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.374(7) . ?
C18 H18A 0.9300 . ?
C19 C25 1.433(7) . ?
C19 C27 1.515(7) . ?
C20 C21 1.360(8) . ?
C20 C25 1.410(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.360(8) . ?
C22 H22A 0.9300 . ?
C23 C24 1.429(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.430(6) . ?
C26 O2 1.233(6) . ?
C26 O1 1.259(5) . ?
C27 O3 1.247(7) . ?
C27 O4 1.255(7) . ?
C28 N7 1.463(14) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N7 1.463(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O5 1.213(14) . ?
C30 N7 1.367(16) . ?
C30 H30A 0.9300 . ?
C31 N8 1.471(13) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N8 1.494(14) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O6 1.270(13) . ?
C33 N8 1.325(12) . ?
C33 H33A 0.9300 . ?
N1 Cd1 2.318(4) 3_656 ?
N3 Cd1 2.324(4) 1_454 ?
O4 Cd1 2.317(4) 4_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N1 131.53(14) 4_665 3_656 ?
O4 Cd1 N3 87.30(15) 4_665 1_656 ?
N1 Cd1 N3 95.79(14) 3_656 1_656 ?
O4 Cd1 N5 91.59(14) 4_665 . ?
N1 Cd1 N5 86.82(13) 3_656 . ?
N3 Cd1 N5 177.26(13) 1_656 . ?
O4 Cd1 O1 136.72(13) 4_665 . ?
N1 Cd1 O1 91.74(13) 3_656 . ?
N3 Cd1 O1 89.01(16) 1_656 . ?
N5 Cd1 O1 90.08(15) . . ?
O4 Cd1 O2 83.31(13) 4_665 . ?
N1 Cd1 O2 144.93(12) 3_656 . ?
N3 Cd1 O2 88.87(13) 1_656 . ?
N5 Cd1 O2 88.51(13) . . ?
O1 Cd1 O2 53.50(11) . . ?
O4 Cd1 C26 109.62(14) 4_665 . ?
N1 Cd1 C26 118.85(14) 3_656 . ?
N3 Cd1 C26 86.63(15) 1_656 . ?
N5 Cd1 C26 91.38(14) . . ?
O1 Cd1 C26 27.10(12) . . ?
O2 Cd1 C26 26.56(12) . . ?
C2 C1 C6 121.7(4) . . ?
C2 C1 N2 119.1(4) . . ?
C6 C1 N2 119.1(4) . . ?
C1 C2 C3 118.1(4) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 N4 119.4(4) . . ?
C2 C3 N4 118.8(4) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C6 C5 C4 121.0(4) . . ?
C6 C5 N6 119.6(4) . . ?
C4 C5 N6 119.5(4) . . ?
C5 C6 C1 118.7(4) . . ?
C5 C6 H6A 120.7 . . ?
C1 C6 H6A 120.7 . . ?
C8 C7 N2 105.9(5) . . ?
C8 C7 H7A 127.0 . . ?
N2 C7 H7A 127.0 . . ?
C7 C8 N1 110.4(5) . . ?
C7 C8 H8A 124.8 . . ?
N1 C8 H8A 124.8 . . ?
N1 C9 N2 111.3(4) . . ?
N1 C9 H9A 124.3 . . ?
N2 C9 H9A 124.3 . . ?
C11 C10 N4 105.7(4) . . ?
C11 C10 H10A 127.2 . . ?
N4 C10 H10A 127.2 . . ?
C10 C11 N3 110.5(4) . . ?
C10 C11 H11A 124.7 . . ?
N3 C11 H11A 124.7 . . ?
N3 C12 N4 111.0(4) . . ?
N3 C12 H12A 124.5 . . ?
N4 C12 H12A 124.5 . . ?
C14 C13 N6 106.3(4) . . ?
C14 C13 H13A 126.9 . . ?
N6 C13 H13A 126.9 . . ?
C13 C14 N5 109.4(4) . . ?
C13 C14 H14A 125.3 . . ?
N5 C14 H14A 125.3 . . ?
N5 C15 N6 111.7(4) . . ?
N5 C15 H15A 124.1 . . ?
N6 C15 H15A 124.1 . . ?
C17 C16 C24 119.4(4) . . ?
C17 C16 C26 117.9(4) . . ?
C24 C16 C26 122.6(4) . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C25 119.6(4) . . ?
C18 C19 C27 117.4(5) . . ?
C25 C19 C27 123.1(5) . . ?
C21 C20 C25 121.4(5) . . ?
C21 C20 H20A 119.3 . . ?
C25 C20 H20A 119.3 . . ?
C20 C21 C22 120.7(6) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C16 C24 C23 122.0(4) . . ?
C16 C24 C25 120.0(4) . . ?
C23 C24 C25 117.9(5) . . ?
C20 C25 C24 118.3(5) . . ?
C20 C25 C19 123.2(5) . . ?
C24 C25 C19 118.5(4) . . ?
O2 C26 O1 122.5(4) . . ?
O2 C26 C16 119.5(4) . . ?
O1 C26 C16 118.0(4) . . ?
O2 C26 Cd1 64.2(2) . . ?
O1 C26 Cd1 58.9(2) . . ?
C16 C26 Cd1 171.9(3) . . ?
O3 C27 O4 122.9(5) . . ?
O3 C27 C19 118.5(5) . . ?
O4 C27 C19 118.6(5) . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 N7 117.6(17) . . ?
O5 C30 H30A 121.2 . . ?
N7 C30 H30A 121.2 . . ?
N8 C31 H31A 109.5 . . ?
N8 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N8 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N8 C32 H32A 109.5 . . ?
N8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 N8 125.3(11) . . ?
O6 C33 H33A 117.3 . . ?
N8 C33 H33A 117.3 . . ?
C9 N1 C8 105.1(4) . . ?
C9 N1 Cd1 127.6(3) . 3_656 ?
C8 N1 Cd1 122.1(3) . 3_656 ?
C9 N2 C7 107.2(4) . . ?
C9 N2 C1 125.9(4) . . ?
C7 N2 C1 126.8(4) . . ?
C12 N3 C11 105.9(4) . . ?
C12 N3 Cd1 136.0(3) . 1_454 ?
C11 N3 Cd1 118.0(3) . 1_454 ?
C12 N4 C10 106.9(4) . . ?
C12 N4 C3 127.2(4) . . ?
C10 N4 C3 125.7(4) . . ?
C15 N5 C14 105.9(4) . . ?
C15 N5 Cd1 124.7(3) . . ?
C14 N5 Cd1 128.7(3) . . ?
C15 N6 C13 106.7(4) . . ?
C15 N6 C5 125.8(4) . . ?
C13 N6 C5 127.5(4) . . ?
C30 N7 C28 115.9(12) . . ?
C30 N7 C29 122.5(12) . . ?
C28 N7 C29 121.5(12) . . ?
C33 N8 C31 119.7(11) . . ?
C33 N8 C32 118.5(11) . . ?
C31 N8 C32 121.8(9) . . ?
C26 O1 Cd1 94.0(3) . . ?
C26 O2 Cd1 89.3(3) . . ?
C27 O4 Cd1 101.2(3) . 4_566 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1039170'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            
# Highly disordered solvents are not included.
'C69 H57.50 Cd3 N26.50 O14'
_chemical_formula_weight         1819.11

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           trigonal
_symmetry_space_group_name_H-M   P-31c

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 0.000 6.9 2.3
2 -0.004 0.498 0.000 723.6 189.6
3 0.000 0.115 0.015 6.7 1.4
4 0.000 0.000 0.250 50.1 11.2
5 -0.006 0.496 0.500 723.6 189.5
6 0.000 0.885 0.485 6.6 1.3
7 0.000 0.000 0.500 6.9 2.2
8 0.000 0.115 0.515 6.7 1.3
9 0.000 0.000 0.750 50.1 11.2
10 0.000 0.885 0.985 6.6 1.1
11 0.115 0.000 0.015 6.8 1.4
12 0.115 0.115 0.485 6.7 1.4
13 0.115 0.000 0.515 6.8 1.3
14 0.115 0.115 0.985 6.7 1.2
15 0.333 0.667 0.250 264.7 72.8
16 0.667 0.333 0.750 264.6 72.5
17 0.885 0.885 0.015 6.5 1.3
18 0.885 0.000 0.485 6.5 1.3
19 0.885 0.885 0.515 6.5 1.2
20 0.885 0.000 0.985 6.5 1.2
_platon_squeeze_details          
; 
 one disordered N,N-dimethylformamide molecule was removed from the 
 asymmetric unit by the SQUEEZE process.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   19.5639(4)
_cell_length_b                   19.5639(4)
_cell_length_c                   26.8732(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8907.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24485
_cell_measurement_theta_min      2.0820
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3652
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8369
_exptl_absorpt_correction_T_max  1.0000
_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  Saturn724HG
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55605
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.46
_reflns_number_total             6814
_reflns_number_gt                6168
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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. 
 c21 c22 n11 o4 o6 n9 o3 were refined by using the 'ISOR' restraint
 to make the ADP values of the disordered atoms more reasonable.
;

_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)+(0.0689P)²+28.4845P] 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         6814
_refine_ls_number_parameters     348
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1630
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.289930(19) 0.01014(2) 0.361439(12) 0.04446(14) Uani 1 1 d . . .
C1 C -0.0005(2) -0.0747(2) 0.37434(16) 0.0361(8) Uani 1 1 d . . .
H1A H -0.0005 -0.0777 0.3383 0.043 Uiso 1 1 calc R . .
H1B H -0.0007 -0.1209 0.3875 0.043 Uiso 1 1 calc R . .
C2 C 0.0745(2) -0.0004(2) 0.39157(16) 0.0361(8) Uani 1 1 d . . .
H2A H 0.0740 -0.0004 0.4280 0.043 Uiso 1 1 calc R . .
C3 C 0.1481(2) -0.0019(2) 0.37529(16) 0.0363(8) Uani 1 1 d . . .
C4 C 0.3817(3) 0.0885(3) 0.56840(16) 0.0490(11) Uani 1 1 d . . .
C5 C 0.4561(3) 0.0979(3) 0.56760(17) 0.0542(12) Uani 1 1 d . . .
H5A H 0.4835 0.1066 0.5379 0.065 Uiso 1 1 calc R . .
C6 C 0.4892(3) 0.0941(3) 0.61247(17) 0.0516(12) Uani 1 1 d . . .
C7 C 0.4496(3) 0.0819(4) 0.65666(18) 0.0569(13) Uani 1 1 d . . .
H7A H 0.4726 0.0796 0.6864 0.068 Uiso 1 1 calc R . .
C8 C 0.3749(3) 0.0732(3) 0.65621(17) 0.0507(12) Uani 1 1 d . A .
C9 C 0.3396(3) 0.0769(3) 0.61224(16) 0.0478(11) Uani 1 1 d . . .
H9A H 0.2898 0.0719 0.6122 0.057 Uiso 1 1 calc R . .
C10 C 0.2866(3) 0.1075(4) 0.51495(19) 0.0591(14) Uani 1 1 d . . .
H10A H 0.2671 0.1289 0.5380 0.071 Uiso 1 1 calc R . .
C11 C 0.2658(3) 0.0906(4) 0.46703(19) 0.0646(16) Uani 1 1 d . . .
H11A H 0.2283 0.0990 0.4513 0.078 Uiso 1 1 calc R . .
C12 C 0.3535(3) 0.0576(4) 0.47880(18) 0.0644(16) Uani 1 1 d . . .
H12A H 0.3887 0.0394 0.4741 0.077 Uiso 1 1 calc R . .
C13 C 0.6291(4) 0.1484(5) 0.5814(3) 0.089(2) Uani 1 1 d . . .
H13A H 0.6341 0.1885 0.5605 0.107 Uiso 1 1 calc R . .
C14 C 0.6830(4) 0.1246(5) 0.5890(3) 0.090(2) Uani 1 1 d . . .
H14A H 0.7322 0.1468 0.5738 0.108 Uiso 1 1 calc R . .
C15 C 0.5822(3) 0.0483(4) 0.6317(2) 0.0613(14) Uani 1 1 d . . .
H15A H 0.5470 0.0056 0.6510 0.074 Uiso 1 1 calc R . .
C16 C 0.2412(6) 0.0032(6) 0.7004(4) 0.051(2) Uani 0.50 1 d P A 1
H16A H 0.2082 -0.0154 0.6728 0.062 Uiso 0.50 1 calc PR A 1
C16A C 0.2820(6) 0.0912(6) 0.7117(4) 0.055(2) Uiso 0.50 1 d P A 2
H16B H 0.2680 0.1191 0.6899 0.066 Uiso 0.50 1 calc PR A 2
C17 C 0.2207(6) -0.0113(6) 0.7487(4) 0.049(2) Uani 0.50 1 d P A 1
H17A H 0.1696 -0.0418 0.7610 0.059 Uiso 0.50 1 calc PR A 1
C17A C 0.2615(6) 0.0745(6) 0.7596(4) 0.053(2) Uiso 0.50 1 d P A 2
H17B H 0.2304 0.0897 0.7773 0.064 Uiso 0.50 1 calc PR A 2
C18 C 0.3470(3) 0.0459(4) 0.74649(17) 0.0571(14) Uani 1 1 d . A .
H18A H 0.3949 0.0494 0.7545 0.069 Uiso 1 1 calc R . .
C19 C 0.6178(4) 0.3661(4) 0.3223(3) 0.0763(18) Uani 1 1 d . . .
H19A H 0.5853 0.3881 0.3209 0.092 Uiso 1 1 calc R . .
C20 C 0.5860(4) 0.2855(4) 0.3233(3) 0.0741(18) Uani 1 1 d . . .
C21 C 0.4483(6) 0.2532(7) 0.3055(5) 0.143(4) Uani 1 1 d U . .
H21A H 0.4572 0.2986 0.2889 0.172 Uiso 1 1 calc R . .
C22 C 0.3767(6) 0.1880(6) 0.3177(5) 0.139(4) Uani 1 1 d U . .
H22A H 0.3278 0.1842 0.3134 0.167 Uiso 1 1 calc R . .
C23 C 0.4642(3) 0.1610(4) 0.3380(2) 0.0639(14) Uani 1 1 d . . .
H23A H 0.4889 0.1333 0.3482 0.077 Uiso 1 1 calc R . .
N1 N 0.3072(3) 0.0593(3) 0.44402(15) 0.0626(13) Uani 1 1 d . . .
N2 N 0.3431(3) 0.0860(3) 0.52248(14) 0.0569(12) Uani 1 1 d . . .
N3 N 0.6548(2) 0.0646(3) 0.62154(15) 0.0538(11) Uani 1 1 d . . .
N4 N 0.5652(2) 0.0998(3) 0.61142(15) 0.0550(11) Uani 1 1 d . . .
N5 N 0.2944(3) 0.0303(3) 0.77921(16) 0.0595(12) Uani 1 1 d . . .
N6 N 0.3304(3) 0.0567(4) 0.70088(15) 0.0737(16) Uani 1 1 d . . .
N7 N 0.3880(3) 0.1302(3) 0.3368(2) 0.0716(14) Uani 1 1 d . . .
N8 N 0.5034(3) 0.2357(3) 0.3234(3) 0.0865(18) Uani 1 1 d . . .
N9 N 0.4754(4) -0.0491(8) 0.7500 0.103(3) Uani 1 2 d SU . .
N11 N 0.6667 0.3333 0.5428(9) 0.161(6) Uani 1 3 d SU . .
O1 O 0.20255(18) 0.05852(18) 0.35486(11) 0.0424(7) Uani 1 1 d . . .
O1W O 0.6667 0.3333 0.661(2) 0.29(2) Uiso 0.50 3 d SP . .
H1WA H 0.6667 0.3333 0.6292 0.344 Uiso 0.50 3 d SPR . .
O2 O 0.15295(18) -0.06296(18) 0.38453(11) 0.0411(7) Uani 1 1 d . . .
O3 O 0.5162(3) 0.0325(7) 0.7500 0.128(3) Uani 1 2 d SU . .
O4 O 0.4412(6) -0.0697(5) 0.7126(4) 0.192(4) Uani 1 1 d U . .
O6 O 0.5987(9) 0.2764(9) 0.5397(7) 0.306(8) Uani 1 1 d U . .


_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 2.257(4) 7_656 ?
Cd1 N7 2.264(5) . ?
Cd1 N5 2.316(4) 11 ?
Cd1 O1 2.338(3) . ?
Cd1 N1 2.375(4) . ?
Cd1 O2 2.404(3) . ?
Cd1 C3 2.691(4) . ?
C1 C2 1.530(5) 3 ?
C1 C2 1.531(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.519(6) . ?
C2 C1 1.530(5) 2 ?
C2 H2A 0.9800 . ?
C3 O1 1.255(5) . ?
C3 O2 1.270(5) . ?
C4 C5 1.374(6) . ?
C4 C9 1.389(6) . ?
C4 N2 1.434(5) . ?
C5 C6 1.389(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(7) . ?
C6 N4 1.433(6) . ?
C7 C8 1.384(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.389(6) . ?
C8 N6 1.422(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.341(7) . ?
C10 N2 1.381(6) . ?
C10 H10A 0.9300 . ?
C11 N1 1.382(7) . ?
C11 H11A 0.9300 . ?
C12 N1 1.313(6) . ?
C12 N2 1.356(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.363(10) . ?
C13 N4 1.390(8) . ?
C13 H13A 0.9300 . ?
C14 N3 1.342(9) . ?
C14 H14A 0.9300 . ?
C15 N3 1.320(6) . ?
C15 N4 1.326(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.347(14) . ?
C16 N6 1.520(11) . ?
C16 H16A 0.9300 . ?
C16A C17A 1.342(15) . ?
C16A N6 1.439(12) . ?
C16A H16B 0.9300 . ?
C17 N5 1.496(10) . ?
C17 H17A 0.9300 . ?
C17A N5 1.411(11) . ?
C17A H17B 0.9300 . ?
C18 N5 1.270(6) . ?
C18 N6 1.313(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(8) . ?
C19 C20 1.391(9) 3_665 ?
C19 H19A 0.9300 . ?
C20 C19 1.391(8) 2_655 ?
C20 N8 1.409(8) . ?
C21 N8 1.372(10) . ?
C21 C22 1.383(13) . ?
C21 H21A 0.9300 . ?
C22 N7 1.357(11) . ?
C22 H22A 0.9300 . ?
C23 N7 1.299(7) . ?
C23 N8 1.325(8) . ?
C23 H23A 0.9300 . ?
N3 Cd1 2.257(4) 7_656 ?
N5 Cd1 2.316(4) 11_556 ?
N9 O4 1.162(10) . ?
N9 O4 1.162(10) 5_656 ?
N9 O3 1.383(14) . ?
N11 O6 1.238(15) 2_655 ?
N11 O6 1.238(15) . ?
N11 O6 1.238(15) 3_665 ?
O1W H1WA 0.8500 . ?

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 N7 107.40(18) 7_656 . ?
N3 Cd1 N5 93.77(16) 7_656 11 ?
N7 Cd1 N5 90.1(2) . 11 ?
N3 Cd1 O1 164.00(14) 7_656 . ?
N7 Cd1 O1 88.29(15) . . ?
N5 Cd1 O1 89.25(13) 11 . ?
N3 Cd1 N1 93.19(15) 7_656 . ?
N7 Cd1 N1 88.7(2) . . ?
N5 Cd1 N1 172.97(16) 11 . ?
O1 Cd1 N1 83.78(13) . . ?
N3 Cd1 O2 108.34(14) 7_656 . ?
N7 Cd1 O2 143.79(16) . . ?
N5 Cd1 O2 93.14(14) 11 . ?
O1 Cd1 O2 55.75(10) . . ?
N1 Cd1 O2 83.71(14) . . ?
N3 Cd1 C3 136.23(15) 7_656 . ?
N7 Cd1 C3 115.67(16) . . ?
N5 Cd1 C3 93.57(14) 11 . ?
O1 Cd1 C3 27.77(11) . . ?
N1 Cd1 C3 80.67(13) . . ?
O2 Cd1 C3 28.15(11) . . ?
C2 C1 C2 111.5(4) 3 . ?
C2 C1 H1A 109.3 3 . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 3 . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 112.4(3) . 2 ?
C3 C2 C1 111.2(3) . . ?
C1 C2 C1 111.0(4) 2 . ?
C3 C2 H2A 107.3 . . ?
C1 C2 H2A 107.3 2 . ?
C1 C2 H2A 107.3 . . ?
O1 C3 O2 122.9(4) . . ?
O1 C3 C2 118.4(4) . . ?
O2 C3 C2 118.6(4) . . ?
O1 C3 Cd1 60.3(2) . . ?
O2 C3 Cd1 63.3(2) . . ?
C2 C3 Cd1 169.8(3) . . ?
C5 C4 C9 122.4(4) . . ?
C5 C4 N2 119.7(4) . . ?
C9 C4 N2 117.8(4) . . ?
C4 C5 C6 118.1(4) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 N4 120.3(4) . . ?
C5 C6 N4 118.2(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
C7 C8 C9 121.5(4) . . ?
C7 C8 N6 120.7(4) . . ?
C9 C8 N6 117.8(4) . . ?
C8 C9 C4 117.5(4) . . ?
C8 C9 H9A 121.3 . . ?
C4 C9 H9A 121.3 . . ?
C11 C10 N2 104.8(4) . . ?
C11 C10 H10A 127.6 . . ?
N2 C10 H10A 127.6 . . ?
C10 C11 N1 111.5(4) . . ?
C10 C11 H11A 124.3 . . ?
N1 C11 H11A 124.3 . . ?
N1 C12 N2 111.1(4) . . ?
N1 C12 H12A 124.4 . . ?
N2 C12 H12A 124.4 . . ?
C14 C13 N4 105.3(6) . . ?
C14 C13 H13A 127.3 . . ?
N4 C13 H13A 127.3 . . ?
N3 C14 C13 110.3(6) . . ?
N3 C14 H14A 124.8 . . ?
C13 C14 H14A 124.8 . . ?
N3 C15 N4 112.3(5) . . ?
N3 C15 H15A 123.8 . . ?
N4 C15 H15A 123.8 . . ?
C17 C16 N6 104.9(7) . . ?
C17 C16 H16A 127.6 . . ?
N6 C16 H16A 127.6 . . ?
C17A C16A N6 105.4(9) . . ?
C17A C16A H16B 127.3 . . ?
N6 C16A H16B 127.3 . . ?
C16 C17 N5 107.9(8) . . ?
C16 C17 H17A 126.0 . . ?
N5 C17 H17A 126.0 . . ?
C16A C17A N5 109.6(9) . . ?
C16A C17A H17B 125.2 . . ?
N5 C17A H17B 125.2 . . ?
N5 C18 N6 116.6(5) . . ?
N5 C18 H18A 121.7 . . ?
N6 C18 H18A 121.7 . . ?
C20 C19 C20 118.7(7) . 3_665 ?
C20 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 3_665 . ?
C19 C20 C19 121.2(7) . 2_655 ?
C19 C20 N8 119.8(6) . . ?
C19 C20 N8 118.9(6) 2_655 . ?
N8 C21 C22 104.3(9) . . ?
N8 C21 H21A 127.9 . . ?
C22 C21 H21A 127.9 . . ?
N7 C22 C21 110.3(8) . . ?
N7 C22 H22A 124.9 . . ?
C21 C22 H22A 124.9 . . ?
N7 C23 N8 113.7(6) . . ?
N7 C23 H23A 123.2 . . ?
N8 C23 H23A 123.2 . . ?
C12 N1 C11 104.9(4) . . ?
C12 N1 Cd1 128.0(3) . . ?
C11 N1 Cd1 127.0(3) . . ?
C12 N2 C10 107.7(4) . . ?
C12 N2 C4 125.1(4) . . ?
C10 N2 C4 127.1(4) . . ?
C15 N3 C14 105.5(5) . . ?
C15 N3 Cd1 127.4(4) . 7_656 ?
C14 N3 Cd1 125.4(4) . 7_656 ?
C15 N4 C13 106.0(5) . . ?
C15 N4 C6 125.3(5) . . ?
C13 N4 C6 127.5(5) . . ?
C18 N5 C17A 99.1(6) . . ?
C18 N5 C17 101.4(6) . . ?
C17A N5 C17 61.3(6) . . ?
C18 N5 Cd1 133.5(3) . 11_556 ?
C17A N5 Cd1 123.3(5) . 11_556 ?
C17 N5 Cd1 114.6(5) . 11_556 ?
C18 N6 C8 130.7(4) . . ?
C18 N6 C16A 99.3(6) . . ?
C8 N6 C16A 122.4(6) . . ?
C18 N6 C16 100.8(5) . . ?
C8 N6 C16 120.7(5) . . ?
C16A N6 C16 61.8(6) . . ?
C23 N7 C22 104.5(6) . . ?
C23 N7 Cd1 130.9(4) . . ?
C22 N7 Cd1 124.6(5) . . ?
C23 N8 C21 106.6(7) . . ?
C23 N8 C20 126.5(6) . . ?
C21 N8 C20 126.8(7) . . ?
O4 N9 O4 145.0(17) . 5_656 ?
O4 N9 O3 107.5(8) . . ?
O4 N9 O3 107.5(9) 5_656 . ?
O6 N11 O6 119.6(4) 2_655 . ?
O6 N11 O6 119.6(4) 2_655 3_665 ?
O6 N11 O6 119.6(4) . 3_665 ?
C3 O1 Cd1 92.0(2) . . ?
C3 O2 Cd1 88.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.105
