# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1519498'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cd N6 O7'
_chemical_formula_weight         590.82

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                   10.0930(5)
_cell_length_b                   17.1361(8)
_cell_length_c                   13.4071(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1380(10)
_cell_angle_gamma                90.00
_cell_volume                     2289.39(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6698
_cell_measurement_theta_min      0.800
_cell_measurement_theta_max      27.520

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15557
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5249
_reflns_number_gt                4296
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5249
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0858
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_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 0.183993(16) 1.053151(9) 0.749883(14) 0.03369(8) Uani 1 1 d . . .
O1 O 0.4390(2) 1.04041(11) 0.7666(2) 0.0570(6) Uani 1 1 d . . .
C19 C 0.8012(2) 1.23309(15) 0.73218(18) 0.0339(5) Uani 1 1 d . . .
H19 H 0.8812 1.2593 0.7293 0.041 Uiso 1 1 calc R . .
O5 O -0.0766(2) 1.03571(11) 0.7226(2) 0.0613(6) Uani 1 1 d . . .
O2 O 0.33280(17) 1.15163(12) 0.75736(16) 0.0543(6) Uani 1 1 d . . .
C16 C 0.5647(2) 1.15512(13) 0.74641(16) 0.0287(5) Uani 1 1 d . . .
C15 C 0.4385(2) 1.11312(15) 0.75755(18) 0.0343(5) Uani 1 1 d . . .
O4 O 0.03009(17) 1.14622(10) 0.71678(16) 0.0481(5) Uani 1 1 d . . .
C21 C 0.5691(2) 1.23601(14) 0.75110(18) 0.0327(5) Uani 1 1 d . . .
H21 H 0.4928 1.2640 0.7598 0.039 Uiso 1 1 calc R . .
C20 C 0.6870(2) 1.27525(15) 0.74278(18) 0.0349(5) Uani 1 1 d . . .
C22 C -0.0763(2) 1.10778(15) 0.72059(19) 0.0361(5) Uani 1 1 d . . .
N6 N 0.1824(2) 0.95564(12) 0.63926(18) 0.0437(5) Uani 1 1 d . . .
N2 N 0.1079(2) 0.88103(12) 0.96749(15) 0.0380(5) Uani 1 1 d . . .
N1 N 0.1774(2) 0.98047(12) 0.88680(16) 0.0395(5) Uani 1 1 d . . .
C18 C 0.7977(2) 1.15262(14) 0.72585(17) 0.0302(5) Uani 1 1 d . . .
C5 C 0.0655(2) 0.74331(14) 1.00184(16) 0.0360(6) Uani 1 1 d . . .
N4 N 0.0164(3) 0.60856(13) 1.03179(18) 0.0499(6) Uani 1 1 d . . .
C7 C -0.1526(3) 0.70595(13) 1.04453(18) 0.0360(5) Uani 1 1 d . . .
C17 C 0.6781(2) 1.11306(14) 0.73210(16) 0.0290(5) Uani 1 1 d . . .
H17 H 0.6744 1.0590 0.7267 0.035 Uiso 1 1 calc R . .
N5 N -0.2426(2) 0.64812(12) 1.06993(15) 0.0386(5) Uani 1 1 d . . .
C4 C 0.0214(3) 0.82152(14) 0.99442(18) 0.0370(6) Uani 1 1 d . . .
C3 C 0.0765(3) 0.93272(14) 0.8917(2) 0.0399(6) Uani 1 1 d . . .
H3 H -0.0053 0.9344 0.8487 0.048 Uiso 1 1 calc R . .
C9 C -0.1053(3) 0.83994(15) 1.0100(2) 0.0458(7) Uani 1 1 d . . .
H9 H -0.1343 0.8915 1.0034 0.055 Uiso 1 1 calc R . .
N3 N 0.1899(2) 0.72461(13) 0.98192(16) 0.0449(5) Uani 1 1 d . . .
C6 C -0.0222(3) 0.68481(14) 1.02678(18) 0.0368(6) Uani 1 1 d . . .
C14 C 0.2890(3) 0.91568(15) 0.6284(2) 0.0432(6) Uani 1 1 d . . .
H14 H 0.3758 0.9293 0.6573 0.052 Uiso 1 1 calc R . .
C1 C 0.2786(3) 0.95797(16) 0.9631(2) 0.0487(7) Uani 1 1 d . . .
H1 H 0.3625 0.9815 0.9778 0.058 Uiso 1 1 calc R . .
C2 C 0.2374(3) 0.89679(18) 1.0129(2) 0.0522(7) Uani 1 1 d . . .
H2 H 0.2864 0.8704 1.0672 0.063 Uiso 1 1 calc R . .
C8 C -0.1921(3) 0.78226(15) 1.0358(2) 0.0451(7) Uani 1 1 d . . .
H8 H -0.2776 0.7960 1.0471 0.054 Uiso 1 1 calc R . .
C13 C 0.0753(3) 0.91575(19) 0.5870(3) 0.0614(9) Uani 1 1 d . . .
H13 H -0.0142 0.9304 0.5826 0.074 Uiso 1 1 calc R . .
C10 C 0.2231(3) 0.65050(18) 0.9881(2) 0.0576(8) Uani 1 1 d . . .
H10 H 0.3072 0.6358 0.9747 0.069 Uiso 1 1 calc R . .
C11 C 0.1374(3) 0.59312(19) 1.0140(3) 0.0615(8) Uani 1 1 d . . .
H11 H 0.1672 0.5417 1.0189 0.074 Uiso 1 1 calc R . .
C12 C 0.1194(3) 0.85214(18) 0.5428(2) 0.0587(8) Uani 1 1 d . . .
H12 H 0.0675 0.8159 0.5023 0.070 Uiso 1 1 calc R . .
O2W O 0.9085(3) 0.40776(16) 0.6729(2) 0.0744(8) Uani 1 1 d . . .
O3 O 0.68738(17) 1.35447(11) 0.74770(16) 0.0522(6) Uani 1 1 d . . .
H3A H 0.7552 1.3714 0.7287 0.078 Uiso 1 1 calc R . .
O1W O 0.0860(4) 0.28894(17) 0.6339(4) 0.1294(17) Uani 1 1 d . . .
H2WA H 0.935(4) 0.449(2) 0.676(3) 0.068(12) Uiso 1 1 d . . .
H1WB H 0.087(5) 0.247(3) 0.669(4) 0.136(19) Uiso 1 1 d . . .
H1WA H 0.144(4) 0.285(2) 0.601(3) 0.087(14) Uiso 1 1 d . . .
H2WB H 0.960(5) 0.377(3) 0.653(4) 0.13(2) 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 O4 2.2214(17) . ?
Cd1 N1 2.228(2) . ?
Cd1 N6 2.233(2) . ?
Cd1 O2 2.2508(19) . ?
Cd1 O1 2.558(2) . ?
Cd1 O5 2.614(2) . ?
Cd1 C15 2.754(2) . ?
Cd1 C22 2.758(2) . ?
O1 C15 1.252(3) . ?
C19 C18 1.382(3) . ?
C19 C20 1.386(3) . ?
O5 C22 1.235(3) . ?
O2 C15 1.254(3) . ?
C16 C21 1.388(3) . ?
C16 C17 1.392(3) . ?
C16 C15 1.491(3) . ?
O4 C22 1.268(3) . ?
C21 C20 1.387(3) . ?
C20 O3 1.359(3) . ?
C22 C18 1.497(3) 1_455 ?
N6 C14 1.302(3) . ?
N6 C13 1.374(4) . ?
N2 C3 1.347(3) . ?
N2 C2 1.378(3) . ?
N2 C4 1.425(3) . ?
N1 C3 1.316(3) . ?
N1 C1 1.381(4) . ?
C18 C17 1.398(3) . ?
C18 C22 1.497(3) 1_655 ?
C5 N3 1.363(3) . ?
C5 C4 1.410(3) . ?
C5 C6 1.412(3) . ?
N4 C11 1.307(4) . ?
N4 C6 1.362(3) . ?
C7 C8 1.367(3) . ?
C7 C6 1.421(3) . ?
C7 N5 1.422(3) . ?
N5 C14 1.354(3) 4_576 ?
N5 C12 1.382(3) 4_576 ?
C4 C9 1.365(4) . ?
C9 C8 1.401(4) . ?
N3 C10 1.313(4) . ?
C14 N5 1.354(3) 4_675 ?
C1 C2 1.344(4) . ?
C13 C12 1.350(4) . ?
C10 C11 1.390(4) . ?
C12 N5 1.382(3) 4_675 ?

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 117.05(8) . . ?
O4 Cd1 N6 118.27(8) . . ?
N1 Cd1 N6 97.52(8) . . ?
O4 Cd1 O2 84.90(7) . . ?
N1 Cd1 O2 119.30(8) . . ?
N6 Cd1 O2 121.68(8) . . ?
O4 Cd1 O1 137.81(6) . . ?
N1 Cd1 O1 92.36(8) . . ?
N6 Cd1 O1 84.00(8) . . ?
O2 Cd1 O1 53.48(6) . . ?
O4 Cd1 O5 52.99(6) . . ?
N1 Cd1 O5 83.72(8) . . ?
N6 Cd1 O5 85.44(8) . . ?
O2 Cd1 O5 137.84(6) . . ?
O1 Cd1 O5 168.15(7) . . ?
O4 Cd1 C15 110.98(7) . . ?
N1 Cd1 C15 109.12(8) . . ?
N6 Cd1 C15 102.27(8) . . ?
O2 Cd1 C15 26.68(7) . . ?
O1 Cd1 C15 26.94(6) . . ?
O5 Cd1 C15 163.68(7) . . ?
O4 Cd1 C22 26.84(7) . . ?
N1 Cd1 C22 98.91(7) . . ?
N6 Cd1 C22 104.67(8) . . ?
O2 Cd1 C22 111.45(7) . . ?
O1 Cd1 C22 164.65(7) . . ?
O5 Cd1 C22 26.41(6) . . ?
C15 Cd1 C22 137.79(8) . . ?
C15 O1 Cd1 85.29(15) . . ?
C18 C19 C20 120.9(2) . . ?
C22 O5 Cd1 83.29(16) . . ?
C15 O2 Cd1 99.62(15) . . ?
C21 C16 C17 120.2(2) . . ?
C21 C16 C15 120.0(2) . . ?
C17 C16 C15 119.9(2) . . ?
O1 C15 O2 121.0(2) . . ?
O1 C15 C16 120.0(2) . . ?
O2 C15 C16 119.1(2) . . ?
O1 C15 Cd1 67.77(14) . . ?
O2 C15 Cd1 53.70(12) . . ?
C16 C15 Cd1 169.47(17) . . ?
C22 O4 Cd1 100.88(15) . . ?
C20 C21 C16 120.2(2) . . ?
O3 C20 C19 122.0(2) . . ?
O3 C20 C21 118.4(2) . . ?
C19 C20 C21 119.6(2) . . ?
O5 C22 O4 121.7(2) . . ?
O5 C22 C18 120.5(2) . 1_455 ?
O4 C22 C18 117.8(2) . 1_455 ?
O5 C22 Cd1 70.30(15) . . ?
O4 C22 Cd1 52.29(12) . . ?
C18 C22 Cd1 164.73(18) 1_455 . ?
C14 N6 C13 106.2(2) . . ?
C14 N6 Cd1 123.26(18) . . ?
C13 N6 Cd1 129.32(19) . . ?
C3 N2 C2 107.3(2) . . ?
C3 N2 C4 125.6(2) . . ?
C2 N2 C4 127.2(2) . . ?
C3 N1 C1 106.0(2) . . ?
C3 N1 Cd1 120.89(18) . . ?
C1 N1 Cd1 130.64(18) . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 C22 120.1(2) . 1_655 ?
C17 C18 C22 120.1(2) . 1_655 ?
N3 C5 C4 120.0(2) . . ?
N3 C5 C6 120.7(2) . . ?
C4 C5 C6 119.3(2) . . ?
C11 N4 C6 116.9(3) . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 N5 119.9(2) . . ?
C6 C7 N5 120.4(2) . . ?
C16 C17 C18 119.6(2) . . ?
C14 N5 C12 106.5(2) 4_576 4_576 ?
C14 N5 C7 126.9(2) 4_576 . ?
C12 N5 C7 126.5(2) 4_576 . ?
C9 C4 C5 120.1(2) . . ?
C9 C4 N2 119.9(2) . . ?
C5 C4 N2 119.9(2) . . ?
N1 C3 N2 110.8(2) . . ?
C4 C9 C8 120.9(2) . . ?
C10 N3 C5 116.7(2) . . ?
N4 C6 C5 120.5(2) . . ?
N4 C6 C7 120.1(2) . . ?
C5 C6 C7 119.4(2) . . ?
N6 C14 N5 111.5(2) . 4_675 ?
C2 C1 N1 109.5(2) . . ?
C1 C2 N2 106.3(3) . . ?
C7 C8 C9 120.7(3) . . ?
C12 C13 N6 109.8(3) . . ?
N3 C10 C11 122.5(3) . . ?
N4 C11 C10 122.6(3) . . ?
C13 C12 N5 106.0(2) . 4_675 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WB O1W 0.81(5) 2.02(5) 2.815(4) 166(5) 1_655
O1W H1WA N3 0.80(4) 2.38(4) 3.139(4) 159(4) 2_546
O1W H1WB O4 0.85(5) 1.96(5) 2.781(4) 160(5) 1_545
O2W H2WA O1 0.76(4) 2.08(4) 2.792(3) 156(4) 2_646
O3 H3A O2W 0.82 1.93 2.745(3) 175.2 1_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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 1519499'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cd N14 O0'
_chemical_formula_weight         765.09

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.6457(19)
_cell_length_b                   8.2556(6)
_cell_length_c                   19.9665(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.7710(10)
_cell_angle_gamma                90.00
_cell_volume                     3211.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3630
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      1.583
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10749
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.57
_reflns_number_total             3716
_reflns_number_gt                2793
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3716
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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
C1 C 0.12968(12) 1.0620(3) 0.49362(15) 0.0306(5) Uani 1 1 d . . .
H1 H 0.1529 0.9736 0.5291 0.037 Uiso 1 1 calc R . .
C2 C 0.10208(12) 1.2635(3) 0.40664(16) 0.0332(6) Uani 1 1 d . . .
H2 H 0.1016 1.3382 0.3714 0.040 Uiso 1 1 calc R . .
C3 C 0.05727(12) 1.2538(3) 0.42416(16) 0.0337(6) Uani 1 1 d . . .
H3 H 0.0203 1.3234 0.4027 0.040 Uiso 1 1 calc R . .
C4 C 0.20244(11) 1.0886(3) 0.44795(14) 0.0240(5) Uani 1 1 d . . .
C5 C 0.25689(11) 0.9925(3) 0.51305(14) 0.0227(5) Uani 1 1 d . . .
C6 C 0.30426(11) 0.9229(3) 0.50271(13) 0.0230(5) Uani 1 1 d . . .
C7 C 0.29741(12) 0.9535(3) 0.42861(14) 0.0252(5) Uani 1 1 d . . .
C8 C 0.24704(12) 1.0580(3) 0.36935(15) 0.0289(5) Uani 1 1 d . . .
H8 H 0.2444 1.0857 0.3223 0.035 Uiso 1 1 calc R . .
C9 C 0.19948(12) 1.1236(3) 0.37857(14) 0.0292(5) Uani 1 1 d . . .
H9 H 0.1653 1.1921 0.3369 0.035 Uiso 1 1 calc R . .
C10 C 0.40246(12) 0.8045(3) 0.47131(15) 0.0301(6) Uani 1 1 d . . .
H10 H 0.4274 0.8170 0.5295 0.036 Uiso 1 1 calc R . .
C11 C 0.37243(13) 0.7332(3) 0.35018(15) 0.0393(7) Uani 1 1 d . . .
H11 H 0.3731 0.6854 0.3085 0.047 Uiso 1 1 calc R . .
C12 C 0.32089(13) 0.8241(3) 0.33543(14) 0.0378(7) Uani 1 1 d . . .
H12 H 0.2804 0.8508 0.2828 0.045 Uiso 1 1 calc R . .
C13 C 0.33104(11) 0.8562(3) 0.62158(13) 0.0254(5) Uani 1 1 d . . .
C14 C 0.36901(12) 0.7816(3) 0.70606(14) 0.0264(5) Uani 1 1 d . . .
C15 C 0.35453(14) 0.8156(3) 0.76101(16) 0.0415(7) Uani 1 1 d . . .
H15 H 0.3199 0.8888 0.7455 0.050 Uiso 1 1 calc R . .
C16 C 0.39146(15) 0.7410(4) 0.83917(16) 0.0448(7) Uani 1 1 d . . .
H16 H 0.3808 0.7665 0.8753 0.054 Uiso 1 1 calc R . .
C17 C 0.45533(13) 0.6013(4) 0.81246(16) 0.0402(7) Uani 1 1 d . . .
H17 H 0.4900 0.5273 0.8294 0.048 Uiso 1 1 calc R . .
C18 C 0.42105(13) 0.6707(3) 0.73309(15) 0.0387(7) Uani 1 1 d . . .
H18 H 0.4327 0.6432 0.6982 0.046 Uiso 1 1 calc R . .
Cd1 Cd 0.0000 1.0000 0.5000 0.02472(9) Uani 1 2 d S . .
N1 N 0.07389(9) 1.1268(3) 0.47803(12) 0.0292(5) Uani 1 1 d . . .
N2 N 0.14881(9) 1.1400(2) 0.45172(11) 0.0255(4) Uani 1 1 d . . .
N3 N 0.33964(9) 0.8703(2) 0.41320(11) 0.0267(4) Uani 1 1 d . . .
N4 N 0.42381(10) 0.7210(3) 0.43556(12) 0.0326(5) Uani 1 1 d . . .
N5 N 0.27503(10) 0.9480(2) 0.59042(12) 0.0260(4) Uani 1 1 d . . .
N6 N 0.35168(9) 0.8338(2) 0.57318(11) 0.0259(4) Uani 1 1 d . . .
N7 N 0.44168(10) 0.6341(3) 0.86587(12) 0.0330(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.323(3) . ?
C1 N2 1.349(3) . ?
C2 C3 1.350(3) . ?
C2 N2 1.381(3) . ?
C3 N1 1.373(3) . ?
C4 C9 1.372(3) . ?
C4 C5 1.408(3) . ?
C4 N2 1.433(3) . ?
C5 N5 1.369(3) . ?
C5 C6 1.425(3) . ?
C6 N6 1.368(3) . ?
C6 C7 1.406(3) . ?
C7 C8 1.373(3) . ?
C7 N3 1.429(3) . ?
C8 C9 1.402(3) . ?
C10 N4 1.312(3) . ?
C10 N3 1.356(3) . ?
C11 C12 1.344(3) . ?
C11 N4 1.369(3) . ?
C12 N3 1.375(3) . ?
C13 N5 1.348(3) . ?
C13 N6 1.352(3) . ?
C13 C14 1.472(3) . ?
C14 C15 1.375(3) . ?
C14 C18 1.388(3) . ?
C15 C16 1.380(3) . ?
C16 N7 1.337(3) . ?
C17 N7 1.328(3) . ?
C17 C18 1.383(3) . ?
Cd1 N4 2.356(2) 3_455 ?
Cd1 N4 2.356(2) 7_566 ?
Cd1 N1 2.363(2) . ?
Cd1 N1 2.363(2) 5_576 ?
Cd1 N7 2.3976(19) 8_465 ?
Cd1 N7 2.3976(19) 4_556 ?
N4 Cd1 2.356(2) 3_545 ?
N7 Cd1 2.3976(19) 4_546 ?

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
N1 C1 N2 111.6(2) . . ?
C3 C2 N2 106.0(2) . . ?
C2 C3 N1 110.5(2) . . ?
C9 C4 C5 118.8(2) . . ?
C9 C4 N2 120.7(2) . . ?
C5 C4 N2 120.4(2) . . ?
N5 C5 C4 131.3(2) . . ?
N5 C5 C6 108.97(19) . . ?
C4 C5 C6 119.7(2) . . ?
N6 C6 C7 130.9(2) . . ?
N6 C6 C5 109.10(19) . . ?
C7 C6 C5 119.9(2) . . ?
C8 C7 C6 118.8(2) . . ?
C8 C7 N3 120.7(2) . . ?
C6 C7 N3 120.4(2) . . ?
C7 C8 C9 121.1(2) . . ?
C4 C9 C8 121.3(2) . . ?
N4 C10 N3 111.9(2) . . ?
C12 C11 N4 110.1(2) . . ?
C11 C12 N3 106.8(2) . . ?
N5 C13 N6 118.30(19) . . ?
N5 C13 C14 121.1(2) . . ?
N6 C13 C14 120.6(2) . . ?
C15 C14 C18 117.0(2) . . ?
C15 C14 C13 122.4(2) . . ?
C18 C14 C13 120.6(2) . . ?
C14 C15 C16 119.8(2) . . ?
N7 C16 C15 123.7(2) . . ?
N7 C17 C18 124.0(2) . . ?
C17 C18 C14 119.3(2) . . ?
N4 Cd1 N4 180.000(1) 3_455 7_566 ?
N4 Cd1 N1 90.15(7) 3_455 . ?
N4 Cd1 N1 89.85(7) 7_566 . ?
N4 Cd1 N1 89.85(7) 3_455 5_576 ?
N4 Cd1 N1 90.15(7) 7_566 5_576 ?
N1 Cd1 N1 180.00(5) . 5_576 ?
N4 Cd1 N7 90.89(7) 3_455 8_465 ?
N4 Cd1 N7 89.11(7) 7_566 8_465 ?
N1 Cd1 N7 90.00(7) . 8_465 ?
N1 Cd1 N7 90.00(7) 5_576 8_465 ?
N4 Cd1 N7 89.11(7) 3_455 4_556 ?
N4 Cd1 N7 90.89(7) 7_566 4_556 ?
N1 Cd1 N7 90.00(7) . 4_556 ?
N1 Cd1 N7 90.00(7) 5_576 4_556 ?
N7 Cd1 N7 180.000(1) 8_465 4_556 ?
C1 N1 C3 105.2(2) . . ?
C1 N1 Cd1 125.82(17) . . ?
C3 N1 Cd1 126.14(16) . . ?
C1 N2 C2 106.7(2) . . ?
C1 N2 C4 125.1(2) . . ?
C2 N2 C4 127.7(2) . . ?
C10 N3 C12 105.85(19) . . ?
C10 N3 C7 127.52(18) . . ?
C12 N3 C7 126.22(19) . . ?
C10 N4 C11 105.4(2) . . ?
C10 N4 Cd1 124.10(16) . 3_545 ?
C11 N4 Cd1 123.82(17) . 3_545 ?
C13 N5 C5 101.89(18) . . ?
C13 N6 C6 101.74(18) . . ?
C17 N7 C16 116.3(2) . . ?
C17 N7 Cd1 121.99(17) . 4_546 ?
C16 N7 Cd1 121.70(16) . 4_546 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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 1519501'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H19 Cd N7 O5'
_chemical_formula_weight         645.90

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


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.2028(13)
_cell_length_b                   10.2892(12)
_cell_length_c                   13.5433(19)
_cell_angle_alpha                75.854(4)
_cell_angle_beta                 84.319(4)
_cell_angle_gamma                88.523(3)
_cell_volume                     1371.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4208
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.670

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.564
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_process_details   '(North et al., 1968)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11930
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.67
_reflns_number_total             6304
_reflns_number_gt                4582
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0898P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6304
_refine_ls_number_parameters     382
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.046
_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
C1 C 0.2518(5) 0.0120(5) 0.5639(4) 0.0435(12) Uani 1 1 d . . .
H1 H 0.1905 0.0800 0.5658 0.052 Uiso 1 1 calc R . .
C2 C 0.4030(5) -0.1400(5) 0.6089(4) 0.0463(12) Uani 1 1 d . . .
H2 H 0.4641 -0.1958 0.6452 0.056 Uiso 1 1 calc R . .
C3 C 0.3714(5) -0.1357(5) 0.5129(4) 0.0445(12) Uani 1 1 d . . .
H3 H 0.4087 -0.1896 0.4716 0.053 Uiso 1 1 calc R . .
C4 C 0.3199(5) -0.0128(5) 0.7388(4) 0.0411(11) Uani 1 1 d . . .
C5 C 0.4105(6) 0.0763(5) 0.7564(4) 0.0485(13) Uani 1 1 d . . .
H5 H 0.4720 0.1186 0.7038 0.058 Uiso 1 1 calc R . .
C6 C 0.2318(5) -0.0732(5) 0.8196(4) 0.0382(11) Uani 1 1 d . . .
C7 C 0.2310(5) -0.0500(5) 0.9179(4) 0.0378(10) Uani 1 1 d . . .
C8 C 0.0751(5) -0.1914(5) 0.9271(4) 0.0406(11) Uani 1 1 d . . .
C9 C -0.0325(6) -0.2873(5) 0.9640(4) 0.0492(13) Uani 1 1 d . . .
C10 C -0.0965(6) -0.2986(6) 1.0626(5) 0.0606(16) Uani 1 1 d . . .
H10 H -0.0734 -0.2426 1.1025 0.073 Uiso 1 1 calc R . .
C11 C -0.1943(7) -0.3938(7) 1.0999(6) 0.0714(18) Uani 1 1 d . . .
H11 H -0.2346 -0.4024 1.1658 0.086 Uiso 1 1 calc R . .
C12 C -0.2335(6) -0.4759(6) 1.0419(6) 0.0678(18) Uani 1 1 d . . .
C13 C -0.1737(7) -0.4648(6) 0.9480(6) 0.069(2) Uani 1 1 d . . .
H13 H -0.1997 -0.5205 0.9087 0.083 Uiso 1 1 calc R . .
C14 C -0.0714(6) -0.3702(5) 0.9063(5) 0.0557(15) Uani 1 1 d . . .
H14 H -0.0312 -0.3643 0.8407 0.067 Uiso 1 1 calc R . .
C15 C -0.3406(9) -0.5818(10) 1.0722(10) 0.130(4) Uani 1 1 d U . .
H15 H -0.3622 -0.6314 1.0271 0.156 Uiso 1 1 calc R . .
C16 C 0.4085(5) 0.1019(5) -0.1465(4) 0.0473(13) Uani 1 1 d . . .
H16 H 0.4692 0.1621 -0.1362 0.057 Uiso 1 1 calc R . .
C17 C 0.3211(5) 0.0422(5) -0.0662(4) 0.0384(11) Uani 1 1 d . . .
C18 C 0.2545(5) 0.0111(5) 0.1198(4) 0.0443(12) Uani 1 1 d . . .
H18 H 0.1999 -0.0624 0.1278 0.053 Uiso 1 1 calc R . .
C19 C 0.3943(6) 0.1727(5) 0.0524(4) 0.0496(13) Uani 1 1 d . . .
H19 H 0.4528 0.2311 0.0066 0.060 Uiso 1 1 calc R . .
C20 C 0.3613(6) 0.1717(5) 0.1516(4) 0.0471(13) Uani 1 1 d . . .
H20 H 0.3933 0.2303 0.1861 0.057 Uiso 1 1 calc R . .
C21 C 0.0721(6) 0.2672(4) 0.3592(4) 0.0415(12) Uani 1 1 d . . .
C22 C 0.0018(5) 0.3965(4) 0.3629(4) 0.0389(11) Uani 1 1 d . . .
C23 C -0.1354(6) 0.4005(5) 0.3735(5) 0.0513(14) Uani 1 1 d . . .
H23 H -0.1828 0.3229 0.3782 0.062 Uiso 1 1 calc R . .
C24 C -0.2010(6) 0.5162(5) 0.3772(5) 0.0569(15) Uani 1 1 d . . .
C25 C -0.1286(6) 0.6333(5) 0.3682(5) 0.0564(15) Uani 1 1 d . . .
H25 H -0.1727 0.7131 0.3697 0.068 Uiso 1 1 calc R . .
C26 C 0.0066(5) 0.6312(5) 0.3571(4) 0.0423(12) Uani 1 1 d . . .
C27 C 0.0726(5) 0.5121(4) 0.3556(4) 0.0401(11) Uani 1 1 d . . .
H27 H 0.1642 0.5099 0.3496 0.048 Uiso 1 1 calc R . .
C28 C 0.0818(6) 0.7588(5) 0.3483(4) 0.0480(13) Uani 1 1 d . . .
Cd1 Cd 0.16784(4) 0.01367(3) 0.34936(3) 0.03955(15) Uani 1 1 d . . .
N1 N 0.2781(4) -0.0419(4) 0.4863(3) 0.0393(9) Uani 1 1 d . . .
N2 N 0.3249(4) -0.0436(4) 0.6408(3) 0.0393(9) Uani 1 1 d . . .
N3 N 0.1302(4) -0.1630(4) 0.8278(3) 0.0432(10) Uani 1 1 d . . .
N4 N 0.1329(4) -0.1258(4) 0.9835(3) 0.0434(10) Uani 1 1 d . . .
N5 N 0.3246(4) 0.0705(4) 0.0318(3) 0.0392(9) Uani 1 1 d . . .
N6 N 0.2729(5) 0.0700(4) 0.1935(3) 0.0453(10) Uani 1 1 d . . .
N7 N -0.3411(7) 0.5220(7) 0.3903(7) 0.0913(19) Uani 1 1 d DU . .
O1 O 0.0038(4) 0.1735(3) 0.3442(3) 0.0466(9) Uani 1 1 d . . .
O2 O 0.1913(4) 0.2533(3) 0.3698(3) 0.0538(10) Uani 1 1 d . . .
O3 O 0.2024(4) 0.7629(4) 0.3315(4) 0.0621(11) Uani 1 1 d . . .
O4 O 0.0143(4) 0.8612(3) 0.3590(4) 0.0666(12) Uani 1 1 d . . .
O5 O -0.3979(9) -0.5993(9) 1.1589(8) 0.175(4) Uani 1 1 d U . .
H7A H -0.382(6) 0.597(4) 0.387(6) 0.09(3) Uiso 1 1 d D . .
H7B H -0.384(5) 0.452(4) 0.385(5) 0.058(18) Uiso 1 1 d D . .
H3A H 0.093(5) -0.193(5) 0.782(4) 0.046(15) 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
C1 N1 1.306(6) . ?
C1 N2 1.344(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(7) . ?
C2 N2 1.381(6) . ?
C2 H2 0.9300 . ?
C3 N1 1.348(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(7) . ?
C4 C5 1.395(7) . ?
C4 N2 1.433(6) . ?
C5 C16 1.402(7) 1_556 ?
C5 H5 0.9300 . ?
C6 N3 1.384(6) . ?
C6 C7 1.409(6) . ?
C7 N4 1.387(6) . ?
C7 C17 1.405(6) 1_556 ?
C8 N4 1.323(6) . ?
C8 N3 1.369(7) . ?
C8 C9 1.461(7) . ?
C9 C14 1.378(8) . ?
C9 C10 1.407(9) . ?
C10 C11 1.385(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.335(10) . ?
C12 C15 1.518(11) . ?
C13 C14 1.422(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.233(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(7) . ?
C16 C5 1.402(7) 1_554 ?
C16 H16 0.9300 . ?
C17 C7 1.405(6) 1_554 ?
C17 N5 1.430(6) . ?
C18 N6 1.317(6) . ?
C18 N5 1.343(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.351(8) . ?
C19 N5 1.383(6) . ?
C19 H19 0.9300 . ?
C20 N6 1.374(6) . ?
C20 H20 0.9300 . ?
C21 O2 1.239(6) . ?
C21 O1 1.270(5) . ?
C21 C22 1.505(6) . ?
C22 C27 1.386(6) . ?
C22 C23 1.394(8) . ?
C23 C24 1.359(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.403(7) . ?
C24 N7 1.424(9) . ?
C25 C26 1.373(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(7) . ?
C26 C28 1.510(6) . ?
C27 H27 0.9300 . ?
C28 O3 1.229(7) . ?
C28 O4 1.275(6) . ?
Cd1 N1 2.212(4) . ?
Cd1 O4 2.218(4) 1_545 ?
Cd1 N6 2.220(4) . ?
Cd1 O1 2.310(4) . ?
Cd1 O2 2.567(3) . ?
N3 H3A 0.88(5) . ?
N7 H7A 0.866(10) . ?
N7 H7B 0.873(10) . ?
O4 Cd1 2.218(4) 1_565 ?

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
N1 C1 N2 111.3(5) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C3 C2 N2 105.2(5) . . ?
C3 C2 H2 127.4 . . ?
N2 C2 H2 127.4 . . ?
N1 C3 C2 110.2(5) . . ?
N1 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
C6 C4 C5 117.6(5) . . ?
C6 C4 N2 122.3(4) . . ?
C5 C4 N2 120.1(5) . . ?
C4 C5 C16 119.8(5) . 1_556 ?
C4 C5 H5 120.1 . . ?
C16 C5 H5 120.1 1_556 . ?
C4 C6 N3 132.2(4) . . ?
C4 C6 C7 122.9(4) . . ?
N3 C6 C7 104.9(4) . . ?
N4 C7 C17 131.3(4) . 1_556 ?
N4 C7 C6 109.8(4) . . ?
C17 C7 C6 118.8(4) 1_556 . ?
N4 C8 N3 112.3(4) . . ?
N4 C8 C9 125.5(5) . . ?
N3 C8 C9 122.2(5) . . ?
C14 C9 C10 118.5(5) . . ?
C14 C9 C8 122.1(5) . . ?
C10 C9 C8 119.3(5) . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 C15 113.9(8) . . ?
C11 C12 C15 127.2(9) . . ?
C12 C13 C14 121.8(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.5(6) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O5 C15 C12 117.2(13) . . ?
O5 C15 H15 121.4 . . ?
C12 C15 H15 121.4 . . ?
C17 C16 C5 122.7(5) . 1_554 ?
C17 C16 H16 118.6 . . ?
C5 C16 H16 118.6 1_554 . ?
C16 C17 C7 118.2(4) . 1_554 ?
C16 C17 N5 120.4(4) . . ?
C7 C17 N5 121.4(4) 1_554 . ?
N6 C18 N5 111.6(4) . . ?
N6 C18 H18 124.2 . . ?
N5 C18 H18 124.2 . . ?
C20 C19 N5 107.0(5) . . ?
C20 C19 H19 126.5 . . ?
N5 C19 H19 126.5 . . ?
C19 C20 N6 108.9(4) . . ?
C19 C20 H20 125.5 . . ?
N6 C20 H20 125.5 . . ?
O2 C21 O1 121.7(4) . . ?
O2 C21 C22 121.4(4) . . ?
O1 C21 C22 116.9(5) . . ?
C27 C22 C23 119.7(4) . . ?
C27 C22 C21 120.4(5) . . ?
C23 C22 C21 120.0(4) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 119.1(5) . . ?
C23 C24 N7 121.9(5) . . ?
C25 C24 N7 119.0(6) . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 C28 119.5(5) . . ?
C27 C26 C28 120.7(5) . . ?
C22 C27 C26 119.8(5) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O3 C28 O4 121.9(5) . . ?
O3 C28 C26 121.3(5) . . ?
O4 C28 C26 116.8(5) . . ?
N1 Cd1 O4 109.61(16) . 1_545 ?
N1 Cd1 N6 120.89(16) . . ?
O4 Cd1 N6 110.99(16) 1_545 . ?
N1 Cd1 O1 118.51(14) . . ?
O4 Cd1 O1 88.86(13) 1_545 . ?
N6 Cd1 O1 103.41(14) . . ?
N1 Cd1 O2 83.99(13) . . ?
O4 Cd1 O2 140.33(14) 1_545 . ?
N6 Cd1 O2 90.81(14) . . ?
O1 Cd1 O2 53.08(12) . . ?
C1 N1 C3 106.5(4) . . ?
C1 N1 Cd1 121.8(3) . . ?
C3 N1 Cd1 131.5(3) . . ?
C1 N2 C2 106.9(4) . . ?
C1 N2 C4 126.9(4) . . ?
C2 N2 C4 126.2(4) . . ?
C8 N3 C6 107.4(4) . . ?
C8 N3 H3A 120(4) . . ?
C6 N3 H3A 132(4) . . ?
C8 N4 C7 105.5(4) . . ?
C18 N5 C19 106.3(4) . . ?
C18 N5 C17 127.5(4) . . ?
C19 N5 C17 126.0(4) . . ?
C18 N6 C20 106.3(4) . . ?
C18 N6 Cd1 124.1(4) . . ?
C20 N6 Cd1 129.6(3) . . ?
C24 N7 H7A 121(5) . . ?
C24 N7 H7B 117(4) . . ?
H7A N7 H7B 120(7) . . ?
C21 O1 Cd1 98.2(3) . . ?
C21 O2 Cd1 87.0(3) . . ?
C28 O4 Cd1 102.7(3) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N1 -0.2(6) . . . . ?
C6 C4 C5 C16 -0.5(8) . . . 1_556 ?
N2 C4 C5 C16 -177.4(5) . . . 1_556 ?
C5 C4 C6 N3 179.0(5) . . . . ?
N2 C4 C6 N3 -4.1(9) . . . . ?
C5 C4 C6 C7 -0.8(8) . . . . ?
N2 C4 C6 C7 176.1(4) . . . . ?
C4 C6 C7 N4 -179.1(5) . . . . ?
N3 C6 C7 N4 1.0(6) . . . . ?
C4 C6 C7 C17 2.2(8) . . . 1_556 ?
N3 C6 C7 C17 -177.7(5) . . . 1_556 ?
N4 C8 C9 C14 -167.6(6) . . . . ?
N3 C8 C9 C14 10.3(8) . . . . ?
N4 C8 C9 C10 10.6(9) . . . . ?
N3 C8 C9 C10 -171.4(5) . . . . ?
C14 C9 C10 C11 1.4(9) . . . . ?
C8 C9 C10 C11 -176.9(5) . . . . ?
C9 C10 C11 C12 -1.8(10) . . . . ?
C10 C11 C12 C13 1.2(10) . . . . ?
C10 C11 C12 C15 -178.6(7) . . . . ?
C11 C12 C13 C14 -0.3(10) . . . . ?
C15 C12 C13 C14 179.6(6) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
C8 C9 C14 C13 177.8(5) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C13 C12 C15 O5 178.4(9) . . . . ?
C11 C12 C15 O5 -1.7(14) . . . . ?
C5 C16 C17 C7 0.9(8) 1_554 . . 1_554 ?
C5 C16 C17 N5 179.1(5) 1_554 . . . ?
N5 C19 C20 N6 0.4(6) . . . . ?
O2 C21 C22 C27 14.3(8) . . . . ?
O1 C21 C22 C27 -165.3(5) . . . . ?
O2 C21 C22 C23 -165.8(5) . . . . ?
O1 C21 C22 C23 14.6(7) . . . . ?
C27 C22 C23 C24 -0.2(9) . . . . ?
C21 C22 C23 C24 179.9(6) . . . . ?
C22 C23 C24 C25 1.2(10) . . . . ?
C22 C23 C24 N7 -178.6(7) . . . . ?
C23 C24 C25 C26 -0.9(10) . . . . ?
N7 C24 C25 C26 178.9(7) . . . . ?
C24 C25 C26 C27 -0.4(9) . . . . ?
C24 C25 C26 C28 -179.6(6) . . . . ?
C23 C22 C27 C26 -1.1(8) . . . . ?
C21 C22 C27 C26 178.8(5) . . . . ?
C25 C26 C27 C22 1.4(8) . . . . ?
C28 C26 C27 C22 -179.4(5) . . . . ?
C25 C26 C28 O3 -175.1(6) . . . . ?
C27 C26 C28 O3 5.7(9) . . . . ?
C25 C26 C28 O4 4.9(8) . . . . ?
C27 C26 C28 O4 -174.2(5) . . . . ?
N2 C1 N1 C3 -0.1(6) . . . . ?
N2 C1 N1 Cd1 175.8(3) . . . . ?
C2 C3 N1 C1 0.2(6) . . . . ?
C2 C3 N1 Cd1 -175.1(4) . . . . ?
O4 Cd1 N1 C1 -99.0(4) 1_545 . . . ?
N6 Cd1 N1 C1 130.0(4) . . . . ?
O1 Cd1 N1 C1 0.7(4) . . . . ?
O2 Cd1 N1 C1 42.6(4) . . . . ?
O4 Cd1 N1 C3 75.7(5) 1_545 . . . ?
N6 Cd1 N1 C3 -55.3(5) . . . . ?
O1 Cd1 N1 C3 175.4(4) . . . . ?
O2 Cd1 N1 C3 -142.7(5) . . . . ?
N1 C1 N2 C2 -0.1(6) . . . . ?
N1 C1 N2 C4 -177.9(4) . . . . ?
C3 C2 N2 C1 0.2(6) . . . . ?
C3 C2 N2 C4 178.1(5) . . . . ?
C6 C4 N2 C1 85.8(7) . . . . ?
C5 C4 N2 C1 -97.4(7) . . . . ?
C6 C4 N2 C2 -91.7(7) . . . . ?
C5 C4 N2 C2 85.2(7) . . . . ?
N4 C8 N3 C6 0.5(6) . . . . ?
C9 C8 N3 C6 -177.7(5) . . . . ?
C4 C6 N3 C8 179.3(5) . . . . ?
C7 C6 N3 C8 -0.9(5) . . . . ?
N3 C8 N4 C7 0.1(6) . . . . ?
C9 C8 N4 C7 178.3(5) . . . . ?
C17 C7 N4 C8 177.8(5) 1_556 . . . ?
C6 C7 N4 C8 -0.7(6) . . . . ?
N6 C18 N5 C19 1.3(6) . . . . ?
N6 C18 N5 C17 -174.1(5) . . . . ?
C20 C19 N5 C18 -1.0(6) . . . . ?
C20 C19 N5 C17 174.5(5) . . . . ?
C16 C17 N5 C18 -173.2(5) . . . . ?
C7 C17 N5 C18 5.0(8) 1_554 . . . ?
C16 C17 N5 C19 12.2(8) . . . . ?
C7 C17 N5 C19 -169.6(5) 1_554 . . . ?
N5 C18 N6 C20 -1.1(6) . . . . ?
N5 C18 N6 Cd1 176.1(3) . . . . ?
C19 C20 N6 C18 0.4(6) . . . . ?
C19 C20 N6 Cd1 -176.6(4) . . . . ?
N1 Cd1 N6 C18 124.4(4) . . . . ?
O4 Cd1 N6 C18 -6.0(5) 1_545 . . . ?
O1 Cd1 N6 C18 -100.0(4) . . . . ?
O2 Cd1 N6 C18 -152.1(4) . . . . ?
N1 Cd1 N6 C20 -59.1(5) . . . . ?
O4 Cd1 N6 C20 170.5(4) 1_545 . . . ?
O1 Cd1 N6 C20 76.5(5) . . . . ?
O2 Cd1 N6 C20 24.4(5) . . . . ?
O2 C21 O1 Cd1 0.9(6) . . . . ?
C22 C21 O1 Cd1 -179.5(4) . . . . ?
N1 Cd1 O1 C21 55.7(3) . . . . ?
O4 Cd1 O1 C21 167.5(3) 1_545 . . . ?
N6 Cd1 O1 C21 -81.2(3) . . . . ?
O2 Cd1 O1 C21 -0.5(3) . . . . ?
O1 C21 O2 Cd1 -0.8(5) . . . . ?
C22 C21 O2 Cd1 179.6(4) . . . . ?
N1 Cd1 O2 C21 -132.3(3) . . . . ?
O4 Cd1 O2 C21 -18.6(4) 1_545 . . . ?
N6 Cd1 O2 C21 106.7(3) . . . . ?
O1 Cd1 O2 C21 0.5(3) . . . . ?
O3 C28 O4 Cd1 -3.3(7) . . . 1_565 ?
C26 C28 O4 Cd1 176.6(4) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.67
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.622
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.117
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.386 0.575 0.231 44 14 ' '
2 0.396 0.317 0.472 7 3 ' '
3 0.613 0.425 0.769 44 14 ' '
4 0.604 0.683 0.528 7 3 ' '
_platon_squeeze_details          
; 
;


####################################################################### 
# 
# 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 1519500'
_audit_update_record             
;
2016-11-28 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        1
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Cd N6 O8'
_chemical_formula_weight         682.93

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.5995(5)
_cell_length_b                   10.4630(5)
_cell_length_c                   13.6518(7)
_cell_angle_alpha                75.977(2)
_cell_angle_beta                 83.235(2)
_cell_angle_gamma                88.0250(10)
_cell_volume                     1321.03(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4933
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      1.717
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   '(North et al., 1968)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11771
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.60
_reflns_number_total             6138
_reflns_number_gt                4939
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0353P)²+1.1174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6067
_refine_ls_number_parameters     409
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7500(4) 0.0205(3) 0.0581(3) 0.0322(8) Uani 1 1 d . . .
H1 H 0.6904 0.0927 0.0574 0.039 Uiso 1 1 calc R . .
C2 C 0.8688(4) -0.1374(3) 0.0136(3) 0.0320(8) Uani 1 1 d . . .
H2 H 0.9064 -0.1952 -0.0248 0.038 Uiso 1 1 calc R . .
C3 C 0.8956(4) -0.1402(4) 0.1088(3) 0.0347(8) Uani 1 1 d . . .
H3 H 0.9543 -0.1988 0.1478 0.042 Uiso 1 1 calc R . .
C4 C 0.8149(4) -0.0065(3) 0.2335(2) 0.0284(7) Uani 1 1 d . . .
C5 C 0.9032(4) 0.0860(4) 0.2472(2) 0.0334(8) Uani 1 1 d . . .
H5 H 0.9628 0.1322 0.1924 0.040 Uiso 1 1 calc R . .
C6 C 0.9048(4) 0.1120(3) 0.3432(3) 0.0338(8) Uani 1 1 d . . .
H6 H 0.9643 0.1765 0.3506 0.041 Uiso 1 1 calc R . .
C7 C 0.8203(4) 0.0441(3) 0.4265(2) 0.0265(7) Uani 1 1 d . . .
C8 C 0.7278(3) -0.0498(3) 0.4140(2) 0.0249(7) Uani 1 1 d . . .
C9 C 0.7258(3) -0.0720(3) 0.3167(2) 0.0258(7) Uani 1 1 d . . .
C10 C 0.5696(4) -0.1951(3) 0.4278(3) 0.0295(7) Uani 1 1 d . . .
C11 C 0.4590(4) -0.2939(3) 0.4695(3) 0.0322(8) Uani 1 1 d . . .
C12 C 0.3967(4) -0.3067(4) 0.5693(3) 0.0392(9) Uani 1 1 d . . .
H12 H 0.4247 -0.2526 0.6082 0.047 Uiso 1 1 calc R . .
C13 C 0.2935(4) -0.3998(4) 0.6102(3) 0.0407(9) Uani 1 1 d . . .
H13 H 0.2521 -0.4081 0.6765 0.049 Uiso 1 1 calc R . .
C14 C 0.2519(4) -0.4810(4) 0.5522(3) 0.0397(9) Uani 1 1 d . . .
C15 C 0.3132(4) -0.4694(4) 0.4541(3) 0.0433(10) Uani 1 1 d . . .
H15 H 0.2859 -0.5246 0.4157 0.052 Uiso 1 1 calc R . .
C16 C 0.4159(4) -0.3753(4) 0.4125(3) 0.0378(9) Uani 1 1 d . . .
H16 H 0.4562 -0.3668 0.3458 0.045 Uiso 1 1 calc R . .
C17 C 0.1451(5) -0.5831(4) 0.5962(4) 0.0530(11) Uani 1 1 d . . .
H17 H 0.1241 -0.6379 0.5556 0.064 Uiso 1 1 calc R . .
C18 C 0.9031(4) 0.1720(3) 0.5414(3) 0.0326(8) Uani 1 1 d . . .
H18 H 0.9645 0.2291 0.4944 0.039 Uiso 1 1 calc R . .
C19 C 0.8717(4) 0.1704(3) -0.3596(3) 0.0332(8) Uani 1 1 d . . .
H19 H 0.9074 0.2279 -0.3266 0.040 Uiso 1 1 calc R . .
C20 C 0.7539(4) 0.0134(3) -0.3874(3) 0.0325(8) Uani 1 1 d . . .
H20 H 0.6946 -0.0579 -0.3783 0.039 Uiso 1 1 calc R . .
C21 C 0.5872(4) 0.2727(3) -0.1457(2) 0.0320(8) Uani 1 1 d . . .
C22 C 0.5124(4) 0.4001(3) -0.1408(2) 0.0295(7) Uani 1 1 d . . .
C23 C 0.5886(4) 0.5142(3) -0.1489(3) 0.0304(8) Uani 1 1 d . . .
H23 H 0.6861 0.5115 -0.1564 0.036 Uiso 1 1 calc R . .
C24 C 0.5188(4) 0.6315(3) -0.1456(3) 0.0305(8) Uani 1 1 d . . .
C25 C 0.3742(4) 0.6342(4) -0.1332(3) 0.0401(9) Uani 1 1 d . . .
H25 H 0.3273 0.7130 -0.1314 0.048 Uiso 1 1 calc R . .
C26 C 0.2979(4) 0.5212(4) -0.1234(3) 0.0447(10) Uani 1 1 d . . .
C27 C 0.3672(4) 0.4045(3) -0.1287(3) 0.0373(9) Uani 1 1 d . . .
H27 H 0.3161 0.3290 -0.1243 0.045 Uiso 1 1 calc R . .
C28 C 0.5984(4) 0.7578(3) -0.1572(3) 0.0330(8) Uani 1 1 d . . .
Cd1 Cd 0.67615(3) 0.01620(2) -0.157637(18) 0.02834(9) Uani 1 1 d . . .
H3B H 0.594(4) -0.190(4) 0.285(3) 0.034(11) Uiso 1 1 d . . .
N1 N 0.7775(3) -0.0362(3) -0.0180(2) 0.0289(6) Uani 1 1 d . . .
N2 N 0.8187(3) -0.0389(3) 0.13674(19) 0.0266(6) Uani 1 1 d . . .
N3 N 0.6251(3) -0.1658(3) 0.3272(2) 0.0307(7) Uani 1 1 d . . .
N4 N 0.6299(3) -0.1293(3) 0.4827(2) 0.0290(6) Uani 1 1 d . . .
N5 N 0.8264(3) 0.0724(3) 0.5235(2) 0.0263(6) Uani 1 1 d . . .
N6 N 0.7781(3) 0.0700(3) -0.3148(2) 0.0313(7) Uani 1 1 d . . .
O1 O 0.5134(3) 0.1799(2) -0.15899(19) 0.0361(6) Uani 1 1 d . . .
O2 O 0.7148(3) 0.2602(2) -0.1394(2) 0.0443(7) Uani 1 1 d . . .
O3 O 0.1546(3) 0.5341(4) -0.1121(3) 0.0766(12) Uani 1 1 d . . .
H3A H 0.1190 0.4612 -0.0896 0.115 Uiso 1 1 calc R . .
O4 O 0.7275(3) 0.7611(2) -0.1767(2) 0.0443(7) Uani 1 1 d . . .
O5 O 0.5250(3) 0.8572(2) -0.1451(2) 0.0480(7) Uani 1 1 d . . .
O6 O 0.0828(4) -0.6015(3) 0.6799(3) 0.0776(11) Uani 1 1 d . . .
O1W O 0.9239(4) 0.3817(4) 0.9306(4) 0.0844(14) Uani 1 1 d . . .
O2W O 0.1144(5) 0.3612(5) 0.3240(3) 0.0813(12) Uani 1 1 d D . .
H1WA H 0.847(6) 0.341(5) 0.918(4) 0.082(18) Uiso 1 1 d . . .
H2WA H 0.060(6) 0.427(5) 0.323(6) 0.14(3) Uiso 1 1 d D . .
H1WB H 0.898(9) 0.404(9) 0.978(7) 0.18(5) Uiso 1 1 d . . .
H2WB H 0.137(10) 0.343(9) 0.261(7) 0.23(5) Uiso 1 1 d 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
C1 N1 1.313(4) . ?
C1 N2 1.338(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.348(5) . ?
C2 N1 1.370(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(5) . ?
C4 C9 1.388(4) . ?
C4 N2 1.438(4) . ?
C5 C6 1.403(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(4) . ?
C7 N5 1.433(4) . ?
C8 N4 1.387(4) . ?
C8 C9 1.405(4) . ?
C9 N3 1.372(4) . ?
C10 N4 1.322(4) . ?
C10 N3 1.378(4) . ?
C10 C11 1.473(5) . ?
C11 C16 1.387(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(6) . ?
C14 C17 1.474(5) . ?
C15 C16 1.388(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O6 1.201(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.345(5) 1_556 ?
C18 N5 1.382(4) . ?
C18 H18 0.9300 . ?
C19 C18 1.345(5) 1_554 ?
C19 N6 1.382(4) . ?
C19 H19 0.9300 . ?
C20 N6 1.317(4) . ?
C20 N5 1.346(4) 1_554 ?
C20 H20 0.9300 . ?
C21 O2 1.238(4) . ?
C21 O1 1.280(4) . ?
C21 C22 1.504(5) . ?
C22 C27 1.385(5) . ?
C22 C23 1.396(4) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(5) . ?
C24 C28 1.515(4) . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 O3 1.372(5) . ?
C26 C27 1.384(5) . ?
C27 H27 0.9300 . ?
C28 O4 1.236(4) . ?
C28 O5 1.269(4) . ?
Cd1 N1 2.185(3) . ?
Cd1 N6 2.200(3) . ?
Cd1 O5 2.207(2) 1_545 ?
Cd1 O1 2.276(2) . ?
N3 H3B 0.78(4) . ?
N5 C20 1.346(4) 1_556 ?
O3 H3A 0.8200 . ?
O5 Cd1 2.207(2) 1_565 ?
O1W H1WA 0.92(6) . ?
O1W H1WB 0.75(9) . ?
O2W H2WA 0.851(10) . ?
O2W H2WB 0.92(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
N1 C1 N2 111.2(3) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C3 C2 N1 109.6(3) . . ?
C3 C2 H2 125.2 . . ?
N1 C2 H2 125.2 . . ?
C2 C3 N2 106.1(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 118.1(3) . . ?
C5 C4 N2 120.9(3) . . ?
C9 C4 N2 121.0(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 N5 119.6(3) . . ?
C8 C7 N5 121.5(3) . . ?
N4 C8 C7 131.4(3) . . ?
N4 C8 C9 110.0(3) . . ?
C7 C8 C9 118.7(3) . . ?
N3 C9 C4 132.1(3) . . ?
N3 C9 C8 105.8(3) . . ?
C4 C9 C8 122.2(3) . . ?
N4 C10 N3 113.0(3) . . ?
N4 C10 C11 124.2(3) . . ?
N3 C10 C11 122.8(3) . . ?
C16 C11 C12 119.2(3) . . ?
C16 C11 C10 121.6(3) . . ?
C12 C11 C10 119.2(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 C17 119.4(4) . . ?
C13 C14 C17 120.3(4) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.5(4) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O6 C17 C14 125.6(4) . . ?
O6 C17 H17 117.2 . . ?
C14 C17 H17 117.2 . . ?
C19 C18 N5 106.6(3) 1_556 . ?
C19 C18 H18 126.7 1_556 . ?
N5 C18 H18 126.7 . . ?
C18 C19 N6 109.3(3) 1_554 . ?
C18 C19 H19 125.3 1_554 . ?
N6 C19 H19 125.3 . . ?
N6 C20 N5 111.1(3) . 1_554 ?
N6 C20 H20 124.5 . . ?
N5 C20 H20 124.5 1_554 . ?
O2 C21 O1 122.1(3) . . ?
O2 C21 C22 121.0(3) . . ?
O1 C21 C22 116.9(3) . . ?
C27 C22 C23 119.8(3) . . ?
C27 C22 C21 119.9(3) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C28 119.2(3) . . ?
C23 C24 C28 121.2(3) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
O3 C26 C25 116.5(4) . . ?
O3 C26 C27 123.7(3) . . ?
C25 C26 C27 119.7(3) . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
O4 C28 O5 123.1(3) . . ?
O4 C28 C24 120.8(3) . . ?
O5 C28 C24 116.1(3) . . ?
N1 Cd1 N6 127.52(11) . . ?
N1 Cd1 O5 105.63(11) . 1_545 ?
N6 Cd1 O5 108.43(10) . 1_545 ?
N1 Cd1 O1 113.28(9) . . ?
N6 Cd1 O1 101.49(10) . . ?
O5 Cd1 O1 96.08(9) 1_545 . ?
C1 N1 C2 106.0(3) . . ?
C1 N1 Cd1 124.3(2) . . ?
C2 N1 Cd1 129.4(2) . . ?
C1 N2 C3 107.2(3) . . ?
C1 N2 C4 127.8(3) . . ?
C3 N2 C4 125.0(3) . . ?
C9 N3 C10 106.5(3) . . ?
C9 N3 H3B 128(3) . . ?
C10 N3 H3B 125(3) . . ?
C10 N4 C8 104.8(3) . . ?
C20 N5 C18 106.9(3) 1_556 . ?
C20 N5 C7 127.3(3) 1_556 . ?
C18 N5 C7 125.7(3) . . ?
C20 N6 C19 106.1(3) . . ?
C20 N6 Cd1 124.9(2) . . ?
C19 N6 Cd1 128.9(2) . . ?
C21 O1 Cd1 101.5(2) . . ?
C26 O3 H3A 109.5 . . ?
C28 O5 Cd1 105.7(2) . 1_565 ?
H1WA O1W H1WB 103(7) . . ?
H2WA O2W H2WB 114(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.3(4) . . . . ?
C9 C4 C5 C6 1.0(6) . . . . ?
N2 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 C7 1.3(6) . . . . ?
C5 C6 C7 C8 -2.1(6) . . . . ?
C5 C6 C7 N5 179.2(3) . . . . ?
C6 C7 C8 N4 -178.4(3) . . . . ?
N5 C7 C8 N4 0.4(6) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
N5 C7 C8 C9 179.3(3) . . . . ?
C5 C4 C9 N3 178.4(4) . . . . ?
N2 C4 C9 N3 -4.3(6) . . . . ?
C5 C4 C9 C8 -2.5(5) . . . . ?
N2 C4 C9 C8 174.8(3) . . . . ?
N4 C8 C9 N3 0.2(4) . . . . ?
C7 C8 C9 N3 -179.0(3) . . . . ?
N4 C8 C9 C4 -179.1(3) . . . . ?
C7 C8 C9 C4 1.7(5) . . . . ?
N4 C10 C11 C16 -169.1(4) . . . . ?
N3 C10 C11 C16 8.1(6) . . . . ?
N4 C10 C11 C12 10.3(6) . . . . ?
N3 C10 C11 C12 -172.5(3) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?
C10 C11 C12 C13 -179.4(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C12 C13 C14 C17 178.1(4) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C17 C14 C15 C16 -178.8(4) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
C10 C11 C16 C15 178.8(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C15 C14 C17 O6 -178.8(5) . . . . ?
C13 C14 C17 O6 3.2(7) . . . . ?
O2 C21 C22 C27 -167.8(3) . . . . ?
O1 C21 C22 C27 13.7(5) . . . . ?
O2 C21 C22 C23 12.6(5) . . . . ?
O1 C21 C22 C23 -166.0(3) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 179.1(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C23 C24 C28 -178.3(3) . . . . ?
C23 C24 C25 C26 0.4(6) . . . . ?
C28 C24 C25 C26 179.4(4) . . . . ?
C24 C25 C26 O3 -179.5(4) . . . . ?
C24 C25 C26 C27 -1.8(6) . . . . ?
O3 C26 C27 C22 179.6(4) . . . . ?
C25 C26 C27 C22 2.0(6) . . . . ?
C23 C22 C27 C26 -0.9(5) . . . . ?
C21 C22 C27 C26 179.5(3) . . . . ?
C25 C24 C28 O4 -174.0(4) . . . . ?
C23 C24 C28 O4 5.0(5) . . . . ?
C25 C24 C28 O5 6.3(5) . . . . ?
C23 C24 C28 O5 -174.7(3) . . . . ?
N2 C1 N1 C2 0.0(4) . . . . ?
N2 C1 N1 Cd1 174.7(2) . . . . ?
C3 C2 N1 C1 -0.2(4) . . . . ?
C3 C2 N1 Cd1 -174.5(2) . . . . ?
N6 Cd1 N1 C1 126.6(3) . . . . ?
O5 Cd1 N1 C1 -104.5(3) 1_545 . . . ?
O1 Cd1 N1 C1 -0.6(3) . . . . ?
N6 Cd1 N1 C2 -60.1(3) . . . . ?
O5 Cd1 N1 C2 68.9(3) 1_545 . . . ?
O1 Cd1 N1 C2 172.8(3) . . . . ?
N1 C1 N2 C3 0.2(4) . . . . ?
N1 C1 N2 C4 -179.5(3) . . . . ?
C2 C3 N2 C1 -0.3(4) . . . . ?
C2 C3 N2 C4 179.4(3) . . . . ?
C5 C4 N2 C1 -86.8(5) . . . . ?
C9 C4 N2 C1 95.9(4) . . . . ?
C5 C4 N2 C3 93.6(4) . . . . ?
C9 C4 N2 C3 -83.7(4) . . . . ?
C4 C9 N3 C10 180.0(4) . . . . ?
C8 C9 N3 C10 0.8(4) . . . . ?
N4 C10 N3 C9 -1.6(4) . . . . ?
C11 C10 N3 C9 -179.1(3) . . . . ?
N3 C10 N4 C8 1.7(4) . . . . ?
C11 C10 N4 C8 179.1(3) . . . . ?
C7 C8 N4 C10 177.9(4) . . . . ?
C9 C8 N4 C10 -1.1(4) . . . . ?
C19 C18 N5 C20 -1.0(4) 1_556 . . 1_556 ?
C19 C18 N5 C7 175.6(3) 1_556 . . . ?
C6 C7 N5 C20 -178.3(4) . . . 1_556 ?
C8 C7 N5 C20 3.0(5) . . . 1_556 ?
C6 C7 N5 C18 5.8(5) . . . . ?
C8 C7 N5 C18 -172.9(3) . . . . ?
N5 C20 N6 C19 -0.3(4) 1_554 . . . ?
N5 C20 N6 Cd1 176.7(2) 1_554 . . . ?
C18 C19 N6 C20 -0.4(4) 1_554 . . . ?
C18 C19 N6 Cd1 -177.2(2) 1_554 . . . ?
N1 Cd1 N6 C20 126.4(3) . . . . ?
O5 Cd1 N6 C20 -1.5(3) 1_545 . . . ?
O1 Cd1 N6 C20 -102.0(3) . . . . ?
N1 Cd1 N6 C19 -57.4(3) . . . . ?
O5 Cd1 N6 C19 174.8(3) 1_545 . . . ?
O1 Cd1 N6 C19 74.3(3) . . . . ?
O2 C21 O1 Cd1 2.4(4) . . . . ?
C22 C21 O1 Cd1 -179.1(2) . . . . ?
N1 Cd1 O1 C21 57.7(2) . . . . ?
N6 Cd1 O1 C21 -82.1(2) . . . . ?
O5 Cd1 O1 C21 167.7(2) 1_545 . . . ?
O4 C28 O5 Cd1 -3.1(4) . . . 1_565 ?
C24 C28 O5 Cd1 176.5(2) . . . 1_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3B O1 0.78(4) 2.08(4) 2.822(4) 158(4) 2_655
O3 H3A O1W 0.82 2.04 2.697(5) 137.3 1_454
O1W H1WA O2 0.92(6) 1.89(6) 2.789(5) 166(5) 1_556
O2W H2WA O6 0.851(10) 2.239(12) 3.089(6) 180(9) 2_556
O1W H1WB O3 0.75(9) 2.09(9) 2.838(6) 174(10) 2_666
O2W H2WB O4 0.92(7) 2.09(5) 2.894(5) 145(9) 2_665

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.090
